(2S)-2-amino-2-methyl-3-oxo-3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]propanamide;hydrochloride

C8H10ClF3N4O2 — CID 87710335

IUPAC(2S)-2-amino-2-methyl-3-oxo-3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]propanamide;hydrochloride
SMILESC[C@@](N)(C(N)=O)C(=O)c1cn[nH]c1C(F)(F)F.Cl
InChIInChI=1S/C8H9F3N4O2.ClH/c1-7(13,6(12)17)5(16)3-2-14-15-4(3)8(9,10)11;/h2H,13H2,1H3,(H2,12,17)(H,14,15);1H/t7-;/m0./s1
InChIKeyMMOLNCRHBWKKMT-FJXQXJEOSA-N
MW286.64 g/mol
LogP0.24
Rot. Bonds3

About (2S)-2-amino-2-methyl-3-oxo-3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]propanamide;hydrochloride

(2S)-2-amino-2-methyl-3-oxo-3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]propanamide;hydrochloride (PubChem CID 87710335) has the molecular formula C8H10ClF3N4O2 and a molecular weight of 286.64 g/mol. Its IUPAC name is (2S)-2-amino-2-methyl-3-oxo-3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]propanamide;hydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-2-methyl-3-oxo-3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]propanamide;hydrochloride
PubChem CID87710335
Molecular FormulaC8H10ClF3N4O2
Molecular Weight286.64 g/mol
Exact Mass286.04
IUPAC Name(2S)-2-amino-2-methyl-3-oxo-3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]propanamide;hydrochloride
SMILESC[C@@](N)(C(N)=O)C(=O)c1cn[nH]c1C(F)(F)F.Cl
InChIInChI=1S/C8H9F3N4O2.ClH/c1-7(13,6(12)17)5(16)3-2-14-15-4(3)8(9,10)11;/h2H,13H2,1H3,(H2,12,17)(H,14,15);1H/t7-;/m0./s1
InChIKeyMMOLNCRHBWKKMT-FJXQXJEOSA-N
XLogP0.24
TPSA114.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.64
LogP ≤ 50.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2S)-2-amino-2-methyl-3-oxo-3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]propanamide;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-2-methyl-3-oxo-3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]propanamide;hydrochloride?
The IUPAC name of (2S)-2-amino-2-methyl-3-oxo-3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]propanamide;hydrochloride (CID 87710335) is (2S)-2-amino-2-methyl-3-oxo-3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]propanamide;hydrochloride.
What is the SMILES notation for (2S)-2-amino-2-methyl-3-oxo-3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]propanamide;hydrochloride?
The canonical SMILES for (2S)-2-amino-2-methyl-3-oxo-3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]propanamide;hydrochloride is C[C@@](N)(C(N)=O)C(=O)c1cn[nH]c1C(F)(F)F.Cl.
What is the InChIKey of (2S)-2-amino-2-methyl-3-oxo-3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]propanamide;hydrochloride?
The InChIKey is MMOLNCRHBWKKMT-FJXQXJEOSA-N. The full InChI is InChI=1S/C8H9F3N4O2.ClH/c1-7(13,6(12)17)5(16)3-2-14-15-4(3)8(9,10)11;/h2H,13H2,1H3,(H2,12,17)(H,14,15);1H/t7-;/m0./s1.
What are the key properties of (2S)-2-amino-2-methyl-3-oxo-3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]propanamide;hydrochloride?
(2S)-2-amino-2-methyl-3-oxo-3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]propanamide;hydrochloride has a molecular weight of 286.64 g/mol, XLogP of 0.24, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-2-methyl-3-oxo-3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]propanamide;hydrochloride is sourced from PubChem (CID 87710335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).