Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID010238

Phytochemical name: Pyrazole

Synonymous chemical names:
pyrazole

External chemical identifiers:
CID:CID_1048, ChEMBL:CHEMBL15967, ChEBI:CHEBI:17241, ZINC:ZINC000000895257, FDASRS:3QD5KJZ7ZJ, SureChEMBL:SCHEMBL1384, MolPort-000-165-803

---

Chemical structure information

SMILES:
c1ccn[nH]1

InChI:
InChI=1S/C3H4N2/c1-2-4-5-3-1/h1-3H,(H,4,5)

InChIKey:
WTKZEGDFNFYCGP-UHFFFAOYSA-N

DeepSMILES:
cccn[nH]5

Functional groups:
cn[nH]c

Link to spectral information:
MSBNK-Keio_Univ-KO003866, MSBNK-Keio_Univ-KO003865, MSBNK-Keio_Univ-KO003867, MSBNK-Keio_Univ-KO003863, MSBNK-CASMI_2016-SM815402, MSBNK-Keio_Univ-KO003864

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1cn[nH]c1

Scaffold Graph/Node level:
C1CNNC1

Scaffold Graph level:
C1CCCC1

---

Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Azoles

ClassyFire Subclass: Pyrazoles

NP Classifier Biosynthetic pathway: Alkaloids

NP-Likeness score: -1.275

---

Chemical structure download