1-(4-chloro-1,3-dimethylpyrazol-5-yl)-4-cyclohexylbutan-2-one

C15H23ClN2O — CID 114979075

IUPAC1-(4-chloro-1,3-dimethylpyrazol-5-yl)-4-cyclohexylbutan-2-one
SMILESCc1nn(C)c(CC(=O)CCC2CCCCC2)c1Cl
InChIInChI=1S/C15H23ClN2O/c1-11-15(16)14(18(2)17-11)10-13(19)9-8-12-6-4-3-5-7-12/h12H,3-10H2,1-2H3
InChIKeyIYPXWASGWVOVFI-UHFFFAOYSA-N
MW282.81 g/mol
LogP3.85
Rot. Bonds5

About 1-(4-chloro-1,3-dimethylpyrazol-5-yl)-4-cyclohexylbutan-2-one

1-(4-chloro-1,3-dimethylpyrazol-5-yl)-4-cyclohexylbutan-2-one (PubChem CID 114979075) has the molecular formula C15H23ClN2O and a molecular weight of 282.81 g/mol. Its IUPAC name is 1-(4-chloro-1,3-dimethylpyrazol-5-yl)-4-cyclohexylbutan-2-one.

Molecular Properties

Compound Name1-(4-chloro-1,3-dimethylpyrazol-5-yl)-4-cyclohexylbutan-2-one
PubChem CID114979075
Molecular FormulaC15H23ClN2O
Molecular Weight282.81 g/mol
Exact Mass282.15
IUPAC Name1-(4-chloro-1,3-dimethylpyrazol-5-yl)-4-cyclohexylbutan-2-one
SMILESCc1nn(C)c(CC(=O)CCC2CCCCC2)c1Cl
InChIInChI=1S/C15H23ClN2O/c1-11-15(16)14(18(2)17-11)10-13(19)9-8-12-6-4-3-5-7-12/h12H,3-10H2,1-2H3
InChIKeyIYPXWASGWVOVFI-UHFFFAOYSA-N
XLogP3.85
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.81
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-4-cyclopentylbutan-2-one
CID 114980531
5-chloro-1-(4-chloro-1,3-dimethylpyrazol-5-yl)pentan-2-one
CID 66045871
1-(4-chloro-1,3-dimethylpyrazol-5-yl)-4-(dimethylamino)butan-2-one
CID 115345653
1-(4-chloro-1,3-dimethylpyrazol-5-yl)heptan-2-one
CID 114979229
1-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-4-piperidin-3-ylbutan-2-one
CID 116562409
1-(4-chloro-1,3-dimethylpyrazol-5-yl)-3-(oxolan-3-yl)propan-2-one
CID 103986084
2-(4-chloro-1,3-dimethylpyrazol-5-yl)-1-(thian-2-yl)ethanone
CID 80621835
4-amino-1-(4-chloro-1,3-dimethylpyrazol-5-yl)-4-methylpentan-2-one
CID 116581212
3-amino-1-(4-chloro-1,3-dimethylpyrazol-5-yl)-3-methylbutan-2-one
CID 116560270
2-(4-chloro-1,3-dimethylpyrazol-5-yl)-1-(2-methylcyclopentyl)ethanone
CID 107187121
1-(4-chloro-1,3-dimethylpyrazol-5-yl)-3-piperidin-4-yloxypropan-2-one
CID 116571176
2-(4-chloro-1,3-dimethylpyrazol-5-yl)-1-cyclooctylethanamine
CID 80603689

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-1,3-dimethylpyrazol-5-yl)-4-cyclohexylbutan-2-one?
The IUPAC name of 1-(4-chloro-1,3-dimethylpyrazol-5-yl)-4-cyclohexylbutan-2-one (CID 114979075) is 1-(4-chloro-1,3-dimethylpyrazol-5-yl)-4-cyclohexylbutan-2-one.
What is the SMILES notation for 1-(4-chloro-1,3-dimethylpyrazol-5-yl)-4-cyclohexylbutan-2-one?
The canonical SMILES for 1-(4-chloro-1,3-dimethylpyrazol-5-yl)-4-cyclohexylbutan-2-one is Cc1nn(C)c(CC(=O)CCC2CCCCC2)c1Cl.
What is the InChIKey of 1-(4-chloro-1,3-dimethylpyrazol-5-yl)-4-cyclohexylbutan-2-one?
The InChIKey is IYPXWASGWVOVFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23ClN2O/c1-11-15(16)14(18(2)17-11)10-13(19)9-8-12-6-4-3-5-7-12/h12H,3-10H2,1-2H3.
What are the key properties of 1-(4-chloro-1,3-dimethylpyrazol-5-yl)-4-cyclohexylbutan-2-one?
1-(4-chloro-1,3-dimethylpyrazol-5-yl)-4-cyclohexylbutan-2-one has a molecular weight of 282.81 g/mol, XLogP of 3.85, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-1,3-dimethylpyrazol-5-yl)-4-cyclohexylbutan-2-one is sourced from PubChem (CID 114979075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).