3-(3-chlorophenyl)-1-prop-2-enylpyrazole-5-carboxylic acid

C13H11ClN2O2 — CID 84761196

IUPAC3-(3-chlorophenyl)-1-prop-2-enylpyrazole-5-carboxylic acid
SMILESC=CCn1nc(-c2cccc(Cl)c2)cc1C(=O)O
InChIInChI=1S/C13H11ClN2O2/c1-2-6-16-12(13(17)18)8-11(15-16)9-4-3-5-10(14)7-9/h2-5,7-8H,1,6H2,(H,17,18)
InChIKeyVDFCAMXKDOKEQI-UHFFFAOYSA-N
MW262.70 g/mol
LogP3.09
Rot. Bonds4

About 3-(3-chlorophenyl)-1-prop-2-enylpyrazole-5-carboxylic acid

3-(3-chlorophenyl)-1-prop-2-enylpyrazole-5-carboxylic acid (PubChem CID 84761196) has the molecular formula C13H11ClN2O2 and a molecular weight of 262.70 g/mol. Its IUPAC name is 3-(3-chlorophenyl)-1-prop-2-enylpyrazole-5-carboxylic acid.

Molecular Properties

Compound Name3-(3-chlorophenyl)-1-prop-2-enylpyrazole-5-carboxylic acid
PubChem CID84761196
Molecular FormulaC13H11ClN2O2
Molecular Weight262.70 g/mol
Exact Mass262.05
IUPAC Name3-(3-chlorophenyl)-1-prop-2-enylpyrazole-5-carboxylic acid
SMILESC=CCn1nc(-c2cccc(Cl)c2)cc1C(=O)O
InChIInChI=1S/C13H11ClN2O2/c1-2-6-16-12(13(17)18)8-11(15-16)9-4-3-5-10(14)7-9/h2-5,7-8H,1,6H2,(H,17,18)
InChIKeyVDFCAMXKDOKEQI-UHFFFAOYSA-N
XLogP3.09
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.70
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 3-(3-chlorophenyl)-1-prop-2-enylpyrazole-5-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-(3,4-dichlorophenyl)-1-prop-2-enylpyrazole-5-carboxylic acid
CID 84761173
3-(4-chloro-3-methylphenyl)-1-prop-2-enylpyrazole-5-carboxylic acid
CID 84761172
1-prop-2-enyl-3-pyridin-2-ylpyrazole-5-carboxylic acid
CID 84761183
3-(4-methoxyphenyl)-1-prop-2-enylpyrazole-5-carboxylic acid
CID 82300302
3-(4-methyl-3-nitrophenyl)-1-prop-2-enylpyrazole-5-carboxylic acid
CID 84761192
3-(1-methyl-2-oxo-3H-indol-5-yl)-1-prop-2-enylpyrazole-5-carboxylic acid
CID 82308194
1-prop-2-enyl-3-propylpyrazole-5-carboxylic acid
CID 82281782
3-phenyl-1-prop-2-enylpyrazole-5-carbaldehyde
CID 84761202
tert-butyl 3-(3-chlorophenyl)-1-(cyanomethyl)pyrazole-5-carboxylate
CID 118071302
2-[(3-chlorophenyl)methyl]-5-methylpyrazole-3-carboxylic acid
CID 82297625
1-[(2,4-dichlorophenyl)methyl]-3-(4-methylphenyl)pyrazole-5-carboxylic acid
CID 91871325
3-(3-chlorophenyl)-1-methylpyrazole-4-carboxylic acid
CID 43141384

Frequently Asked Questions

What is the IUPAC name of 3-(3-chlorophenyl)-1-prop-2-enylpyrazole-5-carboxylic acid?
The IUPAC name of 3-(3-chlorophenyl)-1-prop-2-enylpyrazole-5-carboxylic acid (CID 84761196) is 3-(3-chlorophenyl)-1-prop-2-enylpyrazole-5-carboxylic acid.
What is the SMILES notation for 3-(3-chlorophenyl)-1-prop-2-enylpyrazole-5-carboxylic acid?
The canonical SMILES for 3-(3-chlorophenyl)-1-prop-2-enylpyrazole-5-carboxylic acid is C=CCn1nc(-c2cccc(Cl)c2)cc1C(=O)O.
What is the InChIKey of 3-(3-chlorophenyl)-1-prop-2-enylpyrazole-5-carboxylic acid?
The InChIKey is VDFCAMXKDOKEQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClN2O2/c1-2-6-16-12(13(17)18)8-11(15-16)9-4-3-5-10(14)7-9/h2-5,7-8H,1,6H2,(H,17,18).
What are the key properties of 3-(3-chlorophenyl)-1-prop-2-enylpyrazole-5-carboxylic acid?
3-(3-chlorophenyl)-1-prop-2-enylpyrazole-5-carboxylic acid has a molecular weight of 262.70 g/mol, XLogP of 3.09, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chlorophenyl)-1-prop-2-enylpyrazole-5-carboxylic acid is sourced from PubChem (CID 84761196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).