methyl 3-[(5-amino-1H-pyrazol-4-yl)sulfonyl-(2,2,2-trifluoroethyl)amino]propanoate

C9H13F3N4O4S — CID 61110740

IUPACmethyl 3-[(5-amino-1H-pyrazol-4-yl)sulfonyl-(2,2,2-trifluoroethyl)amino]propanoate
SMILESCOC(=O)CCN(CC(F)(F)F)S(=O)(=O)c1cn[nH]c1N
InChIInChI=1S/C9H13F3N4O4S/c1-20-7(17)2-3-16(5-9(10,11)12)21(18,19)6-4-14-15-8(6)13/h4H,2-3,5H2,1H3,(H3,13,14,15)
InChIKeyGGAFPUXBQGQYIZ-UHFFFAOYSA-N
MW330.29 g/mol
LogP0.11
Rot. Bonds6

About methyl 3-[(5-amino-1H-pyrazol-4-yl)sulfonyl-(2,2,2-trifluoroethyl)amino]propanoate

methyl 3-[(5-amino-1H-pyrazol-4-yl)sulfonyl-(2,2,2-trifluoroethyl)amino]propanoate (PubChem CID 61110740) has the molecular formula C9H13F3N4O4S and a molecular weight of 330.29 g/mol. Its IUPAC name is methyl 3-[(5-amino-1H-pyrazol-4-yl)sulfonyl-(2,2,2-trifluoroethyl)amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[(5-amino-1H-pyrazol-4-yl)sulfonyl-(2,2,2-trifluoroethyl)amino]propanoate
PubChem CID61110740
Molecular FormulaC9H13F3N4O4S
Molecular Weight330.29 g/mol
Exact Mass330.06
IUPAC Namemethyl 3-[(5-amino-1H-pyrazol-4-yl)sulfonyl-(2,2,2-trifluoroethyl)amino]propanoate
SMILESCOC(=O)CCN(CC(F)(F)F)S(=O)(=O)c1cn[nH]c1N
InChIInChI=1S/C9H13F3N4O4S/c1-20-7(17)2-3-16(5-9(10,11)12)21(18,19)6-4-14-15-8(6)13/h4H,2-3,5H2,1H3,(H3,13,14,15)
InChIKeyGGAFPUXBQGQYIZ-UHFFFAOYSA-N
XLogP0.11
TPSA118.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.29
LogP ≤ 50.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(5-amino-1H-pyrazol-4-yl)sulfonyl-(2,2,2-trifluoroethyl)amino]propanoate?
The IUPAC name of methyl 3-[(5-amino-1H-pyrazol-4-yl)sulfonyl-(2,2,2-trifluoroethyl)amino]propanoate (CID 61110740) is methyl 3-[(5-amino-1H-pyrazol-4-yl)sulfonyl-(2,2,2-trifluoroethyl)amino]propanoate.
What is the SMILES notation for methyl 3-[(5-amino-1H-pyrazol-4-yl)sulfonyl-(2,2,2-trifluoroethyl)amino]propanoate?
The canonical SMILES for methyl 3-[(5-amino-1H-pyrazol-4-yl)sulfonyl-(2,2,2-trifluoroethyl)amino]propanoate is COC(=O)CCN(CC(F)(F)F)S(=O)(=O)c1cn[nH]c1N.
What is the InChIKey of methyl 3-[(5-amino-1H-pyrazol-4-yl)sulfonyl-(2,2,2-trifluoroethyl)amino]propanoate?
The InChIKey is GGAFPUXBQGQYIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F3N4O4S/c1-20-7(17)2-3-16(5-9(10,11)12)21(18,19)6-4-14-15-8(6)13/h4H,2-3,5H2,1H3,(H3,13,14,15).
What are the key properties of methyl 3-[(5-amino-1H-pyrazol-4-yl)sulfonyl-(2,2,2-trifluoroethyl)amino]propanoate?
methyl 3-[(5-amino-1H-pyrazol-4-yl)sulfonyl-(2,2,2-trifluoroethyl)amino]propanoate has a molecular weight of 330.29 g/mol, XLogP of 0.11, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(5-amino-1H-pyrazol-4-yl)sulfonyl-(2,2,2-trifluoroethyl)amino]propanoate is sourced from PubChem (CID 61110740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).