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

C20H17N5O4 — CID 2489979

IUPAC1-(2-cyanoethyl)-N-(4-methoxyphenyl)-3-(4-nitrophenyl)pyrazole-4-carboxamide
SMILESCOc1ccc(NC(=O)c2cn(CCC#N)nc2-c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C20H17N5O4/c1-29-17-9-5-15(6-10-17)22-20(26)18-13-24(12-2-11-21)23-19(18)14-3-7-16(8-4-14)25(27)28/h3-10,13H,2,12H2,1H3,(H,22,26)
InChIKeyDWYOMTVECNLOTD-UHFFFAOYSA-N
MW391.39 g/mol
LogP3.63
Rot. Bonds7

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

1-(2-cyanoethyl)-N-(4-methoxyphenyl)-3-(4-nitrophenyl)pyrazole-4-carboxamide (PubChem CID 2489979) has the molecular formula C20H17N5O4 and a molecular weight of 391.39 g/mol. Its IUPAC name is 1-(2-cyanoethyl)-N-(4-methoxyphenyl)-3-(4-nitrophenyl)pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-(2-cyanoethyl)-N-(4-methoxyphenyl)-3-(4-nitrophenyl)pyrazole-4-carboxamide
PubChem CID2489979
Molecular FormulaC20H17N5O4
Molecular Weight391.39 g/mol
Exact Mass391.13
IUPAC Name1-(2-cyanoethyl)-N-(4-methoxyphenyl)-3-(4-nitrophenyl)pyrazole-4-carboxamide
SMILESCOc1ccc(NC(=O)c2cn(CCC#N)nc2-c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C20H17N5O4/c1-29-17-9-5-15(6-10-17)22-20(26)18-13-24(12-2-11-21)23-19(18)14-3-7-16(8-4-14)25(27)28/h3-10,13H,2,12H2,1H3,(H,22,26)
InChIKeyDWYOMTVECNLOTD-UHFFFAOYSA-N
XLogP3.63
TPSA123.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.39
LogP ≤ 53.63
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 1-(2-cyanoethyl)-N-(4-methoxyphenyl)-3-(4-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)-N-(4-methoxyphenyl)-3-(4-nitrophenyl)pyrazole-4-carboxamide?
The IUPAC name of 1-(2-cyanoethyl)-N-(4-methoxyphenyl)-3-(4-nitrophenyl)pyrazole-4-carboxamide (CID 2489979) is 1-(2-cyanoethyl)-N-(4-methoxyphenyl)-3-(4-nitrophenyl)pyrazole-4-carboxamide.
What is the SMILES notation for 1-(2-cyanoethyl)-N-(4-methoxyphenyl)-3-(4-nitrophenyl)pyrazole-4-carboxamide?
The canonical SMILES for 1-(2-cyanoethyl)-N-(4-methoxyphenyl)-3-(4-nitrophenyl)pyrazole-4-carboxamide is COc1ccc(NC(=O)c2cn(CCC#N)nc2-c2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of 1-(2-cyanoethyl)-N-(4-methoxyphenyl)-3-(4-nitrophenyl)pyrazole-4-carboxamide?
The InChIKey is DWYOMTVECNLOTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N5O4/c1-29-17-9-5-15(6-10-17)22-20(26)18-13-24(12-2-11-21)23-19(18)14-3-7-16(8-4-14)25(27)28/h3-10,13H,2,12H2,1H3,(H,22,26).
What are the key properties of 1-(2-cyanoethyl)-N-(4-methoxyphenyl)-3-(4-nitrophenyl)pyrazole-4-carboxamide?
1-(2-cyanoethyl)-N-(4-methoxyphenyl)-3-(4-nitrophenyl)pyrazole-4-carboxamide has a molecular weight of 391.39 g/mol, XLogP of 3.63, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-cyanoethyl)-N-(4-methoxyphenyl)-3-(4-nitrophenyl)pyrazole-4-carboxamide is sourced from PubChem (CID 2489979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).