1-methyl-5-[(2,4,6-trifluoroanilino)methyl]pyrazole-4-carboxylic acid

C12H10F3N3O2 — CID 116631314

IUPAC1-methyl-5-[(2,4,6-trifluoroanilino)methyl]pyrazole-4-carboxylic acid
SMILESCn1ncc(C(=O)O)c1CNc1c(F)cc(F)cc1F
InChIInChI=1S/C12H10F3N3O2/c1-18-10(7(4-17-18)12(19)20)5-16-11-8(14)2-6(13)3-9(11)15/h2-4,16H,5H2,1H3,(H,19,20)
InChIKeyRXNKTVYDLYUSMF-UHFFFAOYSA-N
MW285.22 g/mol
LogP2.15
Rot. Bonds4

About 1-methyl-5-[(2,4,6-trifluoroanilino)methyl]pyrazole-4-carboxylic acid

1-methyl-5-[(2,4,6-trifluoroanilino)methyl]pyrazole-4-carboxylic acid (PubChem CID 116631314) has the molecular formula C12H10F3N3O2 and a molecular weight of 285.22 g/mol. Its IUPAC name is 1-methyl-5-[(2,4,6-trifluoroanilino)methyl]pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-methyl-5-[(2,4,6-trifluoroanilino)methyl]pyrazole-4-carboxylic acid
PubChem CID116631314
Molecular FormulaC12H10F3N3O2
Molecular Weight285.22 g/mol
Exact Mass285.07
IUPAC Name1-methyl-5-[(2,4,6-trifluoroanilino)methyl]pyrazole-4-carboxylic acid
SMILESCn1ncc(C(=O)O)c1CNc1c(F)cc(F)cc1F
InChIInChI=1S/C12H10F3N3O2/c1-18-10(7(4-17-18)12(19)20)5-16-11-8(14)2-6(13)3-9(11)15/h2-4,16H,5H2,1H3,(H,19,20)
InChIKeyRXNKTVYDLYUSMF-UHFFFAOYSA-N
XLogP2.15
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.22
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-[(2,6-difluoroanilino)methyl]-1-methylpyrazole-4-carboxylic acid
CID 116630738
5-[(2,4-difluoroanilino)methyl]-1-methylpyrazole-4-carboxylic acid
CID 116630662
5-[(2-bromo-6-chloro-4-fluoroanilino)methyl]-1-methylpyrazole-4-carboxylic acid
CID 107611541
5-[(5-chloro-2-fluoroanilino)methyl]-1-methylpyrazole-4-carboxylic acid
CID 116630778
5-[(4-bromo-5-fluoro-2-methylanilino)methyl]-1-methylpyrazole-4-carboxylic acid
CID 116631673
5-[(3-fluoro-4-methylanilino)methyl]-1-methylpyrazole-4-carboxylic acid
CID 116630672
5-[(4-bromo-2-fluoroanilino)methyl]-1-methylpyrazole-4-carboxylic acid
CID 116630591
5-[(2,5-dimethylanilino)methyl]-1-methylpyrazole-4-carboxylic acid
CID 116630697
5-[(4-chloro-2-iodoanilino)methyl]-1-methylpyrazole-4-carboxylic acid
CID 107635370
5-[[(3-hydroxy-2,3-dimethylbutan-2-yl)amino]methyl]-1-methylpyrazole-4-carboxylic acid
CID 106190175
5-[[1-(3-fluorophenyl)ethylamino]methyl]-1-methylpyrazole-4-carboxylic acid
CID 116630989
5-[(2,4-dimethoxyanilino)methyl]-1-methylpyrazole-4-carboxylic acid
CID 116630563

Frequently Asked Questions

What is the IUPAC name of 1-methyl-5-[(2,4,6-trifluoroanilino)methyl]pyrazole-4-carboxylic acid?
The IUPAC name of 1-methyl-5-[(2,4,6-trifluoroanilino)methyl]pyrazole-4-carboxylic acid (CID 116631314) is 1-methyl-5-[(2,4,6-trifluoroanilino)methyl]pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-methyl-5-[(2,4,6-trifluoroanilino)methyl]pyrazole-4-carboxylic acid?
The canonical SMILES for 1-methyl-5-[(2,4,6-trifluoroanilino)methyl]pyrazole-4-carboxylic acid is Cn1ncc(C(=O)O)c1CNc1c(F)cc(F)cc1F.
What is the InChIKey of 1-methyl-5-[(2,4,6-trifluoroanilino)methyl]pyrazole-4-carboxylic acid?
The InChIKey is RXNKTVYDLYUSMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F3N3O2/c1-18-10(7(4-17-18)12(19)20)5-16-11-8(14)2-6(13)3-9(11)15/h2-4,16H,5H2,1H3,(H,19,20).
What are the key properties of 1-methyl-5-[(2,4,6-trifluoroanilino)methyl]pyrazole-4-carboxylic acid?
1-methyl-5-[(2,4,6-trifluoroanilino)methyl]pyrazole-4-carboxylic acid has a molecular weight of 285.22 g/mol, XLogP of 2.15, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-5-[(2,4,6-trifluoroanilino)methyl]pyrazole-4-carboxylic acid is sourced from PubChem (CID 116631314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).