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

C11H18N2O4S — CID 66114257

IUPACmethyl 3-[(2,5-dimethylpyrazol-3-yl)methylsulfonyl]-2-methylpropanoate
SMILESCOC(=O)C(C)CS(=O)(=O)Cc1cc(C)nn1C
InChIInChI=1S/C11H18N2O4S/c1-8(11(14)17-4)6-18(15,16)7-10-5-9(2)12-13(10)3/h5,8H,6-7H2,1-4H3
InChIKeyOFEJHWFNSKAEEX-UHFFFAOYSA-N
MW274.34 g/mol
LogP0.45
Rot. Bonds5

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

methyl 3-[(2,5-dimethylpyrazol-3-yl)methylsulfonyl]-2-methylpropanoate (PubChem CID 66114257) has the molecular formula C11H18N2O4S and a molecular weight of 274.34 g/mol. Its IUPAC name is methyl 3-[(2,5-dimethylpyrazol-3-yl)methylsulfonyl]-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 3-[(2,5-dimethylpyrazol-3-yl)methylsulfonyl]-2-methylpropanoate
PubChem CID66114257
Molecular FormulaC11H18N2O4S
Molecular Weight274.34 g/mol
Exact Mass274.10
IUPAC Namemethyl 3-[(2,5-dimethylpyrazol-3-yl)methylsulfonyl]-2-methylpropanoate
SMILESCOC(=O)C(C)CS(=O)(=O)Cc1cc(C)nn1C
InChIInChI=1S/C11H18N2O4S/c1-8(11(14)17-4)6-18(15,16)7-10-5-9(2)12-13(10)3/h5,8H,6-7H2,1-4H3
InChIKeyOFEJHWFNSKAEEX-UHFFFAOYSA-N
XLogP0.45
TPSA78.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.34
LogP ≤ 50.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-[(2,5-dimethylpyrazol-3-yl)methylsulfonyl]-2-methylpropan-1-amine
CID 81202382
2-[(2,5-dimethylpyrazol-3-yl)methylsulfonyl]acetic acid
CID 25248548
methyl 3-[(1,3-diethylpyrazol-5-yl)methylsulfonyl]-2-methylpropanoate
CID 66114468
(2R)-2-acetamido-3-[(2-ethyl-5-methylpyrazol-3-yl)methylsulfonyl]propanoic acid
CID 107774996
methyl 3-[(2-methoxy-4-methylpyrimidin-5-yl)methylsulfonyl]-2-methylpropanoate
CID 154801896
methyl 3-(3,5-dimethylpyrazol-1-yl)-2-methylpropanoate
CID 43538173
N-[(2,5-dimethylpyrazol-3-yl)methyl]-2-methylpropanamide
CID 131005414
2-(2,5-dimethylpyrazol-3-yl)-N-propan-2-ylacetamide
CID 110847891
methyl 3-[(2-fluoro-5-methylphenyl)methylsulfonyl]-2-methylpropanoate
CID 166235869
(2S)-2-[(2,5-dimethylpyrazol-3-yl)methylamino]propanoic acid
CID 83194398
methyl 3-[(3-ethynylphenyl)methylsulfonyl]-2-methylpropanoate
CID 167941278
(2S)-2-amino-3-(2,5-dimethylpyrazol-3-yl)propanamide
CID 141403090

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2,5-dimethylpyrazol-3-yl)methylsulfonyl]-2-methylpropanoate?
The IUPAC name of methyl 3-[(2,5-dimethylpyrazol-3-yl)methylsulfonyl]-2-methylpropanoate (CID 66114257) is methyl 3-[(2,5-dimethylpyrazol-3-yl)methylsulfonyl]-2-methylpropanoate.
What is the SMILES notation for methyl 3-[(2,5-dimethylpyrazol-3-yl)methylsulfonyl]-2-methylpropanoate?
The canonical SMILES for methyl 3-[(2,5-dimethylpyrazol-3-yl)methylsulfonyl]-2-methylpropanoate is COC(=O)C(C)CS(=O)(=O)Cc1cc(C)nn1C.
What is the InChIKey of methyl 3-[(2,5-dimethylpyrazol-3-yl)methylsulfonyl]-2-methylpropanoate?
The InChIKey is OFEJHWFNSKAEEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O4S/c1-8(11(14)17-4)6-18(15,16)7-10-5-9(2)12-13(10)3/h5,8H,6-7H2,1-4H3.
What are the key properties of methyl 3-[(2,5-dimethylpyrazol-3-yl)methylsulfonyl]-2-methylpropanoate?
methyl 3-[(2,5-dimethylpyrazol-3-yl)methylsulfonyl]-2-methylpropanoate has a molecular weight of 274.34 g/mol, XLogP of 0.45, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(2,5-dimethylpyrazol-3-yl)methylsulfonyl]-2-methylpropanoate is sourced from PubChem (CID 66114257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).