1-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylcarbamoyl)phenyl]-5-methylpyrazole-3-carboxylic acid

C15H13F4N3O3 — CID 157022652

IUPAC1-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylcarbamoyl)phenyl]-5-methylpyrazole-3-carboxylic acid
SMILESCc1cc(F)c(-n2nc(C(=O)O)cc2C)cc1C(=O)NCC(F)(F)F
InChIInChI=1S/C15H13F4N3O3/c1-7-3-10(16)12(22-8(2)4-11(21-22)14(24)25)5-9(7)13(23)20-6-15(17,18)19/h3-5H,6H2,1-2H3,(H,20,23)(H,24,25)
InChIKeyHNOVFJKXXBJXTH-UHFFFAOYSA-N
MW359.28 g/mol
LogP2.62
Rot. Bonds4

About 1-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylcarbamoyl)phenyl]-5-methylpyrazole-3-carboxylic acid

1-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylcarbamoyl)phenyl]-5-methylpyrazole-3-carboxylic acid (PubChem CID 157022652) has the molecular formula C15H13F4N3O3 and a molecular weight of 359.28 g/mol. Its IUPAC name is 1-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylcarbamoyl)phenyl]-5-methylpyrazole-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylcarbamoyl)phenyl]-5-methylpyrazole-3-carboxylic acid
PubChem CID157022652
Molecular FormulaC15H13F4N3O3
Molecular Weight359.28 g/mol
Exact Mass359.09
IUPAC Name1-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylcarbamoyl)phenyl]-5-methylpyrazole-3-carboxylic acid
SMILESCc1cc(F)c(-n2nc(C(=O)O)cc2C)cc1C(=O)NCC(F)(F)F
InChIInChI=1S/C15H13F4N3O3/c1-7-3-10(16)12(22-8(2)4-11(21-22)14(24)25)5-9(7)13(23)20-6-15(17,18)19/h3-5H,6H2,1-2H3,(H,20,23)(H,24,25)
InChIKeyHNOVFJKXXBJXTH-UHFFFAOYSA-N
XLogP2.62
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.28
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-(3-amino-5-methylpyrazol-1-yl)-4-fluoro-2-methyl-N-(2,2,2-trifluoroethyl)benzamide
CID 157022662
4-fluoro-2-methyl-5-(5-methyl-3-methylsulfinylpyrazol-1-yl)-N-(2,2,2-trifluoroethyl)benzamide
CID 157022648
1-(2,5-difluorophenyl)-5-methylpyrazole-3-carboxylic acid
CID 105421480
4-fluoro-2-methyl-5-(2-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)-N-(2,2,2-trifluoroethyl)benzamide
CID 153404383
5-methyl-N-[2-methyl-5-(2,2,2-trifluoroethylcarbamoyl)phenyl]-1-phenylpyrazole-3-carboxamide
CID 55785215
1-[4-chloro-2-(trifluoromethyl)phenyl]-5-methylpyrazole-3-carboxylic acid
CID 105421473
4-fluoro-2-methyl-5-[2-methyl-5-(phenylmethoxymethyl)-1,2,4-triazol-3-yl]-N-(2,2,2-trifluoroethyl)benzamide
CID 153404397
4-fluoro-2-methyl-5-[5-methyl-3-(2,2,2-trifluoroethylsulfanyl)-1,2,4-triazol-1-yl]benzoic acid
CID 146380875
2,4-dimethyl-N-(2,2,2-trifluoroethyl)benzamide
CID 78785997
5-methyl-1-(2,3,5,6-tetrafluorophenyl)pyrazole-3-carboxylic acid
CID 107645273
3-[[4-(3,5-dimethylpyrazol-1-yl)-3-fluorobenzoyl]amino]-2,2-dimethylpropanoic acid
CID 119249379
2-fluoro-5-methyl-N-(2,2,2-trifluoroethyl)benzamide
CID 62510396

Frequently Asked Questions

What is the IUPAC name of 1-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylcarbamoyl)phenyl]-5-methylpyrazole-3-carboxylic acid?
The IUPAC name of 1-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylcarbamoyl)phenyl]-5-methylpyrazole-3-carboxylic acid (CID 157022652) is 1-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylcarbamoyl)phenyl]-5-methylpyrazole-3-carboxylic acid.
What is the SMILES notation for 1-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylcarbamoyl)phenyl]-5-methylpyrazole-3-carboxylic acid?
The canonical SMILES for 1-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylcarbamoyl)phenyl]-5-methylpyrazole-3-carboxylic acid is Cc1cc(F)c(-n2nc(C(=O)O)cc2C)cc1C(=O)NCC(F)(F)F.
What is the InChIKey of 1-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylcarbamoyl)phenyl]-5-methylpyrazole-3-carboxylic acid?
The InChIKey is HNOVFJKXXBJXTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F4N3O3/c1-7-3-10(16)12(22-8(2)4-11(21-22)14(24)25)5-9(7)13(23)20-6-15(17,18)19/h3-5H,6H2,1-2H3,(H,20,23)(H,24,25).
What are the key properties of 1-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylcarbamoyl)phenyl]-5-methylpyrazole-3-carboxylic acid?
1-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylcarbamoyl)phenyl]-5-methylpyrazole-3-carboxylic acid has a molecular weight of 359.28 g/mol, XLogP of 2.62, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylcarbamoyl)phenyl]-5-methylpyrazole-3-carboxylic acid is sourced from PubChem (CID 157022652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).