methyl 3-[1H-pyrazol-4-ylsulfonyl(2,2,2-trifluoroethyl)amino]propanoate

C9H12F3N3O4S — CID 60959585

IUPACmethyl 3-[1H-pyrazol-4-ylsulfonyl(2,2,2-trifluoroethyl)amino]propanoate
SMILESCOC(=O)CCN(CC(F)(F)F)S(=O)(=O)c1cn[nH]c1
InChIInChI=1S/C9H12F3N3O4S/c1-19-8(16)2-3-15(6-9(10,11)12)20(17,18)7-4-13-14-5-7/h4-5H,2-3,6H2,1H3,(H,13,14)
InChIKeyQYTHUIQXIGAEHL-UHFFFAOYSA-N
MW315.27 g/mol
LogP0.53
Rot. Bonds6

About methyl 3-[1H-pyrazol-4-ylsulfonyl(2,2,2-trifluoroethyl)amino]propanoate

methyl 3-[1H-pyrazol-4-ylsulfonyl(2,2,2-trifluoroethyl)amino]propanoate (PubChem CID 60959585) has the molecular formula C9H12F3N3O4S and a molecular weight of 315.27 g/mol. Its IUPAC name is methyl 3-[1H-pyrazol-4-ylsulfonyl(2,2,2-trifluoroethyl)amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[1H-pyrazol-4-ylsulfonyl(2,2,2-trifluoroethyl)amino]propanoate
PubChem CID60959585
Molecular FormulaC9H12F3N3O4S
Molecular Weight315.27 g/mol
Exact Mass315.05
IUPAC Namemethyl 3-[1H-pyrazol-4-ylsulfonyl(2,2,2-trifluoroethyl)amino]propanoate
SMILESCOC(=O)CCN(CC(F)(F)F)S(=O)(=O)c1cn[nH]c1
InChIInChI=1S/C9H12F3N3O4S/c1-19-8(16)2-3-15(6-9(10,11)12)20(17,18)7-4-13-14-5-7/h4-5H,2-3,6H2,1H3,(H,13,14)
InChIKeyQYTHUIQXIGAEHL-UHFFFAOYSA-N
XLogP0.53
TPSA92.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.27
LogP ≤ 50.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 3-[1H-pyrazol-4-ylsulfonyl(2,2,2-trifluoroethyl)amino]propanoate 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 methyl 3-[1H-pyrazol-4-ylsulfonyl(2,2,2-trifluoroethyl)amino]propanoate?
The IUPAC name of methyl 3-[1H-pyrazol-4-ylsulfonyl(2,2,2-trifluoroethyl)amino]propanoate (CID 60959585) is methyl 3-[1H-pyrazol-4-ylsulfonyl(2,2,2-trifluoroethyl)amino]propanoate.
What is the SMILES notation for methyl 3-[1H-pyrazol-4-ylsulfonyl(2,2,2-trifluoroethyl)amino]propanoate?
The canonical SMILES for methyl 3-[1H-pyrazol-4-ylsulfonyl(2,2,2-trifluoroethyl)amino]propanoate is COC(=O)CCN(CC(F)(F)F)S(=O)(=O)c1cn[nH]c1.
What is the InChIKey of methyl 3-[1H-pyrazol-4-ylsulfonyl(2,2,2-trifluoroethyl)amino]propanoate?
The InChIKey is QYTHUIQXIGAEHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F3N3O4S/c1-19-8(16)2-3-15(6-9(10,11)12)20(17,18)7-4-13-14-5-7/h4-5H,2-3,6H2,1H3,(H,13,14).
What are the key properties of methyl 3-[1H-pyrazol-4-ylsulfonyl(2,2,2-trifluoroethyl)amino]propanoate?
methyl 3-[1H-pyrazol-4-ylsulfonyl(2,2,2-trifluoroethyl)amino]propanoate has a molecular weight of 315.27 g/mol, XLogP of 0.53, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[1H-pyrazol-4-ylsulfonyl(2,2,2-trifluoroethyl)amino]propanoate is sourced from PubChem (CID 60959585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).