4-[1-(difluoromethyl)pyrazol-4-yl]-2-methylbenzoic acid

C12H10F2N2O2 — CID 171392245

IUPAC4-[1-(difluoromethyl)pyrazol-4-yl]-2-methylbenzoic acid
SMILESCc1cc(-c2cnn(C(F)F)c2)ccc1C(=O)O
InChIInChI=1S/C12H10F2N2O2/c1-7-4-8(2-3-10(7)11(17)18)9-5-15-16(6-9)12(13)14/h2-6,12H,1H3,(H,17,18)
InChIKeyKKMKQHIVFIAXQP-UHFFFAOYSA-N
MW252.22 g/mol
LogP2.95
Rot. Bonds3

About 4-[1-(difluoromethyl)pyrazol-4-yl]-2-methylbenzoic acid

4-[1-(difluoromethyl)pyrazol-4-yl]-2-methylbenzoic acid (PubChem CID 171392245) has the molecular formula C12H10F2N2O2 and a molecular weight of 252.22 g/mol. Its IUPAC name is 4-[1-(difluoromethyl)pyrazol-4-yl]-2-methylbenzoic acid.

Molecular Properties

Compound Name4-[1-(difluoromethyl)pyrazol-4-yl]-2-methylbenzoic acid
PubChem CID171392245
Molecular FormulaC12H10F2N2O2
Molecular Weight252.22 g/mol
Exact Mass252.07
IUPAC Name4-[1-(difluoromethyl)pyrazol-4-yl]-2-methylbenzoic acid
SMILESCc1cc(-c2cnn(C(F)F)c2)ccc1C(=O)O
InChIInChI=1S/C12H10F2N2O2/c1-7-4-8(2-3-10(7)11(17)18)9-5-15-16(6-9)12(13)14/h2-6,12H,1H3,(H,17,18)
InChIKeyKKMKQHIVFIAXQP-UHFFFAOYSA-N
XLogP2.95
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.22
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-methyl-4-(1-propan-2-ylpyrazol-4-yl)benzoic acid
CID 162677620
[4-[1-(difluoromethyl)pyrazol-4-yl]-2-methylphenyl]methanol
CID 171392247
1-(difluoromethyl)-4-(4-methylphenyl)pyrazole
CID 121385898
1-(difluoromethyl)-4-(4-methylphenyl)pyrazole;ethane
CID 178061150
4-(4-fluorophenyl)-2-methylbenzoic acid
CID 46314576
2-methyl-4-[4-[1,2,2-tris[4-(4-carboxy-3-methylphenyl)phenyl]ethyl]phenyl]benzoic acid
CID 123556870
3-[1-(difluoromethyl)pyrazol-4-yl]phenol
CID 171392227
4-[4-[1-(difluoromethyl)pyrazol-4-yl]-2-methylphenoxy]-N-methylpyridine-2-carboxamide
CID 166373863
6-(1-propan-2-ylpyrazol-4-yl)naphthalene-2-carboxylic acid
CID 172868751
N-(aminomethylidene)-4-[1-(difluoromethyl)pyrazol-4-yl]benzamide
CID 142559149
ethane;4-(3-fluorophenyl)-2-methylbenzoic acid
CID 143634129
4-(4,6-diamino-1,3,5-triazin-2-yl)-2-methylbenzoic acid
CID 22338794

Frequently Asked Questions

What is the IUPAC name of 4-[1-(difluoromethyl)pyrazol-4-yl]-2-methylbenzoic acid?
The IUPAC name of 4-[1-(difluoromethyl)pyrazol-4-yl]-2-methylbenzoic acid (CID 171392245) is 4-[1-(difluoromethyl)pyrazol-4-yl]-2-methylbenzoic acid.
What is the SMILES notation for 4-[1-(difluoromethyl)pyrazol-4-yl]-2-methylbenzoic acid?
The canonical SMILES for 4-[1-(difluoromethyl)pyrazol-4-yl]-2-methylbenzoic acid is Cc1cc(-c2cnn(C(F)F)c2)ccc1C(=O)O.
What is the InChIKey of 4-[1-(difluoromethyl)pyrazol-4-yl]-2-methylbenzoic acid?
The InChIKey is KKMKQHIVFIAXQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F2N2O2/c1-7-4-8(2-3-10(7)11(17)18)9-5-15-16(6-9)12(13)14/h2-6,12H,1H3,(H,17,18).
What are the key properties of 4-[1-(difluoromethyl)pyrazol-4-yl]-2-methylbenzoic acid?
4-[1-(difluoromethyl)pyrazol-4-yl]-2-methylbenzoic acid has a molecular weight of 252.22 g/mol, XLogP of 2.95, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(difluoromethyl)pyrazol-4-yl]-2-methylbenzoic acid is sourced from PubChem (CID 171392245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).