4-methyl-1-(2-methylpyrazol-3-yl)-4-methylsulfonylpentan-3-one

C11H18N2O3S — CID 103024248

IUPAC4-methyl-1-(2-methylpyrazol-3-yl)-4-methylsulfonylpentan-3-one
SMILESCn1nccc1CCC(=O)C(C)(C)S(C)(=O)=O
InChIInChI=1S/C11H18N2O3S/c1-11(2,17(4,15)16)10(14)6-5-9-7-8-12-13(9)3/h7-8H,5-6H2,1-4H3
InChIKeyFHNDHNDVSAUWFO-UHFFFAOYSA-N
MW258.34 g/mol
LogP0.75
Rot. Bonds5

About 4-methyl-1-(2-methylpyrazol-3-yl)-4-methylsulfonylpentan-3-one

4-methyl-1-(2-methylpyrazol-3-yl)-4-methylsulfonylpentan-3-one (PubChem CID 103024248) has the molecular formula C11H18N2O3S and a molecular weight of 258.34 g/mol. Its IUPAC name is 4-methyl-1-(2-methylpyrazol-3-yl)-4-methylsulfonylpentan-3-one.

Molecular Properties

Compound Name4-methyl-1-(2-methylpyrazol-3-yl)-4-methylsulfonylpentan-3-one
PubChem CID103024248
Molecular FormulaC11H18N2O3S
Molecular Weight258.34 g/mol
Exact Mass258.10
IUPAC Name4-methyl-1-(2-methylpyrazol-3-yl)-4-methylsulfonylpentan-3-one
SMILESCn1nccc1CCC(=O)C(C)(C)S(C)(=O)=O
InChIInChI=1S/C11H18N2O3S/c1-11(2,17(4,15)16)10(14)6-5-9-7-8-12-13(9)3/h7-8H,5-6H2,1-4H3
InChIKeyFHNDHNDVSAUWFO-UHFFFAOYSA-N
XLogP0.75
TPSA69.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.34
LogP ≤ 50.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-amino-4,4,5-trimethyl-1-(2-methylpyrazol-3-yl)hexan-3-one
CID 103023752
1-(2-methylpyrazol-3-yl)-4-methylsulfonylpentan-3-one
CID 103024265
4-methyl-1-(2-methylpyrazol-3-yl)-4-methylsulfonylpentan-3-ol
CID 103027950
2-methyl-2-[methyl-[3-(2-methylpyrazol-3-yl)propanoyl]amino]propanoic acid
CID 120518879
4-ethyl-1-(2-methylpyrazol-3-yl)hexan-3-one
CID 103024188
2-(2-methylpyrazol-3-yl)ethyl methanesulfonate
CID 118545210
11-(2-methylpyrazol-3-yl)undecanoic acid
CID 10778184
1-(4-methylphenyl)-4-(2-methylpyrazol-3-yl)butan-2-one
CID 103007359
5-ethyl-1-(2-methylpyrazol-3-yl)hept-4-en-3-one
CID 103458670
2-methyl-2-[3-(2-methylpyrazol-3-yl)propanoylamino]pentanoic acid
CID 120517076
N-[4-(1,1-difluoroethyl)phenyl]-3-(2-methylpyrazol-3-yl)propanamide
CID 166304475
1-(5-fluoro-2-pyridinyl)-3-(2-methylpyrazol-3-yl)propan-1-one
CID 103007703

Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-(2-methylpyrazol-3-yl)-4-methylsulfonylpentan-3-one?
The IUPAC name of 4-methyl-1-(2-methylpyrazol-3-yl)-4-methylsulfonylpentan-3-one (CID 103024248) is 4-methyl-1-(2-methylpyrazol-3-yl)-4-methylsulfonylpentan-3-one.
What is the SMILES notation for 4-methyl-1-(2-methylpyrazol-3-yl)-4-methylsulfonylpentan-3-one?
The canonical SMILES for 4-methyl-1-(2-methylpyrazol-3-yl)-4-methylsulfonylpentan-3-one is Cn1nccc1CCC(=O)C(C)(C)S(C)(=O)=O.
What is the InChIKey of 4-methyl-1-(2-methylpyrazol-3-yl)-4-methylsulfonylpentan-3-one?
The InChIKey is FHNDHNDVSAUWFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O3S/c1-11(2,17(4,15)16)10(14)6-5-9-7-8-12-13(9)3/h7-8H,5-6H2,1-4H3.
What are the key properties of 4-methyl-1-(2-methylpyrazol-3-yl)-4-methylsulfonylpentan-3-one?
4-methyl-1-(2-methylpyrazol-3-yl)-4-methylsulfonylpentan-3-one has a molecular weight of 258.34 g/mol, XLogP of 0.75, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-(2-methylpyrazol-3-yl)-4-methylsulfonylpentan-3-one is sourced from PubChem (CID 103024248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).