1-(3-chloro-4-fluorophenyl)-3-(4-methoxyphenyl)pyrazole-5-carboxylic acid

C17H12ClFN2O3 — CID 91871386

IUPAC1-(3-chloro-4-fluorophenyl)-3-(4-methoxyphenyl)pyrazole-5-carboxylic acid
SMILESCOc1ccc(-c2cc(C(=O)O)n(-c3ccc(F)c(Cl)c3)n2)cc1
InChIInChI=1S/C17H12ClFN2O3/c1-24-12-5-2-10(3-6-12)15-9-16(17(22)23)21(20-15)11-4-7-14(19)13(18)8-11/h2-9H,1H3,(H,22,23)
InChIKeyVKFIQBIZTHXBSZ-UHFFFAOYSA-N
MW346.75 g/mol
LogP4.04
Rot. Bonds4

About 1-(3-chloro-4-fluorophenyl)-3-(4-methoxyphenyl)pyrazole-5-carboxylic acid

1-(3-chloro-4-fluorophenyl)-3-(4-methoxyphenyl)pyrazole-5-carboxylic acid (PubChem CID 91871386) has the molecular formula C17H12ClFN2O3 and a molecular weight of 346.75 g/mol. Its IUPAC name is 1-(3-chloro-4-fluorophenyl)-3-(4-methoxyphenyl)pyrazole-5-carboxylic acid.

Molecular Properties

Compound Name1-(3-chloro-4-fluorophenyl)-3-(4-methoxyphenyl)pyrazole-5-carboxylic acid
PubChem CID91871386
Molecular FormulaC17H12ClFN2O3
Molecular Weight346.75 g/mol
Exact Mass346.05
IUPAC Name1-(3-chloro-4-fluorophenyl)-3-(4-methoxyphenyl)pyrazole-5-carboxylic acid
SMILESCOc1ccc(-c2cc(C(=O)O)n(-c3ccc(F)c(Cl)c3)n2)cc1
InChIInChI=1S/C17H12ClFN2O3/c1-24-12-5-2-10(3-6-12)15-9-16(17(22)23)21(20-15)11-4-7-14(19)13(18)8-11/h2-9H,1H3,(H,22,23)
InChIKeyVKFIQBIZTHXBSZ-UHFFFAOYSA-N
XLogP4.04
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.75
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-fluorophenyl)-3-(4-methoxyphenyl)pyrazole-5-carboxylic acid?
The IUPAC name of 1-(3-chloro-4-fluorophenyl)-3-(4-methoxyphenyl)pyrazole-5-carboxylic acid (CID 91871386) is 1-(3-chloro-4-fluorophenyl)-3-(4-methoxyphenyl)pyrazole-5-carboxylic acid.
What is the SMILES notation for 1-(3-chloro-4-fluorophenyl)-3-(4-methoxyphenyl)pyrazole-5-carboxylic acid?
The canonical SMILES for 1-(3-chloro-4-fluorophenyl)-3-(4-methoxyphenyl)pyrazole-5-carboxylic acid is COc1ccc(-c2cc(C(=O)O)n(-c3ccc(F)c(Cl)c3)n2)cc1.
What is the InChIKey of 1-(3-chloro-4-fluorophenyl)-3-(4-methoxyphenyl)pyrazole-5-carboxylic acid?
The InChIKey is VKFIQBIZTHXBSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClFN2O3/c1-24-12-5-2-10(3-6-12)15-9-16(17(22)23)21(20-15)11-4-7-14(19)13(18)8-11/h2-9H,1H3,(H,22,23).
What are the key properties of 1-(3-chloro-4-fluorophenyl)-3-(4-methoxyphenyl)pyrazole-5-carboxylic acid?
1-(3-chloro-4-fluorophenyl)-3-(4-methoxyphenyl)pyrazole-5-carboxylic acid has a molecular weight of 346.75 g/mol, XLogP of 4.04, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-fluorophenyl)-3-(4-methoxyphenyl)pyrazole-5-carboxylic acid is sourced from PubChem (CID 91871386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).