3-[1-phenyl-4-[(Z)-1,2,4-triazol-4-yliminomethyl]pyrazol-3-yl]chromen-2-one

C21H14N6O2 — CID 9014471

IUPAC3-[1-phenyl-4-[(Z)-1,2,4-triazol-4-yliminomethyl]pyrazol-3-yl]chromen-2-one
SMILESO=c1oc2ccccc2cc1-c1nn(-c2ccccc2)cc1/C=N\n1cnnc1
InChIInChI=1S/C21H14N6O2/c28-21-18(10-15-6-4-5-9-19(15)29-21)20-16(11-24-26-13-22-23-14-26)12-27(25-20)17-7-2-1-3-8-17/h1-14H/b24-11-
InChIKeyRKMAXLHRNXNRJZ-MYKKPKGFSA-N
MW382.38 g/mol
LogP3.12
Rot. Bonds4

About 3-[1-phenyl-4-[(Z)-1,2,4-triazol-4-yliminomethyl]pyrazol-3-yl]chromen-2-one

3-[1-phenyl-4-[(Z)-1,2,4-triazol-4-yliminomethyl]pyrazol-3-yl]chromen-2-one (PubChem CID 9014471) has the molecular formula C21H14N6O2 and a molecular weight of 382.38 g/mol. Its IUPAC name is 3-[1-phenyl-4-[(Z)-1,2,4-triazol-4-yliminomethyl]pyrazol-3-yl]chromen-2-one.

Molecular Properties

Compound Name3-[1-phenyl-4-[(Z)-1,2,4-triazol-4-yliminomethyl]pyrazol-3-yl]chromen-2-one
PubChem CID9014471
Molecular FormulaC21H14N6O2
Molecular Weight382.38 g/mol
Exact Mass382.12
IUPAC Name3-[1-phenyl-4-[(Z)-1,2,4-triazol-4-yliminomethyl]pyrazol-3-yl]chromen-2-one
SMILESO=c1oc2ccccc2cc1-c1nn(-c2ccccc2)cc1/C=N\n1cnnc1
InChIInChI=1S/C21H14N6O2/c28-21-18(10-15-6-4-5-9-19(15)29-21)20-16(11-24-26-13-22-23-14-26)12-27(25-20)17-7-2-1-3-8-17/h1-14H/b24-11-
InChIKeyRKMAXLHRNXNRJZ-MYKKPKGFSA-N
XLogP3.12
TPSA91.10 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.38
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 3-[1-phenyl-4-[(Z)-1,2,4-triazol-4-yliminomethyl]pyrazol-3-yl]chromen-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(Z)-1-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]-N-(1,2,4-triazol-4-yl)methanimine
CID 9014474
3-[4-(benzyliminomethyl)-1-phenylpyrazol-3-yl]chromen-2-one
CID 2319465
3-[4-[(4-hydroxyphenyl)iminomethyl]-1-phenylpyrazol-3-yl]chromen-2-one
CID 5083663
N-[[3-(2-oxochromen-3-yl)-1-phenylpyrazol-4-yl]methylideneamino]benzenesulfonamide
CID 5234334
3-[[3-(2-oxochromen-3-yl)-1-phenylpyrazol-4-yl]methylideneamino]-1,3-diazaspiro[4.5]decane-2,4-dione
CID 3586779
5,6-dimethyl-3-[(E)-[3-(2-oxochromen-3-yl)-1-phenylpyrazol-4-yl]methylideneamino]thieno[2,3-d]pyrimidin-4-one
CID 55352870
2-chloro-N-[(E)-[3-(2-oxochromen-3-yl)-1-phenylpyrazol-4-yl]methylideneamino]benzamide
CID 75460469
3-[1-phenyl-4-[[4-(N-propan-2-ylanilino)phenyl]iminomethyl]pyrazol-3-yl]chromen-2-one
CID 23797018
3-[1-phenyl-4-[[[4-(trifluoromethoxy)phenyl]hydrazinylidene]methyl]pyrazol-3-yl]chromen-2-one
CID 71900301
3-[4-[[(3-methyl-1,3-benzothiazol-2-ylidene)hydrazinylidene]methyl]-1-phenylpyrazol-3-yl]chromen-2-one
CID 2436493
2,5-dimethyl-N-[(E)-[3-(2-oxochromen-3-yl)-1-phenylpyrazol-4-yl]methylideneamino]furan-3-carboxamide
CID 6903034
3-(2-oxochromen-3-yl)-1-phenylpyrazole-4-carboxylate
CID 2333871

Frequently Asked Questions

What is the IUPAC name of 3-[1-phenyl-4-[(Z)-1,2,4-triazol-4-yliminomethyl]pyrazol-3-yl]chromen-2-one?
The IUPAC name of 3-[1-phenyl-4-[(Z)-1,2,4-triazol-4-yliminomethyl]pyrazol-3-yl]chromen-2-one (CID 9014471) is 3-[1-phenyl-4-[(Z)-1,2,4-triazol-4-yliminomethyl]pyrazol-3-yl]chromen-2-one.
What is the SMILES notation for 3-[1-phenyl-4-[(Z)-1,2,4-triazol-4-yliminomethyl]pyrazol-3-yl]chromen-2-one?
The canonical SMILES for 3-[1-phenyl-4-[(Z)-1,2,4-triazol-4-yliminomethyl]pyrazol-3-yl]chromen-2-one is O=c1oc2ccccc2cc1-c1nn(-c2ccccc2)cc1/C=N\n1cnnc1.
What is the InChIKey of 3-[1-phenyl-4-[(Z)-1,2,4-triazol-4-yliminomethyl]pyrazol-3-yl]chromen-2-one?
The InChIKey is RKMAXLHRNXNRJZ-MYKKPKGFSA-N. The full InChI is InChI=1S/C21H14N6O2/c28-21-18(10-15-6-4-5-9-19(15)29-21)20-16(11-24-26-13-22-23-14-26)12-27(25-20)17-7-2-1-3-8-17/h1-14H/b24-11-.
What are the key properties of 3-[1-phenyl-4-[(Z)-1,2,4-triazol-4-yliminomethyl]pyrazol-3-yl]chromen-2-one?
3-[1-phenyl-4-[(Z)-1,2,4-triazol-4-yliminomethyl]pyrazol-3-yl]chromen-2-one has a molecular weight of 382.38 g/mol, XLogP of 3.12, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-phenyl-4-[(Z)-1,2,4-triazol-4-yliminomethyl]pyrazol-3-yl]chromen-2-one is sourced from PubChem (CID 9014471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).