1-(3-chloro-4-nitrophenyl)-4-(2-hydroxyethyl)pyrazole-3-carboxylic acid

C12H10ClN3O5 — CID 82865897

IUPAC1-(3-chloro-4-nitrophenyl)-4-(2-hydroxyethyl)pyrazole-3-carboxylic acid
SMILESO=C(O)c1nn(-c2ccc([N+](=O)[O-])c(Cl)c2)cc1CCO
InChIInChI=1S/C12H10ClN3O5/c13-9-5-8(1-2-10(9)16(20)21)15-6-7(3-4-17)11(14-15)12(18)19/h1-2,5-6,17H,3-4H2,(H,18,19)
InChIKeyJJFYAWZIBVJACY-UHFFFAOYSA-N
MW311.68 g/mol
LogP1.67
Rot. Bonds5

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

1-(3-chloro-4-nitrophenyl)-4-(2-hydroxyethyl)pyrazole-3-carboxylic acid (PubChem CID 82865897) has the molecular formula C12H10ClN3O5 and a molecular weight of 311.68 g/mol. Its IUPAC name is 1-(3-chloro-4-nitrophenyl)-4-(2-hydroxyethyl)pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name1-(3-chloro-4-nitrophenyl)-4-(2-hydroxyethyl)pyrazole-3-carboxylic acid
PubChem CID82865897
Molecular FormulaC12H10ClN3O5
Molecular Weight311.68 g/mol
Exact Mass311.03
IUPAC Name1-(3-chloro-4-nitrophenyl)-4-(2-hydroxyethyl)pyrazole-3-carboxylic acid
SMILESO=C(O)c1nn(-c2ccc([N+](=O)[O-])c(Cl)c2)cc1CCO
InChIInChI=1S/C12H10ClN3O5/c13-9-5-8(1-2-10(9)16(20)21)15-6-7(3-4-17)11(14-15)12(18)19/h1-2,5-6,17H,3-4H2,(H,18,19)
InChIKeyJJFYAWZIBVJACY-UHFFFAOYSA-N
XLogP1.67
TPSA118.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.68
LogP ≤ 51.67
H-Bond Donors ≤ 52
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-(3-chloro-4-nitrophenyl)-4-(2-hydroxyethyl)pyrazole-3-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

1-(3,4-dichlorophenyl)-4-(2-hydroxyethyl)pyrazole-3-carboxylic acid
CID 43173419
1-(3-chloro-4-nitrophenyl)-4-hydroxypyrazole-3-carboxylic acid
CID 82865004
1-(4-fluoro-2-nitrophenyl)-4-(2-hydroxyethyl)pyrazole-3-carboxylic acid
CID 43381180
1-(3-chloro-4-nitrophenyl)pyrazole-3-carboxylic acid
CID 82864853
1-(3-bromo-4-methylphenyl)-4-(2-hydroxyethyl)pyrazole-3-carboxylic acid
CID 63333756
1-(3-chloro-4-nitrophenyl)triazole-4-carboxylic acid
CID 82864487
2-[1-(3-chloro-4-nitrophenyl)triazol-4-yl]acetic acid
CID 107461208
1-(1-benzothiophen-5-yl)-4-(2-hydroxyethyl)pyrazole-3-carboxylic acid
CID 65474128
1-(3-ethylphenyl)-4-(2-hydroxyethyl)pyrazole-3-carboxylic acid
CID 43318058
3-[1-(3-chloro-4-nitrophenyl)triazol-4-yl]propanoic acid
CID 107460537
4-(2-hydroxyethyl)-1-(3-methylsulfanylphenyl)pyrazole-3-carboxylic acid
CID 43135272
4-(2-hydroxyethyl)-1-(1-methylpyrazol-4-yl)pyrazole-3-carboxylic acid
CID 79779719

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-nitrophenyl)-4-(2-hydroxyethyl)pyrazole-3-carboxylic acid?
The IUPAC name of 1-(3-chloro-4-nitrophenyl)-4-(2-hydroxyethyl)pyrazole-3-carboxylic acid (CID 82865897) is 1-(3-chloro-4-nitrophenyl)-4-(2-hydroxyethyl)pyrazole-3-carboxylic acid.
What is the SMILES notation for 1-(3-chloro-4-nitrophenyl)-4-(2-hydroxyethyl)pyrazole-3-carboxylic acid?
The canonical SMILES for 1-(3-chloro-4-nitrophenyl)-4-(2-hydroxyethyl)pyrazole-3-carboxylic acid is O=C(O)c1nn(-c2ccc([N+](=O)[O-])c(Cl)c2)cc1CCO.
What is the InChIKey of 1-(3-chloro-4-nitrophenyl)-4-(2-hydroxyethyl)pyrazole-3-carboxylic acid?
The InChIKey is JJFYAWZIBVJACY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClN3O5/c13-9-5-8(1-2-10(9)16(20)21)15-6-7(3-4-17)11(14-15)12(18)19/h1-2,5-6,17H,3-4H2,(H,18,19).
What are the key properties of 1-(3-chloro-4-nitrophenyl)-4-(2-hydroxyethyl)pyrazole-3-carboxylic acid?
1-(3-chloro-4-nitrophenyl)-4-(2-hydroxyethyl)pyrazole-3-carboxylic acid has a molecular weight of 311.68 g/mol, XLogP of 1.67, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-nitrophenyl)-4-(2-hydroxyethyl)pyrazole-3-carboxylic acid is sourced from PubChem (CID 82865897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).