1-methyl-4-[(2,2,2-trifluoroacetyl)amino]pyrazole-5-carboxylic acid

C7H6F3N3O3 — CID 19406114

IUPAC1-methyl-4-[(2,2,2-trifluoroacetyl)amino]pyrazole-5-carboxylic acid
SMILESCn1ncc(NC(=O)C(F)(F)F)c1C(=O)O
InChIInChI=1S/C7H6F3N3O3/c1-13-4(5(14)15)3(2-11-13)12-6(16)7(8,9)10/h2H,1H3,(H,12,16)(H,14,15)
InChIKeyWVIBZGVYHLNBPV-UHFFFAOYSA-N
MW237.14 g/mol
LogP0.62
Rot. Bonds2

About 1-methyl-4-[(2,2,2-trifluoroacetyl)amino]pyrazole-5-carboxylic acid

1-methyl-4-[(2,2,2-trifluoroacetyl)amino]pyrazole-5-carboxylic acid (PubChem CID 19406114) has the molecular formula C7H6F3N3O3 and a molecular weight of 237.14 g/mol. Its IUPAC name is 1-methyl-4-[(2,2,2-trifluoroacetyl)amino]pyrazole-5-carboxylic acid.

Molecular Properties

Compound Name1-methyl-4-[(2,2,2-trifluoroacetyl)amino]pyrazole-5-carboxylic acid
PubChem CID19406114
Molecular FormulaC7H6F3N3O3
Molecular Weight237.14 g/mol
Exact Mass237.04
IUPAC Name1-methyl-4-[(2,2,2-trifluoroacetyl)amino]pyrazole-5-carboxylic acid
SMILESCn1ncc(NC(=O)C(F)(F)F)c1C(=O)O
InChIInChI=1S/C7H6F3N3O3/c1-13-4(5(14)15)3(2-11-13)12-6(16)7(8,9)10/h2H,1H3,(H,12,16)(H,14,15)
InChIKeyWVIBZGVYHLNBPV-UHFFFAOYSA-N
XLogP0.62
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.14
LogP ≤ 50.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[(2,2,2-trifluoroacetyl)amino]pyrazole-5-carboxylic acid?
The IUPAC name of 1-methyl-4-[(2,2,2-trifluoroacetyl)amino]pyrazole-5-carboxylic acid (CID 19406114) is 1-methyl-4-[(2,2,2-trifluoroacetyl)amino]pyrazole-5-carboxylic acid.
What is the SMILES notation for 1-methyl-4-[(2,2,2-trifluoroacetyl)amino]pyrazole-5-carboxylic acid?
The canonical SMILES for 1-methyl-4-[(2,2,2-trifluoroacetyl)amino]pyrazole-5-carboxylic acid is Cn1ncc(NC(=O)C(F)(F)F)c1C(=O)O.
What is the InChIKey of 1-methyl-4-[(2,2,2-trifluoroacetyl)amino]pyrazole-5-carboxylic acid?
The InChIKey is WVIBZGVYHLNBPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6F3N3O3/c1-13-4(5(14)15)3(2-11-13)12-6(16)7(8,9)10/h2H,1H3,(H,12,16)(H,14,15).
What are the key properties of 1-methyl-4-[(2,2,2-trifluoroacetyl)amino]pyrazole-5-carboxylic acid?
1-methyl-4-[(2,2,2-trifluoroacetyl)amino]pyrazole-5-carboxylic acid has a molecular weight of 237.14 g/mol, XLogP of 0.62, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[(2,2,2-trifluoroacetyl)amino]pyrazole-5-carboxylic acid is sourced from PubChem (CID 19406114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).