5-chloro-3-cyclopropyl-1-(4-nitrophenyl)pyrazole-4-carboxylic acid

C13H10ClN3O4 — CID 63353804

IUPAC5-chloro-3-cyclopropyl-1-(4-nitrophenyl)pyrazole-4-carboxylic acid
SMILESO=C(O)c1c(C2CC2)nn(-c2ccc([N+](=O)[O-])cc2)c1Cl
InChIInChI=1S/C13H10ClN3O4/c14-12-10(13(18)19)11(7-1-2-7)15-16(12)8-3-5-9(6-4-8)17(20)21/h3-7H,1-2H2,(H,18,19)
InChIKeyJYFWANDEUYLLFC-UHFFFAOYSA-N
MW307.69 g/mol
LogP3.01
Rot. Bonds4

About 5-chloro-3-cyclopropyl-1-(4-nitrophenyl)pyrazole-4-carboxylic acid

5-chloro-3-cyclopropyl-1-(4-nitrophenyl)pyrazole-4-carboxylic acid (PubChem CID 63353804) has the molecular formula C13H10ClN3O4 and a molecular weight of 307.69 g/mol. Its IUPAC name is 5-chloro-3-cyclopropyl-1-(4-nitrophenyl)pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name5-chloro-3-cyclopropyl-1-(4-nitrophenyl)pyrazole-4-carboxylic acid
PubChem CID63353804
Molecular FormulaC13H10ClN3O4
Molecular Weight307.69 g/mol
Exact Mass307.04
IUPAC Name5-chloro-3-cyclopropyl-1-(4-nitrophenyl)pyrazole-4-carboxylic acid
SMILESO=C(O)c1c(C2CC2)nn(-c2ccc([N+](=O)[O-])cc2)c1Cl
InChIInChI=1S/C13H10ClN3O4/c14-12-10(13(18)19)11(7-1-2-7)15-16(12)8-3-5-9(6-4-8)17(20)21/h3-7H,1-2H2,(H,18,19)
InChIKeyJYFWANDEUYLLFC-UHFFFAOYSA-N
XLogP3.01
TPSA98.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.69
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5-chloro-3-cyclopropyl-1-(4-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

Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-cyclopropyl-1-(4-nitrophenyl)pyrazole-4-carboxylic acid?
The IUPAC name of 5-chloro-3-cyclopropyl-1-(4-nitrophenyl)pyrazole-4-carboxylic acid (CID 63353804) is 5-chloro-3-cyclopropyl-1-(4-nitrophenyl)pyrazole-4-carboxylic acid.
What is the SMILES notation for 5-chloro-3-cyclopropyl-1-(4-nitrophenyl)pyrazole-4-carboxylic acid?
The canonical SMILES for 5-chloro-3-cyclopropyl-1-(4-nitrophenyl)pyrazole-4-carboxylic acid is O=C(O)c1c(C2CC2)nn(-c2ccc([N+](=O)[O-])cc2)c1Cl.
What is the InChIKey of 5-chloro-3-cyclopropyl-1-(4-nitrophenyl)pyrazole-4-carboxylic acid?
The InChIKey is JYFWANDEUYLLFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClN3O4/c14-12-10(13(18)19)11(7-1-2-7)15-16(12)8-3-5-9(6-4-8)17(20)21/h3-7H,1-2H2,(H,18,19).
What are the key properties of 5-chloro-3-cyclopropyl-1-(4-nitrophenyl)pyrazole-4-carboxylic acid?
5-chloro-3-cyclopropyl-1-(4-nitrophenyl)pyrazole-4-carboxylic acid has a molecular weight of 307.69 g/mol, XLogP of 3.01, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-cyclopropyl-1-(4-nitrophenyl)pyrazole-4-carboxylic acid is sourced from PubChem (CID 63353804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).