3-(4-chloro-3-methylphenyl)-1-prop-2-enylpyrazole-5-carboxylic acid

C14H13ClN2O2 — CID 84761172

IUPAC3-(4-chloro-3-methylphenyl)-1-prop-2-enylpyrazole-5-carboxylic acid
SMILESC=CCn1nc(-c2ccc(Cl)c(C)c2)cc1C(=O)O
InChIInChI=1S/C14H13ClN2O2/c1-3-6-17-13(14(18)19)8-12(16-17)10-4-5-11(15)9(2)7-10/h3-5,7-8H,1,6H2,2H3,(H,18,19)
InChIKeyOATSLJZRKVWVTL-UHFFFAOYSA-N
MW276.72 g/mol
LogP3.40
Rot. Bonds4

About 3-(4-chloro-3-methylphenyl)-1-prop-2-enylpyrazole-5-carboxylic acid

3-(4-chloro-3-methylphenyl)-1-prop-2-enylpyrazole-5-carboxylic acid (PubChem CID 84761172) has the molecular formula C14H13ClN2O2 and a molecular weight of 276.72 g/mol. Its IUPAC name is 3-(4-chloro-3-methylphenyl)-1-prop-2-enylpyrazole-5-carboxylic acid.

Molecular Properties

Compound Name3-(4-chloro-3-methylphenyl)-1-prop-2-enylpyrazole-5-carboxylic acid
PubChem CID84761172
Molecular FormulaC14H13ClN2O2
Molecular Weight276.72 g/mol
Exact Mass276.07
IUPAC Name3-(4-chloro-3-methylphenyl)-1-prop-2-enylpyrazole-5-carboxylic acid
SMILESC=CCn1nc(-c2ccc(Cl)c(C)c2)cc1C(=O)O
InChIInChI=1S/C14H13ClN2O2/c1-3-6-17-13(14(18)19)8-12(16-17)10-4-5-11(15)9(2)7-10/h3-5,7-8H,1,6H2,2H3,(H,18,19)
InChIKeyOATSLJZRKVWVTL-UHFFFAOYSA-N
XLogP3.40
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.72
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(3,4-dichlorophenyl)-1-prop-2-enylpyrazole-5-carboxylic acid
CID 84761173
3-(3-chlorophenyl)-1-prop-2-enylpyrazole-5-carboxylic acid
CID 84761196
3-(4-methyl-3-nitrophenyl)-1-prop-2-enylpyrazole-5-carboxylic acid
CID 84761192
3-(4-methoxyphenyl)-1-prop-2-enylpyrazole-5-carboxylic acid
CID 82300302
3-(1-methyl-2-oxo-3H-indol-5-yl)-1-prop-2-enylpyrazole-5-carboxylic acid
CID 82308194
1-prop-2-enyl-3-pyridin-2-ylpyrazole-5-carboxylic acid
CID 84761183
3-(4-methylphenyl)-1-[(4-methylphenyl)methyl]pyrazole-5-carboxylic acid
CID 91871540
1-prop-2-enyl-3-propylpyrazole-5-carboxylic acid
CID 82281782
1-[(2,4-dichlorophenyl)methyl]-3-(4-methylphenyl)pyrazole-5-carboxylic acid
CID 91871325
3-(3,4-dichlorophenyl)-1-propan-2-ylpyrazole-5-carboxylic acid
CID 83559430
1-[(2,5-dichlorophenyl)methyl]-3-(4-methoxyphenyl)pyrazole-5-carboxylic acid
CID 91871347
3-(4-methyl-3-nitrophenyl)-1-propylpyrazole-5-carboxylic acid
CID 84761159

Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-3-methylphenyl)-1-prop-2-enylpyrazole-5-carboxylic acid?
The IUPAC name of 3-(4-chloro-3-methylphenyl)-1-prop-2-enylpyrazole-5-carboxylic acid (CID 84761172) is 3-(4-chloro-3-methylphenyl)-1-prop-2-enylpyrazole-5-carboxylic acid.
What is the SMILES notation for 3-(4-chloro-3-methylphenyl)-1-prop-2-enylpyrazole-5-carboxylic acid?
The canonical SMILES for 3-(4-chloro-3-methylphenyl)-1-prop-2-enylpyrazole-5-carboxylic acid is C=CCn1nc(-c2ccc(Cl)c(C)c2)cc1C(=O)O.
What is the InChIKey of 3-(4-chloro-3-methylphenyl)-1-prop-2-enylpyrazole-5-carboxylic acid?
The InChIKey is OATSLJZRKVWVTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClN2O2/c1-3-6-17-13(14(18)19)8-12(16-17)10-4-5-11(15)9(2)7-10/h3-5,7-8H,1,6H2,2H3,(H,18,19).
What are the key properties of 3-(4-chloro-3-methylphenyl)-1-prop-2-enylpyrazole-5-carboxylic acid?
3-(4-chloro-3-methylphenyl)-1-prop-2-enylpyrazole-5-carboxylic acid has a molecular weight of 276.72 g/mol, XLogP of 3.40, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-3-methylphenyl)-1-prop-2-enylpyrazole-5-carboxylic acid is sourced from PubChem (CID 84761172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).