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

C9H8F3N3O4 — CID 110479398

IUPAC1-methyl-5-[(4,4,4-trifluoro-3-oxobutanoyl)amino]pyrazole-4-carboxylic acid
SMILESCn1ncc(C(=O)O)c1NC(=O)CC(=O)C(F)(F)F
InChIInChI=1S/C9H8F3N3O4/c1-15-7(4(3-13-15)8(18)19)14-6(17)2-5(16)9(10,11)12/h3H,2H2,1H3,(H,14,17)(H,18,19)
InChIKeyOPSZVMHRDTWSFV-UHFFFAOYSA-N
MW279.17 g/mol
LogP0.58
Rot. Bonds4

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

1-methyl-5-[(4,4,4-trifluoro-3-oxobutanoyl)amino]pyrazole-4-carboxylic acid (PubChem CID 110479398) has the molecular formula C9H8F3N3O4 and a molecular weight of 279.17 g/mol. Its IUPAC name is 1-methyl-5-[(4,4,4-trifluoro-3-oxobutanoyl)amino]pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-methyl-5-[(4,4,4-trifluoro-3-oxobutanoyl)amino]pyrazole-4-carboxylic acid
PubChem CID110479398
Molecular FormulaC9H8F3N3O4
Molecular Weight279.17 g/mol
Exact Mass279.05
IUPAC Name1-methyl-5-[(4,4,4-trifluoro-3-oxobutanoyl)amino]pyrazole-4-carboxylic acid
SMILESCn1ncc(C(=O)O)c1NC(=O)CC(=O)C(F)(F)F
InChIInChI=1S/C9H8F3N3O4/c1-15-7(4(3-13-15)8(18)19)14-6(17)2-5(16)9(10,11)12/h3H,2H2,1H3,(H,14,17)(H,18,19)
InChIKeyOPSZVMHRDTWSFV-UHFFFAOYSA-N
XLogP0.58
TPSA101.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.17
LogP ≤ 50.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-Methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylic acid
CID 2980262
7-(Trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylic acid
CID 135646599
5-oxo-4H,5H-pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
CID 135741773
rac-(5R,7R)-7-(difluoromethyl)-5-methyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
CID 136585077
5-amino-1-(2,2,2-trifluoroethyl)-1H-pyrazole-4-carboxylic acid
CID 21104393
1-Methyl-5-(4,4,4-trifluorobutanoylamino)pyrazole-4-carboxamide
CID 122616768
fluoro 6-fluoro-7-hydroxy-5-oxo-4H-pyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 155745860
6-fluoro-7-hydroxy-5-oxo-4H,5H-pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
CID 165603900
5-Amino-1-(1,2,2-trifluoroethyl)pyrazole-4-carboxylic acid
CID 175478191
5-Amino-1-(1,1,1-trifluoropropan-2-yl)pyrazole-4-carboxylic acid
CID 176192578
5-Amino-1-(3,3-difluorocyclobutyl)pyrazole-4-carboxylic acid
CID 178981245
rac-(5R,7R)-5-methyl-7-(trifluoromethyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrimidine-3-carboxylicacid,cis
CID 845457

Frequently Asked Questions

What is the IUPAC name of 1-methyl-5-[(4,4,4-trifluoro-3-oxobutanoyl)amino]pyrazole-4-carboxylic acid?
The IUPAC name of 1-methyl-5-[(4,4,4-trifluoro-3-oxobutanoyl)amino]pyrazole-4-carboxylic acid (CID 110479398) is 1-methyl-5-[(4,4,4-trifluoro-3-oxobutanoyl)amino]pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-methyl-5-[(4,4,4-trifluoro-3-oxobutanoyl)amino]pyrazole-4-carboxylic acid?
The canonical SMILES for 1-methyl-5-[(4,4,4-trifluoro-3-oxobutanoyl)amino]pyrazole-4-carboxylic acid is Cn1ncc(C(=O)O)c1NC(=O)CC(=O)C(F)(F)F.
What is the InChIKey of 1-methyl-5-[(4,4,4-trifluoro-3-oxobutanoyl)amino]pyrazole-4-carboxylic acid?
The InChIKey is OPSZVMHRDTWSFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F3N3O4/c1-15-7(4(3-13-15)8(18)19)14-6(17)2-5(16)9(10,11)12/h3H,2H2,1H3,(H,14,17)(H,18,19).
What are the key properties of 1-methyl-5-[(4,4,4-trifluoro-3-oxobutanoyl)amino]pyrazole-4-carboxylic acid?
1-methyl-5-[(4,4,4-trifluoro-3-oxobutanoyl)amino]pyrazole-4-carboxylic acid has a molecular weight of 279.17 g/mol, XLogP of 0.58, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-5-[(4,4,4-trifluoro-3-oxobutanoyl)amino]pyrazole-4-carboxylic acid is sourced from PubChem (CID 110479398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).