4-[5-(difluoromethoxy)-3-(trifluoromethyl)pyrazol-1-yl]benzoic acid

C12H7F5N2O3 — CID 18449043

IUPAC4-[5-(difluoromethoxy)-3-(trifluoromethyl)pyrazol-1-yl]benzoic acid
SMILESO=C(O)c1ccc(-n2nc(C(F)(F)F)cc2OC(F)F)cc1
InChIInChI=1S/C12H7F5N2O3/c13-11(14)22-9-5-8(12(15,16)17)18-19(9)7-3-1-6(2-4-7)10(20)21/h1-5,11H,(H,20,21)
InChIKeyGWAWYNRMEKJFJG-UHFFFAOYSA-N
MW322.19 g/mol
LogP3.19
Rot. Bonds4

About 4-[5-(difluoromethoxy)-3-(trifluoromethyl)pyrazol-1-yl]benzoic acid

4-[5-(difluoromethoxy)-3-(trifluoromethyl)pyrazol-1-yl]benzoic acid (PubChem CID 18449043) has the molecular formula C12H7F5N2O3 and a molecular weight of 322.19 g/mol. Its IUPAC name is 4-[5-(difluoromethoxy)-3-(trifluoromethyl)pyrazol-1-yl]benzoic acid.

Molecular Properties

Compound Name4-[5-(difluoromethoxy)-3-(trifluoromethyl)pyrazol-1-yl]benzoic acid
PubChem CID18449043
Molecular FormulaC12H7F5N2O3
Molecular Weight322.19 g/mol
Exact Mass322.04
IUPAC Name4-[5-(difluoromethoxy)-3-(trifluoromethyl)pyrazol-1-yl]benzoic acid
SMILESO=C(O)c1ccc(-n2nc(C(F)(F)F)cc2OC(F)F)cc1
InChIInChI=1S/C12H7F5N2O3/c13-11(14)22-9-5-8(12(15,16)17)18-19(9)7-3-1-6(2-4-7)10(20)21/h1-5,11H,(H,20,21)
InChIKeyGWAWYNRMEKJFJG-UHFFFAOYSA-N
XLogP3.19
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.19
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]benzoic acid
CID 18449039
1-[4-[5-methoxy-3-(trifluoromethyl)pyrazol-1-yl]phenyl]ethanone
CID 162378403
[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl] 2,2-dimethylpropanoate
CID 42728026
ethyl 4-[5-(trifluoromethoxy)-3-(trifluoromethyl)pyrazol-1-yl]benzoate
CID 58841914
5-(difluoromethoxy)-1-[4-[(Z)-2-(2,3-difluorophenyl)-2-isocyanoethenyl]phenyl]-3-(trifluoromethyl)pyrazole
CID 18449045
5-methoxy-1-phenyl-3-(trifluoromethyl)pyrazole
CID 22731897
1-phenyl-3-(trifluoromethyl)pyrazole-5-carboxylic acid
CID 22250323
4-[1-(4-aminosulfanylperoxyphenyl)-3-(trifluoromethyl)pyrazol-5-yl]benzoic acid
CID 23394606
5-[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]oxypentanoic acid
CID 141027256
methyl 4-[5-(methoxymethyl)-3-(trifluoromethyl)pyrazol-1-yl]benzoate
CID 162378113
5-ethoxy-1-phenyl-3-(trifluoromethyl)pyrazole
CID 121014903
4-[4-(trifluoromethyl)imidazol-1-yl]benzoic acid
CID 175004307

Frequently Asked Questions

What is the IUPAC name of 4-[5-(difluoromethoxy)-3-(trifluoromethyl)pyrazol-1-yl]benzoic acid?
The IUPAC name of 4-[5-(difluoromethoxy)-3-(trifluoromethyl)pyrazol-1-yl]benzoic acid (CID 18449043) is 4-[5-(difluoromethoxy)-3-(trifluoromethyl)pyrazol-1-yl]benzoic acid.
What is the SMILES notation for 4-[5-(difluoromethoxy)-3-(trifluoromethyl)pyrazol-1-yl]benzoic acid?
The canonical SMILES for 4-[5-(difluoromethoxy)-3-(trifluoromethyl)pyrazol-1-yl]benzoic acid is O=C(O)c1ccc(-n2nc(C(F)(F)F)cc2OC(F)F)cc1.
What is the InChIKey of 4-[5-(difluoromethoxy)-3-(trifluoromethyl)pyrazol-1-yl]benzoic acid?
The InChIKey is GWAWYNRMEKJFJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7F5N2O3/c13-11(14)22-9-5-8(12(15,16)17)18-19(9)7-3-1-6(2-4-7)10(20)21/h1-5,11H,(H,20,21).
What are the key properties of 4-[5-(difluoromethoxy)-3-(trifluoromethyl)pyrazol-1-yl]benzoic acid?
4-[5-(difluoromethoxy)-3-(trifluoromethyl)pyrazol-1-yl]benzoic acid has a molecular weight of 322.19 g/mol, XLogP of 3.19, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(difluoromethoxy)-3-(trifluoromethyl)pyrazol-1-yl]benzoic acid is sourced from PubChem (CID 18449043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).