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

C12H21N3O4S — CID 60959588

IUPACmethyl 3-[2-methylpropyl-[(5-methyl-1H-pyrazol-4-yl)sulfonyl]amino]propanoate
SMILESCOC(=O)CCN(CC(C)C)S(=O)(=O)c1cn[nH]c1C
InChIInChI=1S/C12H21N3O4S/c1-9(2)8-15(6-5-12(16)19-4)20(17,18)11-7-13-14-10(11)3/h7,9H,5-6,8H2,1-4H3,(H,13,14)
InChIKeyIFSMLXSHYKVCPR-UHFFFAOYSA-N
MW303.38 g/mol
LogP0.93
Rot. Bonds7

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

methyl 3-[2-methylpropyl-[(5-methyl-1H-pyrazol-4-yl)sulfonyl]amino]propanoate (PubChem CID 60959588) has the molecular formula C12H21N3O4S and a molecular weight of 303.38 g/mol. Its IUPAC name is methyl 3-[2-methylpropyl-[(5-methyl-1H-pyrazol-4-yl)sulfonyl]amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[2-methylpropyl-[(5-methyl-1H-pyrazol-4-yl)sulfonyl]amino]propanoate
PubChem CID60959588
Molecular FormulaC12H21N3O4S
Molecular Weight303.38 g/mol
Exact Mass303.13
IUPAC Namemethyl 3-[2-methylpropyl-[(5-methyl-1H-pyrazol-4-yl)sulfonyl]amino]propanoate
SMILESCOC(=O)CCN(CC(C)C)S(=O)(=O)c1cn[nH]c1C
InChIInChI=1S/C12H21N3O4S/c1-9(2)8-15(6-5-12(16)19-4)20(17,18)11-7-13-14-10(11)3/h7,9H,5-6,8H2,1-4H3,(H,13,14)
InChIKeyIFSMLXSHYKVCPR-UHFFFAOYSA-N
XLogP0.93
TPSA92.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.38
LogP ≤ 50.93
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-[(5-methyl-1H-pyrazol-4-yl)sulfonyl]amino]propanoate?
The IUPAC name of methyl 3-[2-methylpropyl-[(5-methyl-1H-pyrazol-4-yl)sulfonyl]amino]propanoate (CID 60959588) is methyl 3-[2-methylpropyl-[(5-methyl-1H-pyrazol-4-yl)sulfonyl]amino]propanoate.
What is the SMILES notation for methyl 3-[2-methylpropyl-[(5-methyl-1H-pyrazol-4-yl)sulfonyl]amino]propanoate?
The canonical SMILES for methyl 3-[2-methylpropyl-[(5-methyl-1H-pyrazol-4-yl)sulfonyl]amino]propanoate is COC(=O)CCN(CC(C)C)S(=O)(=O)c1cn[nH]c1C.
What is the InChIKey of methyl 3-[2-methylpropyl-[(5-methyl-1H-pyrazol-4-yl)sulfonyl]amino]propanoate?
The InChIKey is IFSMLXSHYKVCPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O4S/c1-9(2)8-15(6-5-12(16)19-4)20(17,18)11-7-13-14-10(11)3/h7,9H,5-6,8H2,1-4H3,(H,13,14).
What are the key properties of methyl 3-[2-methylpropyl-[(5-methyl-1H-pyrazol-4-yl)sulfonyl]amino]propanoate?
methyl 3-[2-methylpropyl-[(5-methyl-1H-pyrazol-4-yl)sulfonyl]amino]propanoate has a molecular weight of 303.38 g/mol, XLogP of 0.93, 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-[(5-methyl-1H-pyrazol-4-yl)sulfonyl]amino]propanoate is sourced from PubChem (CID 60959588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).