IMPPAT Phytochemical information: 
3,6-Dimethyl-1H-indazole

3,6-Dimethyl-1H-indazole
Summary

SMILES: Cc1ccc2c(c1)n[nH]c2C
InChI: InChI=1S/C9H10N2/c1-6-3-4-8-7(2)10-11-9(8)5-6/h3-5H,1-2H3,(H,10,11)
InChIKey: YELUYTLFUPWAIQ-UHFFFAOYSA-N
DeepSMILES: Ccccccc6)n[nH]c5C
Scaffold Graph/Node/Bond level: c1ccc2n[nH]cc2c1
Scaffold Graph/Node level: C1CCC2NNCC2C1
Scaffold Graph level: C1CCC2CCCC2C1
Functional groups: cn[nH]c
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Organoheterocyclic compounds
ClassyFire Class: Benzopyrazoles
ClassyFire Subclass: Indazoles
NP Classifier Biosynthetic pathway: Alkaloids
Synonymous chemical names:
3,6-dimethyl-1h-indazole
External chemical identifiers:
CID:CID_589741; ZINC:ZINC000032189050; SureChEMBL:SCHEMBL12247
Chemical structure download


3,6-Dimethyl-1H-indazole
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 146.19
Log P RDKit 2.18
Topological polar surface area (Å2) RDKit 28.68
Number of hydrogen bond acceptors RDKit 1
Number of hydrogen bond donors RDKit 1
Number of carbon atoms RDKit 9
Number of heavy atoms RDKit 11
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 7
Number of sp3 hybridized carbon atoms RDKit 2
Shape complexity RDKit 0.22
Number of rotatable bonds RDKit 0
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


3,6-Dimethyl-1H-indazole
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 1
Ghose filter RDKit Failed
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 0.605928


3,6-Dimethyl-1H-indazole
ADME properties
Property nameToolProperty value
Bioavailability score SwissADME 0.55
Solubility class [ESOL] SwissADME Soluble
Solubility class [Silicos-IT] SwissADME Soluble
Blood Brain Barrier permeation SwissADME Yes
Gastrointestinal absorption SwissADME High
Log Kp (Skin permeation, cm/s) SwissADME -5.54
Number of PAINS structural alerts SwissADME 0
Number of Brenk structural alerts SwissADME 0
CYP1A2 inhibitor SwissADME Yes
CYP2C19 inhibitor SwissADME No
CYP2C9 inhibitor SwissADME No
CYP2D6 inhibitor SwissADME No
CYP3A4 inhibitor SwissADME No
P-glycoprotein substrate SwissADME No