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

C13H12F2N2O2 — CID 117419287

IUPAC5-[3-(difluoromethyl)-4-methylphenyl]-1-methylpyrazole-3-carboxylic acid
SMILESCc1ccc(-c2cc(C(=O)O)nn2C)cc1C(F)F
InChIInChI=1S/C13H12F2N2O2/c1-7-3-4-8(5-9(7)12(14)15)11-6-10(13(18)19)16-17(11)2/h3-6,12H,1-2H3,(H,18,19)
InChIKeyBSWKPRHHSSDWCH-UHFFFAOYSA-N
MW266.25 g/mol
LogP3.03
Rot. Bonds3

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

5-[3-(difluoromethyl)-4-methylphenyl]-1-methylpyrazole-3-carboxylic acid (PubChem CID 117419287) has the molecular formula C13H12F2N2O2 and a molecular weight of 266.25 g/mol. Its IUPAC name is 5-[3-(difluoromethyl)-4-methylphenyl]-1-methylpyrazole-3-carboxylic acid.

Molecular Properties

Compound Name5-[3-(difluoromethyl)-4-methylphenyl]-1-methylpyrazole-3-carboxylic acid
PubChem CID117419287
Molecular FormulaC13H12F2N2O2
Molecular Weight266.25 g/mol
Exact Mass266.09
IUPAC Name5-[3-(difluoromethyl)-4-methylphenyl]-1-methylpyrazole-3-carboxylic acid
SMILESCc1ccc(-c2cc(C(=O)O)nn2C)cc1C(F)F
InChIInChI=1S/C13H12F2N2O2/c1-7-3-4-8(5-9(7)12(14)15)11-6-10(13(18)19)16-17(11)2/h3-6,12H,1-2H3,(H,18,19)
InChIKeyBSWKPRHHSSDWCH-UHFFFAOYSA-N
XLogP3.03
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.25
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-[3-(difluoromethyl)-4-hydroxy-5-methylphenyl]-1-methylpyrazole-3-carboxylic acid
CID 136931029
5-(3-chloro-4-methylphenyl)-1-methylpyrazole-3-carboxylic acid
CID 168912055
5-(3-fluoro-4-methylsulfanylphenyl)-1-methylpyrazole-3-carboxylic acid
CID 117419463
5-(3,4-difluorophenyl)-1-methylpyrazole-3-carboxylic acid
CID 71292511
5-(3-hydroxy-4-methylsulfanylphenyl)-1-methylpyrazole-3-carboxylic acid
CID 117414983
1-methyl-5-(3-methyl-1H-indol-5-yl)pyrazole-3-carboxylic acid
CID 117390911
5-(2,3-difluoro-4-methylphenyl)-1-methylpyrazole-3-carboxylic acid
CID 117383215
5-(1,4-dimethyl-2,3-dihydroquinoxalin-6-yl)-1-methylpyrazole-3-carboxylic acid
CID 117461912
1-methyl-5-quinoxalin-6-ylpyrazole-3-carboxylic acid
CID 117388457
1-methyl-5-(4-pyrrolidin-1-ylphenyl)pyrazole-3-carboxylic acid
CID 83853464
5-[4-(dimethylamino)-3-fluorophenyl]-1-methylpyrazole-3-carboxylic acid
CID 117412203
5-(2-aminoquinoxalin-6-yl)-1-methylpyrazole-3-carboxylic acid
CID 117426099

Frequently Asked Questions

What is the IUPAC name of 5-[3-(difluoromethyl)-4-methylphenyl]-1-methylpyrazole-3-carboxylic acid?
The IUPAC name of 5-[3-(difluoromethyl)-4-methylphenyl]-1-methylpyrazole-3-carboxylic acid (CID 117419287) is 5-[3-(difluoromethyl)-4-methylphenyl]-1-methylpyrazole-3-carboxylic acid.
What is the SMILES notation for 5-[3-(difluoromethyl)-4-methylphenyl]-1-methylpyrazole-3-carboxylic acid?
The canonical SMILES for 5-[3-(difluoromethyl)-4-methylphenyl]-1-methylpyrazole-3-carboxylic acid is Cc1ccc(-c2cc(C(=O)O)nn2C)cc1C(F)F.
What is the InChIKey of 5-[3-(difluoromethyl)-4-methylphenyl]-1-methylpyrazole-3-carboxylic acid?
The InChIKey is BSWKPRHHSSDWCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F2N2O2/c1-7-3-4-8(5-9(7)12(14)15)11-6-10(13(18)19)16-17(11)2/h3-6,12H,1-2H3,(H,18,19).
What are the key properties of 5-[3-(difluoromethyl)-4-methylphenyl]-1-methylpyrazole-3-carboxylic acid?
5-[3-(difluoromethyl)-4-methylphenyl]-1-methylpyrazole-3-carboxylic acid has a molecular weight of 266.25 g/mol, XLogP of 3.03, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(difluoromethyl)-4-methylphenyl]-1-methylpyrazole-3-carboxylic acid is sourced from PubChem (CID 117419287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).