1-methyl-4-[[2-(trifluoromethyl)phenyl]carbamoyl]pyrazole-5-carboxylic acid

C13H10F3N3O3 — CID 19496083

IUPAC1-methyl-4-[[2-(trifluoromethyl)phenyl]carbamoyl]pyrazole-5-carboxylic acid
SMILESCn1ncc(C(=O)Nc2ccccc2C(F)(F)F)c1C(=O)O
InChIInChI=1S/C13H10F3N3O3/c1-19-10(12(21)22)7(6-17-19)11(20)18-9-5-3-2-4-8(9)13(14,15)16/h2-6H,1H3,(H,18,20)(H,21,22)
InChIKeyCAMGJIRTRAKEOZ-UHFFFAOYSA-N
MW313.24 g/mol
LogP2.39
Rot. Bonds3

About 1-methyl-4-[[2-(trifluoromethyl)phenyl]carbamoyl]pyrazole-5-carboxylic acid

1-methyl-4-[[2-(trifluoromethyl)phenyl]carbamoyl]pyrazole-5-carboxylic acid (PubChem CID 19496083) has the molecular formula C13H10F3N3O3 and a molecular weight of 313.24 g/mol. Its IUPAC name is 1-methyl-4-[[2-(trifluoromethyl)phenyl]carbamoyl]pyrazole-5-carboxylic acid.

Molecular Properties

Compound Name1-methyl-4-[[2-(trifluoromethyl)phenyl]carbamoyl]pyrazole-5-carboxylic acid
PubChem CID19496083
Molecular FormulaC13H10F3N3O3
Molecular Weight313.24 g/mol
Exact Mass313.07
IUPAC Name1-methyl-4-[[2-(trifluoromethyl)phenyl]carbamoyl]pyrazole-5-carboxylic acid
SMILESCn1ncc(C(=O)Nc2ccccc2C(F)(F)F)c1C(=O)O
InChIInChI=1S/C13H10F3N3O3/c1-19-10(12(21)22)7(6-17-19)11(20)18-9-5-3-2-4-8(9)13(14,15)16/h2-6H,1H3,(H,18,20)(H,21,22)
InChIKeyCAMGJIRTRAKEOZ-UHFFFAOYSA-N
XLogP2.39
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.24
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-methyl-N-[2-(trifluoromethyl)phenyl]triazole-4-carboxamide
CID 110691495
1-methyl-6-oxo-N-[2-(trifluoromethyl)phenyl]pyridazine-3-carboxamide
CID 42161810
5-methyl-1-pyridin-2-yl-N-[2-(trifluoromethyl)phenyl]pyrazole-4-carboxamide
CID 108793336
7-(difluoromethyl)-5-methyl-N-[2-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 19416192
5-amino-N-[2-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 155274104
methyl 2-[[2-(trifluoromethyl)phenyl]carbamoyl]benzoate
CID 108785392
1-ethyl-N-[2-(trifluoromethyl)phenyl]pyrazole-4-carboxamide
CID 19579044
2-[methyl(methylsulfonyl)amino]-N-[2-(trifluoromethyl)phenyl]benzamide
CID 27001436
4-methyl-2-phenyl-N-[2-(trifluoromethyl)phenyl]pyrimidine-5-carboxamide
CID 53080350
1-[2-(trifluoromethyl)phenyl]-3-(1,3,5-trimethylpyrazol-4-yl)urea
CID 35283624
2,3-dimethyl-N-[2-(trifluoromethyl)phenyl]pyridine-4-carboxamide
CID 110860798
1-(1,5-dimethylpyrazol-4-yl)-3-[2-(trifluoromethyl)phenyl]thiourea
CID 17375392

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[[2-(trifluoromethyl)phenyl]carbamoyl]pyrazole-5-carboxylic acid?
The IUPAC name of 1-methyl-4-[[2-(trifluoromethyl)phenyl]carbamoyl]pyrazole-5-carboxylic acid (CID 19496083) is 1-methyl-4-[[2-(trifluoromethyl)phenyl]carbamoyl]pyrazole-5-carboxylic acid.
What is the SMILES notation for 1-methyl-4-[[2-(trifluoromethyl)phenyl]carbamoyl]pyrazole-5-carboxylic acid?
The canonical SMILES for 1-methyl-4-[[2-(trifluoromethyl)phenyl]carbamoyl]pyrazole-5-carboxylic acid is Cn1ncc(C(=O)Nc2ccccc2C(F)(F)F)c1C(=O)O.
What is the InChIKey of 1-methyl-4-[[2-(trifluoromethyl)phenyl]carbamoyl]pyrazole-5-carboxylic acid?
The InChIKey is CAMGJIRTRAKEOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F3N3O3/c1-19-10(12(21)22)7(6-17-19)11(20)18-9-5-3-2-4-8(9)13(14,15)16/h2-6H,1H3,(H,18,20)(H,21,22).
What are the key properties of 1-methyl-4-[[2-(trifluoromethyl)phenyl]carbamoyl]pyrazole-5-carboxylic acid?
1-methyl-4-[[2-(trifluoromethyl)phenyl]carbamoyl]pyrazole-5-carboxylic acid has a molecular weight of 313.24 g/mol, XLogP of 2.39, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[[2-(trifluoromethyl)phenyl]carbamoyl]pyrazole-5-carboxylic acid is sourced from PubChem (CID 19496083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).