methyl 3-[(1,3-diethylpyrazol-5-yl)methylsulfonyl]-2-methylpropanoate

C13H22N2O4S — CID 66114468

IUPACmethyl 3-[(1,3-diethylpyrazol-5-yl)methylsulfonyl]-2-methylpropanoate
SMILESCCc1cc(CS(=O)(=O)CC(C)C(=O)OC)n(CC)n1
InChIInChI=1S/C13H22N2O4S/c1-5-11-7-12(15(6-2)14-11)9-20(17,18)8-10(3)13(16)19-4/h7,10H,5-6,8-9H2,1-4H3
InChIKeyUGZUAFOVKDBPQL-UHFFFAOYSA-N
MW302.40 g/mol
LogP1.19
Rot. Bonds7

About methyl 3-[(1,3-diethylpyrazol-5-yl)methylsulfonyl]-2-methylpropanoate

methyl 3-[(1,3-diethylpyrazol-5-yl)methylsulfonyl]-2-methylpropanoate (PubChem CID 66114468) has the molecular formula C13H22N2O4S and a molecular weight of 302.40 g/mol. Its IUPAC name is methyl 3-[(1,3-diethylpyrazol-5-yl)methylsulfonyl]-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 3-[(1,3-diethylpyrazol-5-yl)methylsulfonyl]-2-methylpropanoate
PubChem CID66114468
Molecular FormulaC13H22N2O4S
Molecular Weight302.40 g/mol
Exact Mass302.13
IUPAC Namemethyl 3-[(1,3-diethylpyrazol-5-yl)methylsulfonyl]-2-methylpropanoate
SMILESCCc1cc(CS(=O)(=O)CC(C)C(=O)OC)n(CC)n1
InChIInChI=1S/C13H22N2O4S/c1-5-11-7-12(15(6-2)14-11)9-20(17,18)8-10(3)13(16)19-4/h7,10H,5-6,8-9H2,1-4H3
InChIKeyUGZUAFOVKDBPQL-UHFFFAOYSA-N
XLogP1.19
TPSA78.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.40
LogP ≤ 51.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 3-[(1,3-diethylpyrazol-5-yl)methylsulfonyl]butanoate
CID 66115770
methyl 3-[(2,5-dimethylpyrazol-3-yl)methylsulfonyl]-2-methylpropanoate
CID 66114257
1-(1,3-diethylpyrazol-5-yl)-3-methoxybutan-2-one
CID 79617483
2-[(1,3-diethylpyrazol-5-yl)methylsulfonyl]propan-1-amine
CID 81188101
(2R)-2-acetamido-3-[(2-ethyl-5-methylpyrazol-3-yl)methylsulfonyl]propanoic acid
CID 107774996
methyl 3-[(1,3-diethylpyrazole-5-carbonyl)-methylamino]-2-methylpropanoate
CID 66120831
methyl (2S)-2-(3,5-diethylpyrazol-1-yl)propanoate
CID 107427779
methyl 2-[(1,3-diethylpyrazole-5-carbonyl)amino]propanoate
CID 66120627
methyl 3-(3,5-diethylpyrazol-1-yl)-2-(methylamino)propanoate
CID 82694733
4-(1,3-diethylpyrazol-5-yl)-2-methylbutanoic acid
CID 81007921
1-(1,3-diethylpyrazol-5-yl)-3-methyl-4-(methylamino)butan-2-one
CID 116586963
1-ethyl-5-(ethylsulfonylmethyl)pyrazol-3-amine
CID 117217258

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(1,3-diethylpyrazol-5-yl)methylsulfonyl]-2-methylpropanoate?
The IUPAC name of methyl 3-[(1,3-diethylpyrazol-5-yl)methylsulfonyl]-2-methylpropanoate (CID 66114468) is methyl 3-[(1,3-diethylpyrazol-5-yl)methylsulfonyl]-2-methylpropanoate.
What is the SMILES notation for methyl 3-[(1,3-diethylpyrazol-5-yl)methylsulfonyl]-2-methylpropanoate?
The canonical SMILES for methyl 3-[(1,3-diethylpyrazol-5-yl)methylsulfonyl]-2-methylpropanoate is CCc1cc(CS(=O)(=O)CC(C)C(=O)OC)n(CC)n1.
What is the InChIKey of methyl 3-[(1,3-diethylpyrazol-5-yl)methylsulfonyl]-2-methylpropanoate?
The InChIKey is UGZUAFOVKDBPQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O4S/c1-5-11-7-12(15(6-2)14-11)9-20(17,18)8-10(3)13(16)19-4/h7,10H,5-6,8-9H2,1-4H3.
What are the key properties of methyl 3-[(1,3-diethylpyrazol-5-yl)methylsulfonyl]-2-methylpropanoate?
methyl 3-[(1,3-diethylpyrazol-5-yl)methylsulfonyl]-2-methylpropanoate has a molecular weight of 302.40 g/mol, XLogP of 1.19, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(1,3-diethylpyrazol-5-yl)methylsulfonyl]-2-methylpropanoate is sourced from PubChem (CID 66114468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).