1-(4-chloro-1-methylpyrazol-5-yl)-2-methyl-2-methylsulfonylpropan-1-one

C9H13ClN2O3S — CID 115809135

IUPAC1-(4-chloro-1-methylpyrazol-5-yl)-2-methyl-2-methylsulfonylpropan-1-one
SMILESCn1ncc(Cl)c1C(=O)C(C)(C)S(C)(=O)=O
InChIInChI=1S/C9H13ClN2O3S/c1-9(2,16(4,14)15)8(13)7-6(10)5-11-12(7)3/h5H,1-4H3
InChIKeyMIHYTMPJZXWWEZ-UHFFFAOYSA-N
MW264.73 g/mol
LogP1.08
Rot. Bonds3

About 1-(4-chloro-1-methylpyrazol-5-yl)-2-methyl-2-methylsulfonylpropan-1-one

1-(4-chloro-1-methylpyrazol-5-yl)-2-methyl-2-methylsulfonylpropan-1-one (PubChem CID 115809135) has the molecular formula C9H13ClN2O3S and a molecular weight of 264.73 g/mol. Its IUPAC name is 1-(4-chloro-1-methylpyrazol-5-yl)-2-methyl-2-methylsulfonylpropan-1-one.

Molecular Properties

Compound Name1-(4-chloro-1-methylpyrazol-5-yl)-2-methyl-2-methylsulfonylpropan-1-one
PubChem CID115809135
Molecular FormulaC9H13ClN2O3S
Molecular Weight264.73 g/mol
Exact Mass264.03
IUPAC Name1-(4-chloro-1-methylpyrazol-5-yl)-2-methyl-2-methylsulfonylpropan-1-one
SMILESCn1ncc(Cl)c1C(=O)C(C)(C)S(C)(=O)=O
InChIInChI=1S/C9H13ClN2O3S/c1-9(2,16(4,14)15)8(13)7-6(10)5-11-12(7)3/h5H,1-4H3
InChIKeyMIHYTMPJZXWWEZ-UHFFFAOYSA-N
XLogP1.08
TPSA69.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.73
LogP ≤ 51.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4-chloro-1-methylpyrazol-5-yl)-2-methyl-2-(methylamino)propan-1-one
CID 114669032
1-(4-chloro-1-methylpyrazol-5-yl)-2-(ethylamino)-2-methylpropan-1-one
CID 114669017
4-chloro-1-methylpyrazole-5-carboxylic acid
CID 670823
2-amino-1-(4-chloro-1-methylpyrazol-5-yl)-2-cyclopropylpropan-1-one
CID 114668630
1-(5-bromo-3-methyltriazol-4-yl)-2-methyl-2-methylsulfonylpropan-1-one
CID 106464369
4-chloro-N,1-dimethylpyrazole-5-carboxamide
CID 17144538
1-(4-chloro-1-methylpyrazol-5-yl)-2-(methylamino)ethanone
CID 83829041
4-amino-1-(4-chloro-1-methylpyrazol-5-yl)-4-methylpentan-1-one
CID 114669269
1-(4-chloro-1-methylpyrazol-5-yl)-2,2-difluoroethanone
CID 114642247
(4-tert-butylcyclohexyl)-(4-chloro-1-methylpyrazol-5-yl)methanone
CID 114640751
1-(4-chloro-1-methylpyrazol-5-yl)-2-propoxyethanone
CID 114639642
(1-aminocyclopropyl)-(4-chloro-1-methylpyrazol-5-yl)methanone
CID 114669515

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-1-methylpyrazol-5-yl)-2-methyl-2-methylsulfonylpropan-1-one?
The IUPAC name of 1-(4-chloro-1-methylpyrazol-5-yl)-2-methyl-2-methylsulfonylpropan-1-one (CID 115809135) is 1-(4-chloro-1-methylpyrazol-5-yl)-2-methyl-2-methylsulfonylpropan-1-one.
What is the SMILES notation for 1-(4-chloro-1-methylpyrazol-5-yl)-2-methyl-2-methylsulfonylpropan-1-one?
The canonical SMILES for 1-(4-chloro-1-methylpyrazol-5-yl)-2-methyl-2-methylsulfonylpropan-1-one is Cn1ncc(Cl)c1C(=O)C(C)(C)S(C)(=O)=O.
What is the InChIKey of 1-(4-chloro-1-methylpyrazol-5-yl)-2-methyl-2-methylsulfonylpropan-1-one?
The InChIKey is MIHYTMPJZXWWEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13ClN2O3S/c1-9(2,16(4,14)15)8(13)7-6(10)5-11-12(7)3/h5H,1-4H3.
What are the key properties of 1-(4-chloro-1-methylpyrazol-5-yl)-2-methyl-2-methylsulfonylpropan-1-one?
1-(4-chloro-1-methylpyrazol-5-yl)-2-methyl-2-methylsulfonylpropan-1-one has a molecular weight of 264.73 g/mol, XLogP of 1.08, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-1-methylpyrazol-5-yl)-2-methyl-2-methylsulfonylpropan-1-one is sourced from PubChem (CID 115809135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).