1-(2-cyanoethyl)-3-(3,4-dimethoxyphenyl)-N-(3-nitrophenyl)pyrazole-4-carboxamide

C21H19N5O5 — CID 2967986

IUPAC1-(2-cyanoethyl)-3-(3,4-dimethoxyphenyl)-N-(3-nitrophenyl)pyrazole-4-carboxamide
SMILESCOc1ccc(-c2nn(CCC#N)cc2C(=O)Nc2cccc([N+](=O)[O-])c2)cc1OC
InChIInChI=1S/C21H19N5O5/c1-30-18-8-7-14(11-19(18)31-2)20-17(13-25(24-20)10-4-9-22)21(27)23-15-5-3-6-16(12-15)26(28)29/h3,5-8,11-13H,4,10H2,1-2H3,(H,23,27)
InChIKeySRLLREUJIHWJIZ-UHFFFAOYSA-N
MW421.41 g/mol
LogP3.64
Rot. Bonds8

About 1-(2-cyanoethyl)-3-(3,4-dimethoxyphenyl)-N-(3-nitrophenyl)pyrazole-4-carboxamide

1-(2-cyanoethyl)-3-(3,4-dimethoxyphenyl)-N-(3-nitrophenyl)pyrazole-4-carboxamide (PubChem CID 2967986) has the molecular formula C21H19N5O5 and a molecular weight of 421.41 g/mol. Its IUPAC name is 1-(2-cyanoethyl)-3-(3,4-dimethoxyphenyl)-N-(3-nitrophenyl)pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-(2-cyanoethyl)-3-(3,4-dimethoxyphenyl)-N-(3-nitrophenyl)pyrazole-4-carboxamide
PubChem CID2967986
Molecular FormulaC21H19N5O5
Molecular Weight421.41 g/mol
Exact Mass421.14
IUPAC Name1-(2-cyanoethyl)-3-(3,4-dimethoxyphenyl)-N-(3-nitrophenyl)pyrazole-4-carboxamide
SMILESCOc1ccc(-c2nn(CCC#N)cc2C(=O)Nc2cccc([N+](=O)[O-])c2)cc1OC
InChIInChI=1S/C21H19N5O5/c1-30-18-8-7-14(11-19(18)31-2)20-17(13-25(24-20)10-4-9-22)21(27)23-15-5-3-6-16(12-15)26(28)29/h3,5-8,11-13H,4,10H2,1-2H3,(H,23,27)
InChIKeySRLLREUJIHWJIZ-UHFFFAOYSA-N
XLogP3.64
TPSA132.31 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.41
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-(2-cyanoethyl)-3-(3,4-dimethoxyphenyl)-N-(3-nitrophenyl)pyrazole-4-carboxamide 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 1-(2-cyanoethyl)-3-(3,4-dimethoxyphenyl)-N-(3-nitrophenyl)pyrazole-4-carboxamide?
The IUPAC name of 1-(2-cyanoethyl)-3-(3,4-dimethoxyphenyl)-N-(3-nitrophenyl)pyrazole-4-carboxamide (CID 2967986) is 1-(2-cyanoethyl)-3-(3,4-dimethoxyphenyl)-N-(3-nitrophenyl)pyrazole-4-carboxamide.
What is the SMILES notation for 1-(2-cyanoethyl)-3-(3,4-dimethoxyphenyl)-N-(3-nitrophenyl)pyrazole-4-carboxamide?
The canonical SMILES for 1-(2-cyanoethyl)-3-(3,4-dimethoxyphenyl)-N-(3-nitrophenyl)pyrazole-4-carboxamide is COc1ccc(-c2nn(CCC#N)cc2C(=O)Nc2cccc([N+](=O)[O-])c2)cc1OC.
What is the InChIKey of 1-(2-cyanoethyl)-3-(3,4-dimethoxyphenyl)-N-(3-nitrophenyl)pyrazole-4-carboxamide?
The InChIKey is SRLLREUJIHWJIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5O5/c1-30-18-8-7-14(11-19(18)31-2)20-17(13-25(24-20)10-4-9-22)21(27)23-15-5-3-6-16(12-15)26(28)29/h3,5-8,11-13H,4,10H2,1-2H3,(H,23,27).
What are the key properties of 1-(2-cyanoethyl)-3-(3,4-dimethoxyphenyl)-N-(3-nitrophenyl)pyrazole-4-carboxamide?
1-(2-cyanoethyl)-3-(3,4-dimethoxyphenyl)-N-(3-nitrophenyl)pyrazole-4-carboxamide has a molecular weight of 421.41 g/mol, XLogP of 3.64, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-cyanoethyl)-3-(3,4-dimethoxyphenyl)-N-(3-nitrophenyl)pyrazole-4-carboxamide is sourced from PubChem (CID 2967986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).