5-chloro-3-(4-fluoro-3-methylphenyl)-1H-pyrazole-4-carboxylic acid

C11H8ClFN2O2 — CID 82298915

IUPAC5-chloro-3-(4-fluoro-3-methylphenyl)-1H-pyrazole-4-carboxylic acid
SMILESCc1cc(-c2n[nH]c(Cl)c2C(=O)O)ccc1F
InChIInChI=1S/C11H8ClFN2O2/c1-5-4-6(2-3-7(5)13)9-8(11(16)17)10(12)15-14-9/h2-4H,1H3,(H,14,15)(H,16,17)
InChIKeyWMALAQUCCIAXDQ-UHFFFAOYSA-N
MW254.65 g/mol
LogP2.88
Rot. Bonds2

About 5-chloro-3-(4-fluoro-3-methylphenyl)-1H-pyrazole-4-carboxylic acid

5-chloro-3-(4-fluoro-3-methylphenyl)-1H-pyrazole-4-carboxylic acid (PubChem CID 82298915) has the molecular formula C11H8ClFN2O2 and a molecular weight of 254.65 g/mol. Its IUPAC name is 5-chloro-3-(4-fluoro-3-methylphenyl)-1H-pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name5-chloro-3-(4-fluoro-3-methylphenyl)-1H-pyrazole-4-carboxylic acid
PubChem CID82298915
Molecular FormulaC11H8ClFN2O2
Molecular Weight254.65 g/mol
Exact Mass254.03
IUPAC Name5-chloro-3-(4-fluoro-3-methylphenyl)-1H-pyrazole-4-carboxylic acid
SMILESCc1cc(-c2n[nH]c(Cl)c2C(=O)O)ccc1F
InChIInChI=1S/C11H8ClFN2O2/c1-5-4-6(2-3-7(5)13)9-8(11(16)17)10(12)15-14-9/h2-4H,1H3,(H,14,15)(H,16,17)
InChIKeyWMALAQUCCIAXDQ-UHFFFAOYSA-N
XLogP2.88
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.65
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-(4-chlorophenyl)-2-fluoro-6-methylbenzoic acid
CID 162534074
3-(4-fluoro-3-methylphenyl)-1H-indazole
CID 82073034
4-(4-fluoro-3-methylphenyl)-2-methylsulfanyl-1H-imidazole-5-carboxylic acid
CID 116824076
5-chloro-3-(1H-pyrazol-5-yl)-1H-pyrazole-4-carboxylic acid
CID 96612807
6-(3-chlorophenyl)-3-(4-fluoro-3-methylphenyl)-1H-indazole
CID 163234729
4-ethyl-3-(4-fluoro-3-methylphenyl)-1,2-oxazole-5-carboxylic acid
CID 82362385
2-chloro-5-(4-fluoro-3-methylphenyl)pyridine-3-carboxylic acid
CID 53222875
3-(4-fluoro-3-methylphenyl)-1-propan-2-ylpyrazole-4-carboxylic acid
CID 116864179
6-(4-fluoro-3-methylphenyl)pyridine-3-carboxylic acid
CID 52984088
2-fluoro-4-(4-fluorophenyl)-6-methylbenzoic acid
CID 162534075
ethyl 5-(4-fluoro-3-methylphenyl)-2H-triazole-4-carboxylate
CID 169399097
4-(4-fluoro-3-methylphenyl)-5-methyl-1,2-oxazole-3-carboxylic acid
CID 82476085

Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-(4-fluoro-3-methylphenyl)-1H-pyrazole-4-carboxylic acid?
The IUPAC name of 5-chloro-3-(4-fluoro-3-methylphenyl)-1H-pyrazole-4-carboxylic acid (CID 82298915) is 5-chloro-3-(4-fluoro-3-methylphenyl)-1H-pyrazole-4-carboxylic acid.
What is the SMILES notation for 5-chloro-3-(4-fluoro-3-methylphenyl)-1H-pyrazole-4-carboxylic acid?
The canonical SMILES for 5-chloro-3-(4-fluoro-3-methylphenyl)-1H-pyrazole-4-carboxylic acid is Cc1cc(-c2n[nH]c(Cl)c2C(=O)O)ccc1F.
What is the InChIKey of 5-chloro-3-(4-fluoro-3-methylphenyl)-1H-pyrazole-4-carboxylic acid?
The InChIKey is WMALAQUCCIAXDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8ClFN2O2/c1-5-4-6(2-3-7(5)13)9-8(11(16)17)10(12)15-14-9/h2-4H,1H3,(H,14,15)(H,16,17).
What are the key properties of 5-chloro-3-(4-fluoro-3-methylphenyl)-1H-pyrazole-4-carboxylic acid?
5-chloro-3-(4-fluoro-3-methylphenyl)-1H-pyrazole-4-carboxylic acid has a molecular weight of 254.65 g/mol, XLogP of 2.88, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-(4-fluoro-3-methylphenyl)-1H-pyrazole-4-carboxylic acid is sourced from PubChem (CID 82298915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).