N-benzyl-1-(2-cyanoethyl)-3-(4-methoxy-3-nitrophenyl)pyrazole-4-carboxamide

C21H19N5O4 — CID 2474158

IUPACN-benzyl-1-(2-cyanoethyl)-3-(4-methoxy-3-nitrophenyl)pyrazole-4-carboxamide
SMILESCOc1ccc(-c2nn(CCC#N)cc2C(=O)NCc2ccccc2)cc1[N+](=O)[O-]
InChIInChI=1S/C21H19N5O4/c1-30-19-9-8-16(12-18(19)26(28)29)20-17(14-25(24-20)11-5-10-22)21(27)23-13-15-6-3-2-4-7-15/h2-4,6-9,12,14H,5,11,13H2,1H3,(H,23,27)
InChIKeyAMFYWEBJYIKXNM-UHFFFAOYSA-N
MW405.41 g/mol
LogP3.31
Rot. Bonds8

About N-benzyl-1-(2-cyanoethyl)-3-(4-methoxy-3-nitrophenyl)pyrazole-4-carboxamide

N-benzyl-1-(2-cyanoethyl)-3-(4-methoxy-3-nitrophenyl)pyrazole-4-carboxamide (PubChem CID 2474158) has the molecular formula C21H19N5O4 and a molecular weight of 405.41 g/mol. Its IUPAC name is N-benzyl-1-(2-cyanoethyl)-3-(4-methoxy-3-nitrophenyl)pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-benzyl-1-(2-cyanoethyl)-3-(4-methoxy-3-nitrophenyl)pyrazole-4-carboxamide
PubChem CID2474158
Molecular FormulaC21H19N5O4
Molecular Weight405.41 g/mol
Exact Mass405.14
IUPAC NameN-benzyl-1-(2-cyanoethyl)-3-(4-methoxy-3-nitrophenyl)pyrazole-4-carboxamide
SMILESCOc1ccc(-c2nn(CCC#N)cc2C(=O)NCc2ccccc2)cc1[N+](=O)[O-]
InChIInChI=1S/C21H19N5O4/c1-30-19-9-8-16(12-18(19)26(28)29)20-17(14-25(24-20)11-5-10-22)21(27)23-13-15-6-3-2-4-7-15/h2-4,6-9,12,14H,5,11,13H2,1H3,(H,23,27)
InChIKeyAMFYWEBJYIKXNM-UHFFFAOYSA-N
XLogP3.31
TPSA123.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.41
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-benzyl-1-(2-cyanoethyl)-3-(4-methoxy-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 N-benzyl-1-(2-cyanoethyl)-3-(4-methoxy-3-nitrophenyl)pyrazole-4-carboxamide?
The IUPAC name of N-benzyl-1-(2-cyanoethyl)-3-(4-methoxy-3-nitrophenyl)pyrazole-4-carboxamide (CID 2474158) is N-benzyl-1-(2-cyanoethyl)-3-(4-methoxy-3-nitrophenyl)pyrazole-4-carboxamide.
What is the SMILES notation for N-benzyl-1-(2-cyanoethyl)-3-(4-methoxy-3-nitrophenyl)pyrazole-4-carboxamide?
The canonical SMILES for N-benzyl-1-(2-cyanoethyl)-3-(4-methoxy-3-nitrophenyl)pyrazole-4-carboxamide is COc1ccc(-c2nn(CCC#N)cc2C(=O)NCc2ccccc2)cc1[N+](=O)[O-].
What is the InChIKey of N-benzyl-1-(2-cyanoethyl)-3-(4-methoxy-3-nitrophenyl)pyrazole-4-carboxamide?
The InChIKey is AMFYWEBJYIKXNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5O4/c1-30-19-9-8-16(12-18(19)26(28)29)20-17(14-25(24-20)11-5-10-22)21(27)23-13-15-6-3-2-4-7-15/h2-4,6-9,12,14H,5,11,13H2,1H3,(H,23,27).
What are the key properties of N-benzyl-1-(2-cyanoethyl)-3-(4-methoxy-3-nitrophenyl)pyrazole-4-carboxamide?
N-benzyl-1-(2-cyanoethyl)-3-(4-methoxy-3-nitrophenyl)pyrazole-4-carboxamide has a molecular weight of 405.41 g/mol, XLogP of 3.31, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-1-(2-cyanoethyl)-3-(4-methoxy-3-nitrophenyl)pyrazole-4-carboxamide is sourced from PubChem (CID 2474158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).