3-[3-(difluoromethyl)-4-hydroxy-5-methylphenyl]-1H-pyrazole-5-carboxylic acid

C12H10F2N2O3 — CID 136992010

IUPAC3-[3-(difluoromethyl)-4-hydroxy-5-methylphenyl]-1H-pyrazole-5-carboxylic acid
SMILESCc1cc(-c2cc(C(=O)O)[nH]n2)cc(C(F)F)c1O
InChIInChI=1S/C12H10F2N2O3/c1-5-2-6(3-7(10(5)17)11(13)14)8-4-9(12(18)19)16-15-8/h2-4,11,17H,1H3,(H,15,16)(H,18,19)
InChIKeyOUFVSMZVDHAIDS-UHFFFAOYSA-N
MW268.22 g/mol
LogP2.73
Rot. Bonds3

About 3-[3-(difluoromethyl)-4-hydroxy-5-methylphenyl]-1H-pyrazole-5-carboxylic acid

3-[3-(difluoromethyl)-4-hydroxy-5-methylphenyl]-1H-pyrazole-5-carboxylic acid (PubChem CID 136992010) has the molecular formula C12H10F2N2O3 and a molecular weight of 268.22 g/mol. Its IUPAC name is 3-[3-(difluoromethyl)-4-hydroxy-5-methylphenyl]-1H-pyrazole-5-carboxylic acid.

Molecular Properties

Compound Name3-[3-(difluoromethyl)-4-hydroxy-5-methylphenyl]-1H-pyrazole-5-carboxylic acid
PubChem CID136992010
Molecular FormulaC12H10F2N2O3
Molecular Weight268.22 g/mol
Exact Mass268.07
IUPAC Name3-[3-(difluoromethyl)-4-hydroxy-5-methylphenyl]-1H-pyrazole-5-carboxylic acid
SMILESCc1cc(-c2cc(C(=O)O)[nH]n2)cc(C(F)F)c1O
InChIInChI=1S/C12H10F2N2O3/c1-5-2-6(3-7(10(5)17)11(13)14)8-4-9(12(18)19)16-15-8/h2-4,11,17H,1H3,(H,15,16)(H,18,19)
InChIKeyOUFVSMZVDHAIDS-UHFFFAOYSA-N
XLogP2.73
TPSA86.21 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.22
LogP ≤ 52.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-[3-(difluoromethyl)-4-methylphenyl]-1H-pyrazole-5-carboxylic acid
CID 117383202
3-(3-hydroxy-4,5-dimethylphenyl)-1H-pyrazole-5-carboxylic acid
CID 117336053
3-(4-fluoro-3-methoxy-5-methylphenyl)-1H-pyrazole-5-carboxylic acid
CID 117378382
3-(3-hydroxy-4-methylphenyl)-1H-pyrazole-5-carboxylic acid
CID 117310670
3-[3-(1-fluoroethyl)-4,5-dimethoxyphenyl]-1H-pyrazole-5-carboxylic acid
CID 117474676
3-(3-hydroxy-5-propan-2-ylphenyl)-1H-pyrazole-5-carboxylic acid
CID 117367674
3-(4-hydroxy-2-methylphenyl)-1H-pyrazole-5-carboxylic acid
CID 137013113
3-(5-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)-1H-pyrazole-5-carboxylic acid
CID 117404393
3-(3,5-difluoro-4-methylsulfonylphenyl)-1H-pyrazole-5-carboxylic acid
CID 117486912
3-[4-(2,2-difluoroethyl)phenyl]-1H-pyrazole-5-carboxylic acid
CID 117383204
3-(3-bromo-2-hydroxy-5,6-dimethylphenyl)-1H-pyrazole-5-carboxylic acid
CID 136928659
3-(3-methoxy-5-methylphenyl)-1H-pyrazole-5-carboxylic acid
CID 117336054

Frequently Asked Questions

What is the IUPAC name of 3-[3-(difluoromethyl)-4-hydroxy-5-methylphenyl]-1H-pyrazole-5-carboxylic acid?
The IUPAC name of 3-[3-(difluoromethyl)-4-hydroxy-5-methylphenyl]-1H-pyrazole-5-carboxylic acid (CID 136992010) is 3-[3-(difluoromethyl)-4-hydroxy-5-methylphenyl]-1H-pyrazole-5-carboxylic acid.
What is the SMILES notation for 3-[3-(difluoromethyl)-4-hydroxy-5-methylphenyl]-1H-pyrazole-5-carboxylic acid?
The canonical SMILES for 3-[3-(difluoromethyl)-4-hydroxy-5-methylphenyl]-1H-pyrazole-5-carboxylic acid is Cc1cc(-c2cc(C(=O)O)[nH]n2)cc(C(F)F)c1O.
What is the InChIKey of 3-[3-(difluoromethyl)-4-hydroxy-5-methylphenyl]-1H-pyrazole-5-carboxylic acid?
The InChIKey is OUFVSMZVDHAIDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F2N2O3/c1-5-2-6(3-7(10(5)17)11(13)14)8-4-9(12(18)19)16-15-8/h2-4,11,17H,1H3,(H,15,16)(H,18,19).
What are the key properties of 3-[3-(difluoromethyl)-4-hydroxy-5-methylphenyl]-1H-pyrazole-5-carboxylic acid?
3-[3-(difluoromethyl)-4-hydroxy-5-methylphenyl]-1H-pyrazole-5-carboxylic acid has a molecular weight of 268.22 g/mol, XLogP of 2.73, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(difluoromethyl)-4-hydroxy-5-methylphenyl]-1H-pyrazole-5-carboxylic acid is sourced from PubChem (CID 136992010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).