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

C12H10F2N2O2 — CID 117383202

IUPAC3-[3-(difluoromethyl)-4-methylphenyl]-1H-pyrazole-5-carboxylic acid
SMILESCc1ccc(-c2cc(C(=O)O)[nH]n2)cc1C(F)F
InChIInChI=1S/C12H10F2N2O2/c1-6-2-3-7(4-8(6)11(13)14)9-5-10(12(17)18)16-15-9/h2-5,11H,1H3,(H,15,16)(H,17,18)
InChIKeyHOOKXJFICPHJNK-UHFFFAOYSA-N
MW252.22 g/mol
LogP3.02
Rot. Bonds3

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

3-[3-(difluoromethyl)-4-methylphenyl]-1H-pyrazole-5-carboxylic acid (PubChem CID 117383202) has the molecular formula C12H10F2N2O2 and a molecular weight of 252.22 g/mol. Its IUPAC name is 3-[3-(difluoromethyl)-4-methylphenyl]-1H-pyrazole-5-carboxylic acid.

Molecular Properties

Compound Name3-[3-(difluoromethyl)-4-methylphenyl]-1H-pyrazole-5-carboxylic acid
PubChem CID117383202
Molecular FormulaC12H10F2N2O2
Molecular Weight252.22 g/mol
Exact Mass252.07
IUPAC Name3-[3-(difluoromethyl)-4-methylphenyl]-1H-pyrazole-5-carboxylic acid
SMILESCc1ccc(-c2cc(C(=O)O)[nH]n2)cc1C(F)F
InChIInChI=1S/C12H10F2N2O2/c1-6-2-3-7(4-8(6)11(13)14)9-5-10(12(17)18)16-15-9/h2-5,11H,1H3,(H,15,16)(H,17,18)
InChIKeyHOOKXJFICPHJNK-UHFFFAOYSA-N
XLogP3.02
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.22
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-[3-(difluoromethyl)-4-hydroxy-5-methylphenyl]-1H-pyrazole-5-carboxylic acid
CID 136992010
3-(3-hydroxy-4-methylphenyl)-1H-pyrazole-5-carboxylic acid
CID 117310670
3-(4-methyl-3-phenylphenyl)-1H-pyrazole-5-carboxylic acid
CID 117446021
3-(4-methyl-3-methylsulfonylphenyl)-1H-pyrazole-5-carboxylic acid
CID 117449866
3-(3-methyl-1H-indol-5-yl)-1H-pyrazole-5-carboxylic acid
CID 82387523
3-[4-(2,2-difluoroethyl)phenyl]-1H-pyrazole-5-carboxylic acid
CID 117383204
3-(2-methyl-1-benzofuran-6-yl)-1H-pyrazole-5-carboxylic acid
CID 117357206
3-(3-bromo-4-fluorophenyl)-1H-pyrazole-5-carboxylic acid
CID 64592596
3-(3-phenyl-4-propan-2-ylphenyl)-1H-pyrazole-5-carboxylic acid
CID 117491617
3-[3-(fluoromethyl)-4-methoxyphenyl]-1H-pyrazole-5-carboxylic acid
CID 117378384
3-(2H-benzotriazol-5-yl)-1H-pyrazole-5-carboxylic acid
CID 117329834
3-(3-bromophenyl)-1H-pyrazole-5-carboxylic acid;ethane
CID 143798874

Frequently Asked Questions

What is the IUPAC name of 3-[3-(difluoromethyl)-4-methylphenyl]-1H-pyrazole-5-carboxylic acid?
The IUPAC name of 3-[3-(difluoromethyl)-4-methylphenyl]-1H-pyrazole-5-carboxylic acid (CID 117383202) is 3-[3-(difluoromethyl)-4-methylphenyl]-1H-pyrazole-5-carboxylic acid.
What is the SMILES notation for 3-[3-(difluoromethyl)-4-methylphenyl]-1H-pyrazole-5-carboxylic acid?
The canonical SMILES for 3-[3-(difluoromethyl)-4-methylphenyl]-1H-pyrazole-5-carboxylic acid is Cc1ccc(-c2cc(C(=O)O)[nH]n2)cc1C(F)F.
What is the InChIKey of 3-[3-(difluoromethyl)-4-methylphenyl]-1H-pyrazole-5-carboxylic acid?
The InChIKey is HOOKXJFICPHJNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F2N2O2/c1-6-2-3-7(4-8(6)11(13)14)9-5-10(12(17)18)16-15-9/h2-5,11H,1H3,(H,15,16)(H,17,18).
What are the key properties of 3-[3-(difluoromethyl)-4-methylphenyl]-1H-pyrazole-5-carboxylic acid?
3-[3-(difluoromethyl)-4-methylphenyl]-1H-pyrazole-5-carboxylic acid has a molecular weight of 252.22 g/mol, XLogP of 3.02, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(difluoromethyl)-4-methylphenyl]-1H-pyrazole-5-carboxylic acid is sourced from PubChem (CID 117383202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).