5-(4,5-difluoro-2-hydroxyphenyl)-1-methylpyrazole-3-carboxylic acid

C11H8F2N2O3 — CID 136942334

IUPAC5-(4,5-difluoro-2-hydroxyphenyl)-1-methylpyrazole-3-carboxylic acid
SMILESCn1nc(C(=O)O)cc1-c1cc(F)c(F)cc1O
InChIInChI=1S/C11H8F2N2O3/c1-15-9(4-8(14-15)11(17)18)5-2-6(12)7(13)3-10(5)16/h2-4,16H,1H3,(H,17,18)
InChIKeyJWKFTALBRWLXPT-UHFFFAOYSA-N
MW254.19 g/mol
LogP1.77
Rot. Bonds2

About 5-(4,5-difluoro-2-hydroxyphenyl)-1-methylpyrazole-3-carboxylic acid

5-(4,5-difluoro-2-hydroxyphenyl)-1-methylpyrazole-3-carboxylic acid (PubChem CID 136942334) has the molecular formula C11H8F2N2O3 and a molecular weight of 254.19 g/mol. Its IUPAC name is 5-(4,5-difluoro-2-hydroxyphenyl)-1-methylpyrazole-3-carboxylic acid.

Molecular Properties

Compound Name5-(4,5-difluoro-2-hydroxyphenyl)-1-methylpyrazole-3-carboxylic acid
PubChem CID136942334
Molecular FormulaC11H8F2N2O3
Molecular Weight254.19 g/mol
Exact Mass254.05
IUPAC Name5-(4,5-difluoro-2-hydroxyphenyl)-1-methylpyrazole-3-carboxylic acid
SMILESCn1nc(C(=O)O)cc1-c1cc(F)c(F)cc1O
InChIInChI=1S/C11H8F2N2O3/c1-15-9(4-8(14-15)11(17)18)5-2-6(12)7(13)3-10(5)16/h2-4,16H,1H3,(H,17,18)
InChIKeyJWKFTALBRWLXPT-UHFFFAOYSA-N
XLogP1.77
TPSA75.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.19
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-methyl-5-(2,3,4,5-tetrafluorophenyl)pyrazole-3-carboxylic acid
CID 115111505
5-(2-fluorophenyl)-1-methylpyrazole-3-carboxylic acid
CID 62268890
5-(3,4-difluorophenyl)-1-methylpyrazole-3-carboxylic acid
CID 71292511
5-(3-fluoro-2-hydroxy-4-methylphenyl)-1-methylpyrazole-3-carboxylic acid
CID 136998100
5-(2,3-difluoro-4-methylphenyl)-1-methylpyrazole-3-carboxylic acid
CID 117383215
5-(2-hydroxy-5-methoxyphenyl)-1-methylpyrazole-3-carboxylic acid
CID 136998006
5-(5-chloro-3-fluoro-2-hydroxyphenyl)-1-methylpyrazole-3-carboxylic acid
CID 136992126
5-(5-ethyl-2-fluorophenyl)-1-methylpyrazole-3-carboxylic acid
CID 117373137
5-(3,5-difluoro-2-methylphenyl)-1-methylpyrazole-3-carboxylic acid
CID 117383221
5-(2-hydroxy-5-methylsulfonylphenyl)-1-methylpyrazole-3-carboxylic acid
CID 137003457
5-[2-fluoro-5-(2-fluoropropan-2-yl)phenyl]-1-methylpyrazole-3-carboxylic acid
CID 117449714
5-(5-bromo-4-fluoro-2-methylphenyl)-1-methylpyrazole-3-carboxylic acid
CID 117498047

Frequently Asked Questions

What is the IUPAC name of 5-(4,5-difluoro-2-hydroxyphenyl)-1-methylpyrazole-3-carboxylic acid?
The IUPAC name of 5-(4,5-difluoro-2-hydroxyphenyl)-1-methylpyrazole-3-carboxylic acid (CID 136942334) is 5-(4,5-difluoro-2-hydroxyphenyl)-1-methylpyrazole-3-carboxylic acid.
What is the SMILES notation for 5-(4,5-difluoro-2-hydroxyphenyl)-1-methylpyrazole-3-carboxylic acid?
The canonical SMILES for 5-(4,5-difluoro-2-hydroxyphenyl)-1-methylpyrazole-3-carboxylic acid is Cn1nc(C(=O)O)cc1-c1cc(F)c(F)cc1O.
What is the InChIKey of 5-(4,5-difluoro-2-hydroxyphenyl)-1-methylpyrazole-3-carboxylic acid?
The InChIKey is JWKFTALBRWLXPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F2N2O3/c1-15-9(4-8(14-15)11(17)18)5-2-6(12)7(13)3-10(5)16/h2-4,16H,1H3,(H,17,18).
What are the key properties of 5-(4,5-difluoro-2-hydroxyphenyl)-1-methylpyrazole-3-carboxylic acid?
5-(4,5-difluoro-2-hydroxyphenyl)-1-methylpyrazole-3-carboxylic acid has a molecular weight of 254.19 g/mol, XLogP of 1.77, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4,5-difluoro-2-hydroxyphenyl)-1-methylpyrazole-3-carboxylic acid is sourced from PubChem (CID 136942334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).