1-(2-chlorophenyl)-3-(4-methoxyphenyl)pyrazole-5-carboxylic acid

C17H13ClN2O3 — CID 812164

IUPAC1-(2-chlorophenyl)-3-(4-methoxyphenyl)pyrazole-5-carboxylic acid
SMILESCOc1ccc(-c2cc(C(=O)O)n(-c3ccccc3Cl)n2)cc1
InChIInChI=1S/C17H13ClN2O3/c1-23-12-8-6-11(7-9-12)14-10-16(17(21)22)20(19-14)15-5-3-2-4-13(15)18/h2-10H,1H3,(H,21,22)
InChIKeyHTLUPEAULXAMKS-UHFFFAOYSA-N
MW328.76 g/mol
LogP3.90
Rot. Bonds4

About 1-(2-chlorophenyl)-3-(4-methoxyphenyl)pyrazole-5-carboxylic acid

1-(2-chlorophenyl)-3-(4-methoxyphenyl)pyrazole-5-carboxylic acid (PubChem CID 812164) has the molecular formula C17H13ClN2O3 and a molecular weight of 328.76 g/mol. Its IUPAC name is 1-(2-chlorophenyl)-3-(4-methoxyphenyl)pyrazole-5-carboxylic acid.

Molecular Properties

Compound Name1-(2-chlorophenyl)-3-(4-methoxyphenyl)pyrazole-5-carboxylic acid
PubChem CID812164
Molecular FormulaC17H13ClN2O3
Molecular Weight328.76 g/mol
Exact Mass328.06
IUPAC Name1-(2-chlorophenyl)-3-(4-methoxyphenyl)pyrazole-5-carboxylic acid
SMILESCOc1ccc(-c2cc(C(=O)O)n(-c3ccccc3Cl)n2)cc1
InChIInChI=1S/C17H13ClN2O3/c1-23-12-8-6-11(7-9-12)14-10-16(17(21)22)20(19-14)15-5-3-2-4-13(15)18/h2-10H,1H3,(H,21,22)
InChIKeyHTLUPEAULXAMKS-UHFFFAOYSA-N
XLogP3.90
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.76
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(2-chlorophenyl)-3-(4-methoxyphenyl)pyrazole-5-carboxylic acid?
The IUPAC name of 1-(2-chlorophenyl)-3-(4-methoxyphenyl)pyrazole-5-carboxylic acid (CID 812164) is 1-(2-chlorophenyl)-3-(4-methoxyphenyl)pyrazole-5-carboxylic acid.
What is the SMILES notation for 1-(2-chlorophenyl)-3-(4-methoxyphenyl)pyrazole-5-carboxylic acid?
The canonical SMILES for 1-(2-chlorophenyl)-3-(4-methoxyphenyl)pyrazole-5-carboxylic acid is COc1ccc(-c2cc(C(=O)O)n(-c3ccccc3Cl)n2)cc1.
What is the InChIKey of 1-(2-chlorophenyl)-3-(4-methoxyphenyl)pyrazole-5-carboxylic acid?
The InChIKey is HTLUPEAULXAMKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClN2O3/c1-23-12-8-6-11(7-9-12)14-10-16(17(21)22)20(19-14)15-5-3-2-4-13(15)18/h2-10H,1H3,(H,21,22).
What are the key properties of 1-(2-chlorophenyl)-3-(4-methoxyphenyl)pyrazole-5-carboxylic acid?
1-(2-chlorophenyl)-3-(4-methoxyphenyl)pyrazole-5-carboxylic acid has a molecular weight of 328.76 g/mol, XLogP of 3.90, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chlorophenyl)-3-(4-methoxyphenyl)pyrazole-5-carboxylic acid is sourced from PubChem (CID 812164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).