5-amino-3-[(Z)-2-(6-chloro-1,3-benzodioxol-5-yl)-1-cyanoethenyl]-1-phenylpyrazole-4-carbonitrile

C20H12ClN5O2 — CID 5287167

IUPAC5-amino-3-[(Z)-2-(6-chloro-1,3-benzodioxol-5-yl)-1-cyanoethenyl]-1-phenylpyrazole-4-carbonitrile
SMILESN#C/C(=C\c1cc2c(cc1Cl)OCO2)c1nn(-c2ccccc2)c(N)c1C#N
InChIInChI=1S/C20H12ClN5O2/c21-16-8-18-17(27-11-28-18)7-12(16)6-13(9-22)19-15(10-23)20(24)26(25-19)14-4-2-1-3-5-14/h1-8H,11,24H2/b13-6+
InChIKeySAJHMMHAQSJKNU-AWNIVKPZSA-N
MW389.80 g/mol
LogP3.77
Rot. Bonds3

About 5-amino-3-[(Z)-2-(6-chloro-1,3-benzodioxol-5-yl)-1-cyanoethenyl]-1-phenylpyrazole-4-carbonitrile

5-amino-3-[(Z)-2-(6-chloro-1,3-benzodioxol-5-yl)-1-cyanoethenyl]-1-phenylpyrazole-4-carbonitrile (PubChem CID 5287167) has the molecular formula C20H12ClN5O2 and a molecular weight of 389.80 g/mol. Its IUPAC name is 5-amino-3-[(Z)-2-(6-chloro-1,3-benzodioxol-5-yl)-1-cyanoethenyl]-1-phenylpyrazole-4-carbonitrile.

Molecular Properties

Compound Name5-amino-3-[(Z)-2-(6-chloro-1,3-benzodioxol-5-yl)-1-cyanoethenyl]-1-phenylpyrazole-4-carbonitrile
PubChem CID5287167
Molecular FormulaC20H12ClN5O2
Molecular Weight389.80 g/mol
Exact Mass389.07
IUPAC Name5-amino-3-[(Z)-2-(6-chloro-1,3-benzodioxol-5-yl)-1-cyanoethenyl]-1-phenylpyrazole-4-carbonitrile
SMILESN#C/C(=C\c1cc2c(cc1Cl)OCO2)c1nn(-c2ccccc2)c(N)c1C#N
InChIInChI=1S/C20H12ClN5O2/c21-16-8-18-17(27-11-28-18)7-12(16)6-13(9-22)19-15(10-23)20(24)26(25-19)14-4-2-1-3-5-14/h1-8H,11,24H2/b13-6+
InChIKeySAJHMMHAQSJKNU-AWNIVKPZSA-N
XLogP3.77
TPSA109.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.80
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 5-amino-3-[(Z)-2-(6-chloro-1,3-benzodioxol-5-yl)-1-cyanoethenyl]-1-phenylpyrazole-4-carbonitrile with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-amino-3-[(Z)-2-(6-chloro-1,3-benzodioxol-5-yl)-1-cyanoethenyl]-1-phenylpyrazole-4-carbonitrile?
The IUPAC name of 5-amino-3-[(Z)-2-(6-chloro-1,3-benzodioxol-5-yl)-1-cyanoethenyl]-1-phenylpyrazole-4-carbonitrile (CID 5287167) is 5-amino-3-[(Z)-2-(6-chloro-1,3-benzodioxol-5-yl)-1-cyanoethenyl]-1-phenylpyrazole-4-carbonitrile.
What is the SMILES notation for 5-amino-3-[(Z)-2-(6-chloro-1,3-benzodioxol-5-yl)-1-cyanoethenyl]-1-phenylpyrazole-4-carbonitrile?
The canonical SMILES for 5-amino-3-[(Z)-2-(6-chloro-1,3-benzodioxol-5-yl)-1-cyanoethenyl]-1-phenylpyrazole-4-carbonitrile is N#C/C(=C\c1cc2c(cc1Cl)OCO2)c1nn(-c2ccccc2)c(N)c1C#N.
What is the InChIKey of 5-amino-3-[(Z)-2-(6-chloro-1,3-benzodioxol-5-yl)-1-cyanoethenyl]-1-phenylpyrazole-4-carbonitrile?
The InChIKey is SAJHMMHAQSJKNU-AWNIVKPZSA-N. The full InChI is InChI=1S/C20H12ClN5O2/c21-16-8-18-17(27-11-28-18)7-12(16)6-13(9-22)19-15(10-23)20(24)26(25-19)14-4-2-1-3-5-14/h1-8H,11,24H2/b13-6+.
What are the key properties of 5-amino-3-[(Z)-2-(6-chloro-1,3-benzodioxol-5-yl)-1-cyanoethenyl]-1-phenylpyrazole-4-carbonitrile?
5-amino-3-[(Z)-2-(6-chloro-1,3-benzodioxol-5-yl)-1-cyanoethenyl]-1-phenylpyrazole-4-carbonitrile has a molecular weight of 389.80 g/mol, XLogP of 3.77, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-[(Z)-2-(6-chloro-1,3-benzodioxol-5-yl)-1-cyanoethenyl]-1-phenylpyrazole-4-carbonitrile is sourced from PubChem (CID 5287167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).