1-(2-cyanoethyl)-3-(3-nitrophenyl)pyrazole-4-carboxylic acid

C13H10N4O4 — CID 2529509

IUPAC1-(2-cyanoethyl)-3-(3-nitrophenyl)pyrazole-4-carboxylic acid
SMILESN#CCCn1cc(C(=O)O)c(-c2cccc([N+](=O)[O-])c2)n1
InChIInChI=1S/C13H10N4O4/c14-5-2-6-16-8-11(13(18)19)12(15-16)9-3-1-4-10(7-9)17(20)21/h1,3-4,7-8H,2,6H2,(H,18,19)
InChIKeyDVFKYKURBULWSZ-UHFFFAOYSA-N
MW286.25 g/mol
LogP2.07
Rot. Bonds5

About 1-(2-cyanoethyl)-3-(3-nitrophenyl)pyrazole-4-carboxylic acid

1-(2-cyanoethyl)-3-(3-nitrophenyl)pyrazole-4-carboxylic acid (PubChem CID 2529509) has the molecular formula C13H10N4O4 and a molecular weight of 286.25 g/mol. Its IUPAC name is 1-(2-cyanoethyl)-3-(3-nitrophenyl)pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(2-cyanoethyl)-3-(3-nitrophenyl)pyrazole-4-carboxylic acid
PubChem CID2529509
Molecular FormulaC13H10N4O4
Molecular Weight286.25 g/mol
Exact Mass286.07
IUPAC Name1-(2-cyanoethyl)-3-(3-nitrophenyl)pyrazole-4-carboxylic acid
SMILESN#CCCn1cc(C(=O)O)c(-c2cccc([N+](=O)[O-])c2)n1
InChIInChI=1S/C13H10N4O4/c14-5-2-6-16-8-11(13(18)19)12(15-16)9-3-1-4-10(7-9)17(20)21/h1,3-4,7-8H,2,6H2,(H,18,19)
InChIKeyDVFKYKURBULWSZ-UHFFFAOYSA-N
XLogP2.07
TPSA122.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.25
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-nitrophenyl)pyrazole-4-carboxylic acid 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

3-(3-nitrophenyl)-1H-pyrazole-4-carboxylic acid
CID 4202176
1,5-diphenyl-1H-pyrazole-4-carboxylic acid
CID 3801066
1-benzyl-3-phenyl-1H-pyrazole-4-carboxylic acid
CID 2566102
1-Methyl-5-phenyl-1H-pyrazole-4-carboxylic acid
CID 2795474
1-(4-methylphenyl)-3-phenyl-1H-pyrazole-4-carboxylic acid
CID 2513400
1,3-diphenyl-1H-pyrazole-4-carboxylic acid
CID 847409
3-(4-Methylphenyl)-1-phenyl-1H-pyrazole-4-carboxylic acid
CID 882303
3-({[3-(4-nitrophenyl)-1-phenyl-1H-pyrazol-4-yl]carbonyl}amino)benzoic acid
CID 1287979
4-({[1-(2-cyanoethyl)-3-(4-nitrophenyl)-1H-pyrazol-4-yl]carbonyl}amino)benzoic acid
CID 2474174
3-[4-[(E)-hydroxyiminomethyl]-3-(3-nitrophenyl)pyrazol-1-yl]propanoic acid
CID 6903766
1-(2-Carboxyethyl)-3-phenylpyrazole-4-carboxylic acid
CID 2345078
3-(4-Fluorophenyl)-1-phenyl-1H-pyrazole-4-carboxylic acid
CID 740218

Frequently Asked Questions

What is the IUPAC name of 1-(2-cyanoethyl)-3-(3-nitrophenyl)pyrazole-4-carboxylic acid?
The IUPAC name of 1-(2-cyanoethyl)-3-(3-nitrophenyl)pyrazole-4-carboxylic acid (CID 2529509) is 1-(2-cyanoethyl)-3-(3-nitrophenyl)pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-(2-cyanoethyl)-3-(3-nitrophenyl)pyrazole-4-carboxylic acid?
The canonical SMILES for 1-(2-cyanoethyl)-3-(3-nitrophenyl)pyrazole-4-carboxylic acid is N#CCCn1cc(C(=O)O)c(-c2cccc([N+](=O)[O-])c2)n1.
What is the InChIKey of 1-(2-cyanoethyl)-3-(3-nitrophenyl)pyrazole-4-carboxylic acid?
The InChIKey is DVFKYKURBULWSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N4O4/c14-5-2-6-16-8-11(13(18)19)12(15-16)9-3-1-4-10(7-9)17(20)21/h1,3-4,7-8H,2,6H2,(H,18,19).
What are the key properties of 1-(2-cyanoethyl)-3-(3-nitrophenyl)pyrazole-4-carboxylic acid?
1-(2-cyanoethyl)-3-(3-nitrophenyl)pyrazole-4-carboxylic acid has a molecular weight of 286.25 g/mol, XLogP of 2.07, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-cyanoethyl)-3-(3-nitrophenyl)pyrazole-4-carboxylic acid is sourced from PubChem (CID 2529509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).