1-(3-cyanophenyl)-3-(trifluoromethyl)pyrazole-5-carboxylic acid

C12H6F3N3O2 — CID 10540753

IUPAC1-(3-cyanophenyl)-3-(trifluoromethyl)pyrazole-5-carboxylic acid
SMILESN#Cc1cccc(-n2nc(C(F)(F)F)cc2C(=O)O)c1
InChIInChI=1S/C12H6F3N3O2/c13-12(14,15)10-5-9(11(19)20)18(17-10)8-3-1-2-7(4-8)6-16/h1-5H,(H,19,20)
InChIKeyFQVUSLUPETYVCP-UHFFFAOYSA-N
MW281.19 g/mol
LogP2.46
Rot. Bonds2

About 1-(3-cyanophenyl)-3-(trifluoromethyl)pyrazole-5-carboxylic acid

1-(3-cyanophenyl)-3-(trifluoromethyl)pyrazole-5-carboxylic acid (PubChem CID 10540753) has the molecular formula C12H6F3N3O2 and a molecular weight of 281.19 g/mol. Its IUPAC name is 1-(3-cyanophenyl)-3-(trifluoromethyl)pyrazole-5-carboxylic acid.

Molecular Properties

Compound Name1-(3-cyanophenyl)-3-(trifluoromethyl)pyrazole-5-carboxylic acid
PubChem CID10540753
Molecular FormulaC12H6F3N3O2
Molecular Weight281.19 g/mol
Exact Mass281.04
IUPAC Name1-(3-cyanophenyl)-3-(trifluoromethyl)pyrazole-5-carboxylic acid
SMILESN#Cc1cccc(-n2nc(C(F)(F)F)cc2C(=O)O)c1
InChIInChI=1S/C12H6F3N3O2/c13-12(14,15)10-5-9(11(19)20)18(17-10)8-3-1-2-7(4-8)6-16/h1-5H,(H,19,20)
InChIKeyFQVUSLUPETYVCP-UHFFFAOYSA-N
XLogP2.46
TPSA78.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.19
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(3,5-Dimethyl-1H-pyrazol-1-yl)benzoic acid
CID 612274
1,5-diphenyl-1H-pyrazole-3-carboxylic acid
CID 869152
5-methyl-1-phenyl-1H-pyrazole-3-carboxylic acid
CID 698388
1-(4-fluorophenyl)-5-phenyl-1H-pyrazole-3-carboxylic acid
CID 1477271
1-(3-Methylphenyl)-5-Phenyl-1h-Pyrazole-3-Carboxylic Acid
CID 869081
3-tert-Butyl-1-phenyl-1H-pyrazole-5-carboxylic acid
CID 611223
Pyrazole-5-carboxylic acid, 1-benzyl-3-methyl-
CID 121029
3-cyclopropyl-1-phenyl-1H-pyrazole-5-carboxylic acid
CID 2525984
1-phenyl-1H,4H,5H,6H-cyclopenta(c)pyrazole-3-carboxylic acid
CID 16227382
5-Isopropyl-2-phenyl-2H-pyrazole-3-carboxylic acid
CID 847162
1-Phenyl-3-(trifluoromethyl)-1H-pyrazole-5-carboxylic acid
CID 22250323
1-Benzyl-3-(trifluoromethyl)-1H-pyrazole-5-carboxylic acid
CID 58981242

Frequently Asked Questions

What is the IUPAC name of 1-(3-cyanophenyl)-3-(trifluoromethyl)pyrazole-5-carboxylic acid?
The IUPAC name of 1-(3-cyanophenyl)-3-(trifluoromethyl)pyrazole-5-carboxylic acid (CID 10540753) is 1-(3-cyanophenyl)-3-(trifluoromethyl)pyrazole-5-carboxylic acid.
What is the SMILES notation for 1-(3-cyanophenyl)-3-(trifluoromethyl)pyrazole-5-carboxylic acid?
The canonical SMILES for 1-(3-cyanophenyl)-3-(trifluoromethyl)pyrazole-5-carboxylic acid is N#Cc1cccc(-n2nc(C(F)(F)F)cc2C(=O)O)c1.
What is the InChIKey of 1-(3-cyanophenyl)-3-(trifluoromethyl)pyrazole-5-carboxylic acid?
The InChIKey is FQVUSLUPETYVCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6F3N3O2/c13-12(14,15)10-5-9(11(19)20)18(17-10)8-3-1-2-7(4-8)6-16/h1-5H,(H,19,20).
What are the key properties of 1-(3-cyanophenyl)-3-(trifluoromethyl)pyrazole-5-carboxylic acid?
1-(3-cyanophenyl)-3-(trifluoromethyl)pyrazole-5-carboxylic acid has a molecular weight of 281.19 g/mol, XLogP of 2.46, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-cyanophenyl)-3-(trifluoromethyl)pyrazole-5-carboxylic acid is sourced from PubChem (CID 10540753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).