5-methyl-3-[(2,2,2-trifluoroacetyl)amino]-1H-pyrazole-4-carboxylic acid

C7H6F3N3O3 — CID 110481237

IUPAC5-methyl-3-[(2,2,2-trifluoroacetyl)amino]-1H-pyrazole-4-carboxylic acid
SMILESCc1[nH]nc(NC(=O)C(F)(F)F)c1C(=O)O
InChIInChI=1S/C7H6F3N3O3/c1-2-3(5(14)15)4(13-12-2)11-6(16)7(8,9)10/h1H3,(H,14,15)(H2,11,12,13,16)
InChIKeyNDZKCLJFSFHTSV-UHFFFAOYSA-N
MW237.14 g/mol
LogP0.92
Rot. Bonds2

About 5-methyl-3-[(2,2,2-trifluoroacetyl)amino]-1H-pyrazole-4-carboxylic acid

5-methyl-3-[(2,2,2-trifluoroacetyl)amino]-1H-pyrazole-4-carboxylic acid (PubChem CID 110481237) has the molecular formula C7H6F3N3O3 and a molecular weight of 237.14 g/mol. Its IUPAC name is 5-methyl-3-[(2,2,2-trifluoroacetyl)amino]-1H-pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name5-methyl-3-[(2,2,2-trifluoroacetyl)amino]-1H-pyrazole-4-carboxylic acid
PubChem CID110481237
Molecular FormulaC7H6F3N3O3
Molecular Weight237.14 g/mol
Exact Mass237.04
IUPAC Name5-methyl-3-[(2,2,2-trifluoroacetyl)amino]-1H-pyrazole-4-carboxylic acid
SMILESCc1[nH]nc(NC(=O)C(F)(F)F)c1C(=O)O
InChIInChI=1S/C7H6F3N3O3/c1-2-3(5(14)15)4(13-12-2)11-6(16)7(8,9)10/h1H3,(H,14,15)(H2,11,12,13,16)
InChIKeyNDZKCLJFSFHTSV-UHFFFAOYSA-N
XLogP0.92
TPSA95.08 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.14
LogP ≤ 50.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-3-[(2,2,2-trifluoroacetyl)amino]-1H-pyrazole-4-carboxylic acid?
The IUPAC name of 5-methyl-3-[(2,2,2-trifluoroacetyl)amino]-1H-pyrazole-4-carboxylic acid (CID 110481237) is 5-methyl-3-[(2,2,2-trifluoroacetyl)amino]-1H-pyrazole-4-carboxylic acid.
What is the SMILES notation for 5-methyl-3-[(2,2,2-trifluoroacetyl)amino]-1H-pyrazole-4-carboxylic acid?
The canonical SMILES for 5-methyl-3-[(2,2,2-trifluoroacetyl)amino]-1H-pyrazole-4-carboxylic acid is Cc1[nH]nc(NC(=O)C(F)(F)F)c1C(=O)O.
What is the InChIKey of 5-methyl-3-[(2,2,2-trifluoroacetyl)amino]-1H-pyrazole-4-carboxylic acid?
The InChIKey is NDZKCLJFSFHTSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6F3N3O3/c1-2-3(5(14)15)4(13-12-2)11-6(16)7(8,9)10/h1H3,(H,14,15)(H2,11,12,13,16).
What are the key properties of 5-methyl-3-[(2,2,2-trifluoroacetyl)amino]-1H-pyrazole-4-carboxylic acid?
5-methyl-3-[(2,2,2-trifluoroacetyl)amino]-1H-pyrazole-4-carboxylic acid has a molecular weight of 237.14 g/mol, XLogP of 0.92, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-[(2,2,2-trifluoroacetyl)amino]-1H-pyrazole-4-carboxylic acid is sourced from PubChem (CID 110481237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).