1-(1-methylpyrazol-3-yl)-3-methylsulfonylbutan-2-one

C9H14N2O3S — CID 115793060

IUPAC1-(1-methylpyrazol-3-yl)-3-methylsulfonylbutan-2-one
SMILESCC(C(=O)Cc1ccn(C)n1)S(C)(=O)=O
InChIInChI=1S/C9H14N2O3S/c1-7(15(3,13)14)9(12)6-8-4-5-11(2)10-8/h4-5,7H,6H2,1-3H3
InChIKeyRCJOQWYNFMSCTF-UHFFFAOYSA-N
MW230.29 g/mol
LogP-0.04
Rot. Bonds4

About 1-(1-methylpyrazol-3-yl)-3-methylsulfonylbutan-2-one

1-(1-methylpyrazol-3-yl)-3-methylsulfonylbutan-2-one (PubChem CID 115793060) has the molecular formula C9H14N2O3S and a molecular weight of 230.29 g/mol. Its IUPAC name is 1-(1-methylpyrazol-3-yl)-3-methylsulfonylbutan-2-one.

Molecular Properties

Compound Name1-(1-methylpyrazol-3-yl)-3-methylsulfonylbutan-2-one
PubChem CID115793060
Molecular FormulaC9H14N2O3S
Molecular Weight230.29 g/mol
Exact Mass230.07
IUPAC Name1-(1-methylpyrazol-3-yl)-3-methylsulfonylbutan-2-one
SMILESCC(C(=O)Cc1ccn(C)n1)S(C)(=O)=O
InChIInChI=1S/C9H14N2O3S/c1-7(15(3,13)14)9(12)6-8-4-5-11(2)10-8/h4-5,7H,6H2,1-3H3
InChIKeyRCJOQWYNFMSCTF-UHFFFAOYSA-N
XLogP-0.04
TPSA69.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.29
LogP ≤ 5-0.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1,1-dimethoxy-3-(1-methylpyrazol-3-yl)propan-2-one
CID 82869464
3-ethyl-1-(1-methylpyrazol-3-yl)pentan-2-one
CID 115793089
3-methyl-4-(methylamino)-1-(1-methylpyrazol-3-yl)butan-2-one
CID 116586852
1-hydroxy-3-(1-methylpyrazol-3-yl)-1-phenylpropan-2-one
CID 103458285
4-(ethylamino)-3-methyl-1-(1-methylpyrazol-3-yl)butan-2-one
CID 116565256
3-ethoxy-1-(1-methylpyrazol-3-yl)pentan-2-one
CID 116707579
methyl 2-(1-methylpyrazol-3-yl)acetate
CID 13269736
4-(1-methylpyrazol-3-yl)butan-2-ol
CID 82875953
1-cyclopropyl-2-(1-methylpyrazol-3-yl)ethanone
CID 82869983
1-amino-4-(1-methylpyrazol-3-yl)butan-2-one
CID 82413753
2-(1-methylpyrazol-3-yl)ethyl methanesulfonate
CID 22611232
2-(1-methylpyrazol-3-yl)-1-(4-propan-2-ylpiperazin-1-yl)ethanone
CID 126752802

Frequently Asked Questions

What is the IUPAC name of 1-(1-methylpyrazol-3-yl)-3-methylsulfonylbutan-2-one?
The IUPAC name of 1-(1-methylpyrazol-3-yl)-3-methylsulfonylbutan-2-one (CID 115793060) is 1-(1-methylpyrazol-3-yl)-3-methylsulfonylbutan-2-one.
What is the SMILES notation for 1-(1-methylpyrazol-3-yl)-3-methylsulfonylbutan-2-one?
The canonical SMILES for 1-(1-methylpyrazol-3-yl)-3-methylsulfonylbutan-2-one is CC(C(=O)Cc1ccn(C)n1)S(C)(=O)=O.
What is the InChIKey of 1-(1-methylpyrazol-3-yl)-3-methylsulfonylbutan-2-one?
The InChIKey is RCJOQWYNFMSCTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O3S/c1-7(15(3,13)14)9(12)6-8-4-5-11(2)10-8/h4-5,7H,6H2,1-3H3.
What are the key properties of 1-(1-methylpyrazol-3-yl)-3-methylsulfonylbutan-2-one?
1-(1-methylpyrazol-3-yl)-3-methylsulfonylbutan-2-one has a molecular weight of 230.29 g/mol, XLogP of -0.04, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methylpyrazol-3-yl)-3-methylsulfonylbutan-2-one is sourced from PubChem (CID 115793060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).