methyl 3-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl-methylamino]-2-methylpropanoate

C11H19N3O4S — CID 54944904

IUPACmethyl 3-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl-methylamino]-2-methylpropanoate
SMILESCOC(=O)C(C)CN(C)S(=O)(=O)c1c(C)n[nH]c1C
InChIInChI=1S/C11H19N3O4S/c1-7(11(15)18-5)6-14(4)19(16,17)10-8(2)12-13-9(10)3/h7H,6H2,1-5H3,(H,12,13)
InChIKeyHANGXCSTNMURGC-UHFFFAOYSA-N
MW289.36 g/mol
LogP0.46
Rot. Bonds5

About methyl 3-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl-methylamino]-2-methylpropanoate

methyl 3-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl-methylamino]-2-methylpropanoate (PubChem CID 54944904) has the molecular formula C11H19N3O4S and a molecular weight of 289.36 g/mol. Its IUPAC name is methyl 3-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl-methylamino]-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 3-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl-methylamino]-2-methylpropanoate
PubChem CID54944904
Molecular FormulaC11H19N3O4S
Molecular Weight289.36 g/mol
Exact Mass289.11
IUPAC Namemethyl 3-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl-methylamino]-2-methylpropanoate
SMILESCOC(=O)C(C)CN(C)S(=O)(=O)c1c(C)n[nH]c1C
InChIInChI=1S/C11H19N3O4S/c1-7(11(15)18-5)6-14(4)19(16,17)10-8(2)12-13-9(10)3/h7H,6H2,1-5H3,(H,12,13)
InChIKeyHANGXCSTNMURGC-UHFFFAOYSA-N
XLogP0.46
TPSA92.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.36
LogP ≤ 50.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2-bromopropyl)-N,3,5-trimethyl-1H-pyrazole-4-sulfonamide
CID 80668082
N-(3-hydroxybutyl)-N,3,5-trimethyl-1H-pyrazole-4-sulfonamide
CID 115901960
methyl 3-[[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]-methylamino]-2-methylpropanoate
CID 55008582
methyl 2-methyl-3-[methyl-[(4-methyl-2-oxo-3H-1,3-thiazol-5-yl)sulfonyl]amino]propanoate
CID 54949213
N-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-N,3,5-trimethyl-1H-pyrazole-4-sulfonamide
CID 110291304
methyl 3-[[2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl-methylamino]acetyl]amino]benzoate
CID 110335720
3,5-dimethyl-N,N-bis(3-methylbutyl)-1H-pyrazole-4-sulfonamide
CID 60700329
N-[2-(dimethylamino)ethyl]-3,5-dimethyl-N-(2-methylpropyl)-1H-pyrazole-4-sulfonamide
CID 60960075
N-[(4-methoxyphenyl)methyl]-N,3,5-trimethyl-1H-pyrazole-4-sulfonamide
CID 43398042
N-(4-acetamidophenyl)-2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl-methylamino]acetamide
CID 110335718
N-(2-aminoethyl)-3,5-dimethyl-N-propan-2-yl-1H-pyrazole-4-sulfonamide
CID 28708027
N-(1-amino-2-methylpropan-2-yl)-N,3,5-trimethyl-1H-pyrazole-4-sulfonamide
CID 62007842

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl-methylamino]-2-methylpropanoate?
The IUPAC name of methyl 3-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl-methylamino]-2-methylpropanoate (CID 54944904) is methyl 3-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl-methylamino]-2-methylpropanoate.
What is the SMILES notation for methyl 3-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl-methylamino]-2-methylpropanoate?
The canonical SMILES for methyl 3-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl-methylamino]-2-methylpropanoate is COC(=O)C(C)CN(C)S(=O)(=O)c1c(C)n[nH]c1C.
What is the InChIKey of methyl 3-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl-methylamino]-2-methylpropanoate?
The InChIKey is HANGXCSTNMURGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N3O4S/c1-7(11(15)18-5)6-14(4)19(16,17)10-8(2)12-13-9(10)3/h7H,6H2,1-5H3,(H,12,13).
What are the key properties of methyl 3-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl-methylamino]-2-methylpropanoate?
methyl 3-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl-methylamino]-2-methylpropanoate has a molecular weight of 289.36 g/mol, XLogP of 0.46, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl-methylamino]-2-methylpropanoate is sourced from PubChem (CID 54944904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).