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

C10H6ClN3O4 — CID 82864853

IUPAC1-(3-chloro-4-nitrophenyl)pyrazole-3-carboxylic acid
SMILESO=C(O)c1ccn(-c2ccc([N+](=O)[O-])c(Cl)c2)n1
InChIInChI=1S/C10H6ClN3O4/c11-7-5-6(1-2-9(7)14(17)18)13-4-3-8(12-13)10(15)16/h1-5H,(H,15,16)
InChIKeyRGWVYAVHMOZOCA-UHFFFAOYSA-N
MW267.63 g/mol
LogP2.13
Rot. Bonds3

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

1-(3-chloro-4-nitrophenyl)pyrazole-3-carboxylic acid (PubChem CID 82864853) has the molecular formula C10H6ClN3O4 and a molecular weight of 267.63 g/mol. Its IUPAC name is 1-(3-chloro-4-nitrophenyl)pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name1-(3-chloro-4-nitrophenyl)pyrazole-3-carboxylic acid
PubChem CID82864853
Molecular FormulaC10H6ClN3O4
Molecular Weight267.63 g/mol
Exact Mass267.00
IUPAC Name1-(3-chloro-4-nitrophenyl)pyrazole-3-carboxylic acid
SMILESO=C(O)c1ccn(-c2ccc([N+](=O)[O-])c(Cl)c2)n1
InChIInChI=1S/C10H6ClN3O4/c11-7-5-6(1-2-9(7)14(17)18)13-4-3-8(12-13)10(15)16/h1-5H,(H,15,16)
InChIKeyRGWVYAVHMOZOCA-UHFFFAOYSA-N
XLogP2.13
TPSA98.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.63
LogP ≤ 52.13
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'}

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Related Compounds

1-(3-chloro-4-nitrophenyl)triazole-4-carboxylic acid
CID 82864487
1-(3-chloro-4-nitrophenyl)-4-hydroxypyrazole-3-carboxylic acid
CID 82865004
1-(3-chloro-4-nitrophenyl)-4-(2-hydroxyethyl)pyrazole-3-carboxylic acid
CID 82865897
5-[3-(methylcarbamoyl)pyrazol-1-yl]-2-nitrobenzoic acid
CID 64780177
1-(4,5-dimethyl-2-nitrophenyl)pyrazole-3-carboxylic acid
CID 62098951
N-[[1-(3-chloro-4-nitrophenyl)pyrazol-3-yl]methyl]-2-methylpropan-2-amine
CID 82866046
2-[1-(3-chloro-4-nitrophenyl)triazol-4-yl]acetic acid
CID 107461208
1-(5-chloro-3-pyridinyl)pyrazole-3-carboxylic acid
CID 164644778
3-[1-(3-chloro-4-nitrophenyl)triazol-4-yl]propanoic acid
CID 107460537
1-(2-fluoro-6-nitrophenyl)pyrazole-3-carboxylic acid
CID 81312471
1-(2,4,5-trichlorophenyl)pyrazole-3-carboxylic acid
CID 43363604
1-(4-formylphenyl)pyrazole-3-carboxylic acid
CID 165460673

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-nitrophenyl)pyrazole-3-carboxylic acid?
The IUPAC name of 1-(3-chloro-4-nitrophenyl)pyrazole-3-carboxylic acid (CID 82864853) is 1-(3-chloro-4-nitrophenyl)pyrazole-3-carboxylic acid.
What is the SMILES notation for 1-(3-chloro-4-nitrophenyl)pyrazole-3-carboxylic acid?
The canonical SMILES for 1-(3-chloro-4-nitrophenyl)pyrazole-3-carboxylic acid is O=C(O)c1ccn(-c2ccc([N+](=O)[O-])c(Cl)c2)n1.
What is the InChIKey of 1-(3-chloro-4-nitrophenyl)pyrazole-3-carboxylic acid?
The InChIKey is RGWVYAVHMOZOCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6ClN3O4/c11-7-5-6(1-2-9(7)14(17)18)13-4-3-8(12-13)10(15)16/h1-5H,(H,15,16).
What are the key properties of 1-(3-chloro-4-nitrophenyl)pyrazole-3-carboxylic acid?
1-(3-chloro-4-nitrophenyl)pyrazole-3-carboxylic acid has a molecular weight of 267.63 g/mol, XLogP of 2.13, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-nitrophenyl)pyrazole-3-carboxylic acid is sourced from PubChem (CID 82864853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).