3,3,3-trifluoro-2-methyl-2-(1H-pyrazole-4-carbonylamino)propanoic acid

C8H8F3N3O3 — CID 79796230

IUPAC3,3,3-trifluoro-2-methyl-2-(1H-pyrazole-4-carbonylamino)propanoic acid
SMILESCC(NC(=O)c1cn[nH]c1)(C(=O)O)C(F)(F)F
InChIInChI=1S/C8H8F3N3O3/c1-7(6(16)17,8(9,10)11)14-5(15)4-2-12-13-3-4/h2-3H,1H3,(H,12,13)(H,14,15)(H,16,17)
InChIKeyKSIKQCSSMCTLBA-UHFFFAOYSA-N
MW251.16 g/mol
LogP0.55
Rot. Bonds3

About 3,3,3-trifluoro-2-methyl-2-(1H-pyrazole-4-carbonylamino)propanoic acid

3,3,3-trifluoro-2-methyl-2-(1H-pyrazole-4-carbonylamino)propanoic acid (PubChem CID 79796230) has the molecular formula C8H8F3N3O3 and a molecular weight of 251.16 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-methyl-2-(1H-pyrazole-4-carbonylamino)propanoic acid.

Molecular Properties

Compound Name3,3,3-trifluoro-2-methyl-2-(1H-pyrazole-4-carbonylamino)propanoic acid
PubChem CID79796230
Molecular FormulaC8H8F3N3O3
Molecular Weight251.16 g/mol
Exact Mass251.05
IUPAC Name3,3,3-trifluoro-2-methyl-2-(1H-pyrazole-4-carbonylamino)propanoic acid
SMILESCC(NC(=O)c1cn[nH]c1)(C(=O)O)C(F)(F)F
InChIInChI=1S/C8H8F3N3O3/c1-7(6(16)17,8(9,10)11)14-5(15)4-2-12-13-3-4/h2-3H,1H3,(H,12,13)(H,14,15)(H,16,17)
InChIKeyKSIKQCSSMCTLBA-UHFFFAOYSA-N
XLogP0.55
TPSA95.08 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.16
LogP ≤ 50.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3,3,3-trifluoro-2-[(4-fluorobenzoyl)amino]-2-methylpropanoic acid
CID 79795980
2-benzamido-3,3,3-trifluoro-2-methylpropanoic acid
CID 79795990
3,3,3-trifluoro-2-methyl-2-(pyridine-4-carbonylamino)propanoic acid
CID 79795224
3,3,3-trifluoro-2-methyl-2-[(4-methylbenzoyl)amino]propanoic acid
CID 79795388
2-[(3,5-difluorobenzoyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid
CID 79796236
methyl 2-methyl-2-(1H-pyrazole-4-carbonylamino)propanoate
CID 61258651
2-[(4-bromo-1H-pyrrole-2-carbonyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid
CID 79795580
2-[(5-bromopyridine-2-carbonyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid
CID 79793016
3,3,3-trifluoro-2-methyl-2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]propanoic acid
CID 79792056
(2S)-3,3-dimethyl-2-(1H-pyrazole-4-carbonylamino)butanoic acid
CID 61144659
2-[(2-amino-1,3-thiazole-4-carbonyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid
CID 79798918
3,3,3-trifluoro-2-methyl-2-(1,2-oxazole-5-carbonylamino)propanoic acid
CID 115824386

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-methyl-2-(1H-pyrazole-4-carbonylamino)propanoic acid?
The IUPAC name of 3,3,3-trifluoro-2-methyl-2-(1H-pyrazole-4-carbonylamino)propanoic acid (CID 79796230) is 3,3,3-trifluoro-2-methyl-2-(1H-pyrazole-4-carbonylamino)propanoic acid.
What is the SMILES notation for 3,3,3-trifluoro-2-methyl-2-(1H-pyrazole-4-carbonylamino)propanoic acid?
The canonical SMILES for 3,3,3-trifluoro-2-methyl-2-(1H-pyrazole-4-carbonylamino)propanoic acid is CC(NC(=O)c1cn[nH]c1)(C(=O)O)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-2-methyl-2-(1H-pyrazole-4-carbonylamino)propanoic acid?
The InChIKey is KSIKQCSSMCTLBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8F3N3O3/c1-7(6(16)17,8(9,10)11)14-5(15)4-2-12-13-3-4/h2-3H,1H3,(H,12,13)(H,14,15)(H,16,17).
What are the key properties of 3,3,3-trifluoro-2-methyl-2-(1H-pyrazole-4-carbonylamino)propanoic acid?
3,3,3-trifluoro-2-methyl-2-(1H-pyrazole-4-carbonylamino)propanoic acid has a molecular weight of 251.16 g/mol, XLogP of 0.55, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-methyl-2-(1H-pyrazole-4-carbonylamino)propanoic acid is sourced from PubChem (CID 79796230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).