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

C9H8F3N3O4 — CID 110479400

IUPAC5-methyl-3-[(4,4,4-trifluoro-3-oxobutanoyl)amino]-1H-pyrazole-4-carboxylic acid
SMILESCc1[nH]nc(NC(=O)CC(=O)C(F)(F)F)c1C(=O)O
InChIInChI=1S/C9H8F3N3O4/c1-3-6(8(18)19)7(15-14-3)13-5(17)2-4(16)9(10,11)12/h2H2,1H3,(H,18,19)(H2,13,14,15,17)
InChIKeyZRXCJNNWLSMKNP-UHFFFAOYSA-N
MW279.17 g/mol
LogP0.88
Rot. Bonds4

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

5-methyl-3-[(4,4,4-trifluoro-3-oxobutanoyl)amino]-1H-pyrazole-4-carboxylic acid (PubChem CID 110479400) has the molecular formula C9H8F3N3O4 and a molecular weight of 279.17 g/mol. Its IUPAC name is 5-methyl-3-[(4,4,4-trifluoro-3-oxobutanoyl)amino]-1H-pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name5-methyl-3-[(4,4,4-trifluoro-3-oxobutanoyl)amino]-1H-pyrazole-4-carboxylic acid
PubChem CID110479400
Molecular FormulaC9H8F3N3O4
Molecular Weight279.17 g/mol
Exact Mass279.05
IUPAC Name5-methyl-3-[(4,4,4-trifluoro-3-oxobutanoyl)amino]-1H-pyrazole-4-carboxylic acid
SMILESCc1[nH]nc(NC(=O)CC(=O)C(F)(F)F)c1C(=O)O
InChIInChI=1S/C9H8F3N3O4/c1-3-6(8(18)19)7(15-14-3)13-5(17)2-4(16)9(10,11)12/h2H2,1H3,(H,18,19)(H2,13,14,15,17)
InChIKeyZRXCJNNWLSMKNP-UHFFFAOYSA-N
XLogP0.88
TPSA112.15 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.17
LogP ≤ 50.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-3-[(4,4,4-trifluoro-3-oxobutanoyl)amino]-1H-pyrazole-4-carboxylic acid?
The IUPAC name of 5-methyl-3-[(4,4,4-trifluoro-3-oxobutanoyl)amino]-1H-pyrazole-4-carboxylic acid (CID 110479400) is 5-methyl-3-[(4,4,4-trifluoro-3-oxobutanoyl)amino]-1H-pyrazole-4-carboxylic acid.
What is the SMILES notation for 5-methyl-3-[(4,4,4-trifluoro-3-oxobutanoyl)amino]-1H-pyrazole-4-carboxylic acid?
The canonical SMILES for 5-methyl-3-[(4,4,4-trifluoro-3-oxobutanoyl)amino]-1H-pyrazole-4-carboxylic acid is Cc1[nH]nc(NC(=O)CC(=O)C(F)(F)F)c1C(=O)O.
What is the InChIKey of 5-methyl-3-[(4,4,4-trifluoro-3-oxobutanoyl)amino]-1H-pyrazole-4-carboxylic acid?
The InChIKey is ZRXCJNNWLSMKNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F3N3O4/c1-3-6(8(18)19)7(15-14-3)13-5(17)2-4(16)9(10,11)12/h2H2,1H3,(H,18,19)(H2,13,14,15,17).
What are the key properties of 5-methyl-3-[(4,4,4-trifluoro-3-oxobutanoyl)amino]-1H-pyrazole-4-carboxylic acid?
5-methyl-3-[(4,4,4-trifluoro-3-oxobutanoyl)amino]-1H-pyrazole-4-carboxylic acid has a molecular weight of 279.17 g/mol, XLogP of 0.88, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-[(4,4,4-trifluoro-3-oxobutanoyl)amino]-1H-pyrazole-4-carboxylic acid is sourced from PubChem (CID 110479400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).