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

C11H19N3O4S — CID 47268125

IUPACmethyl 3-[2-methylpropyl(1H-pyrazol-4-ylsulfonyl)amino]propanoate
SMILESCOC(=O)CCN(CC(C)C)S(=O)(=O)c1cn[nH]c1
InChIInChI=1S/C11H19N3O4S/c1-9(2)8-14(5-4-11(15)18-3)19(16,17)10-6-12-13-7-10/h6-7,9H,4-5,8H2,1-3H3,(H,12,13)
InChIKeyFIZWWTWIPGUUFB-UHFFFAOYSA-N
MW289.36 g/mol
LogP0.62
Rot. Bonds7

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

methyl 3-[2-methylpropyl(1H-pyrazol-4-ylsulfonyl)amino]propanoate (PubChem CID 47268125) has the molecular formula C11H19N3O4S and a molecular weight of 289.36 g/mol. Its IUPAC name is methyl 3-[2-methylpropyl(1H-pyrazol-4-ylsulfonyl)amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[2-methylpropyl(1H-pyrazol-4-ylsulfonyl)amino]propanoate
PubChem CID47268125
Molecular FormulaC11H19N3O4S
Molecular Weight289.36 g/mol
Exact Mass289.11
IUPAC Namemethyl 3-[2-methylpropyl(1H-pyrazol-4-ylsulfonyl)amino]propanoate
SMILESCOC(=O)CCN(CC(C)C)S(=O)(=O)c1cn[nH]c1
InChIInChI=1S/C11H19N3O4S/c1-9(2)8-14(5-4-11(15)18-3)19(16,17)10-6-12-13-7-10/h6-7,9H,4-5,8H2,1-3H3,(H,12,13)
InChIKeyFIZWWTWIPGUUFB-UHFFFAOYSA-N
XLogP0.62
TPSA92.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.36
LogP ≤ 50.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-methylpropyl(1H-pyrazol-4-ylsulfonyl)amino]propanoate?
The IUPAC name of methyl 3-[2-methylpropyl(1H-pyrazol-4-ylsulfonyl)amino]propanoate (CID 47268125) is methyl 3-[2-methylpropyl(1H-pyrazol-4-ylsulfonyl)amino]propanoate.
What is the SMILES notation for methyl 3-[2-methylpropyl(1H-pyrazol-4-ylsulfonyl)amino]propanoate?
The canonical SMILES for methyl 3-[2-methylpropyl(1H-pyrazol-4-ylsulfonyl)amino]propanoate is COC(=O)CCN(CC(C)C)S(=O)(=O)c1cn[nH]c1.
What is the InChIKey of methyl 3-[2-methylpropyl(1H-pyrazol-4-ylsulfonyl)amino]propanoate?
The InChIKey is FIZWWTWIPGUUFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N3O4S/c1-9(2)8-14(5-4-11(15)18-3)19(16,17)10-6-12-13-7-10/h6-7,9H,4-5,8H2,1-3H3,(H,12,13).
What are the key properties of methyl 3-[2-methylpropyl(1H-pyrazol-4-ylsulfonyl)amino]propanoate?
methyl 3-[2-methylpropyl(1H-pyrazol-4-ylsulfonyl)amino]propanoate has a molecular weight of 289.36 g/mol, XLogP of 0.62, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-methylpropyl(1H-pyrazol-4-ylsulfonyl)amino]propanoate is sourced from PubChem (CID 47268125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).