IMPPAT Phytochemical information: 
1-Benzyl-3,4,5-trimethyl-1H-pyrazole

1-Benzyl-3,4,5-trimethyl-1H-pyrazole
Summary

SMILES: Cc1nn(c(c1C)C)Cc1ccccc1
InChI: InChI=1S/C13H16N2/c1-10-11(2)14-15(12(10)3)9-13-7-5-4-6-8-13/h4-8H,9H2,1-3H3
InChIKey: KDGAKYBYIHVBDF-UHFFFAOYSA-N
DeepSMILES: Ccnncc5C))C))Ccccccc6
Scaffold Graph/Node/Bond level: c1ccc(Cn2cccn2)cc1
Scaffold Graph/Node level: C1CCC(CN2CCCN2)CC1
Scaffold Graph level: C1CCC(CC2CCCC2)CC1
Functional groups: cnn(C)c
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Benzenoids
ClassyFire Class: Benzene and substituted derivatives
NP Classifier Biosynthetic pathway: Alkaloids
Synonymous chemical names:
1-benzyl-3,4,5-trimethyl-1h-pyrazole
External chemical identifiers:
CID:CID_563178; ZINC:ZINC000040415117; SureChEMBL:SCHEMBL12281117
Chemical structure download


1-Benzyl-3,4,5-trimethyl-1H-pyrazole
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 200.29
Log P RDKit 2.86
Topological polar surface area (Å2) RDKit 17.82
Number of hydrogen bond acceptors RDKit 2
Number of hydrogen bond donors RDKit 0
Number of carbon atoms RDKit 13
Number of heavy atoms RDKit 15
Number of heteroatoms RDKit 2
Number of nitrogen atoms RDKit 2
Number of sulfur atoms RDKit 0
Number of chiral carbon atoms RDKit 0
Stereochemical complexity RDKit 0
Number of sp hybridized carbon atoms RDKit 0
Number of sp2 hybridized carbon atoms RDKit 9
Number of sp3 hybridized carbon atoms RDKit 4
Shape complexity RDKit 0.31
Number of rotatable bonds RDKit 2
Number of aliphatic carbocycles RDKit 0
Number of aliphatic heterocycles RDKit 0
Number of aliphatic rings RDKit 0
Number of aromatic carbocycles RDKit 1
Number of aromatic heterocycles RDKit 1
Number of aromatic rings RDKit 2
Total number of rings RDKit 2
Number of saturated carbocycles RDKit 0
Number of saturated heterocycles RDKit 0
Number of saturated rings RDKit 0
Number of Smallest Set of Smallest Rings (SSSR) RDKit 2


1-Benzyl-3,4,5-trimethyl-1H-pyrazole
Drug-likeness properties
Property nameToolProperty value
Number of Lipinski’s rule of 5 violations RDKit 0
Lipinski’s rule of 5 filter RDKit Passed
Number of Ghose filter violations RDKit 0
Ghose filter RDKit Passed
Veber filter RDKit Good
Pfizer 3/75 filter RDKit Bad
GSK 4/400 filter RDKit Good
Weighted quantitative estimate of drug-likeness (QEDw) score RDKit 0.728534


1-Benzyl-3,4,5-trimethyl-1H-pyrazole
ADME properties
Property nameToolProperty value
Bioavailability score SwissADME 0.55
Solubility class [ESOL] SwissADME Soluble
Solubility class [Silicos-IT] SwissADME Moderately soluble
Blood Brain Barrier permeation SwissADME Yes
Gastrointestinal absorption SwissADME High
Log Kp (Skin permeation, cm/s) SwissADME -5.40
Number of PAINS structural alerts SwissADME 0
Number of Brenk structural alerts SwissADME 0
CYP1A2 inhibitor SwissADME Yes
CYP2C19 inhibitor SwissADME Yes
CYP2C9 inhibitor SwissADME No
CYP2D6 inhibitor SwissADME No
CYP3A4 inhibitor SwissADME No
P-glycoprotein substrate SwissADME No