1-(1-cyclohexylpyrazol-3-yl)-4,5,5-trimethylhexan-2-one

C18H30N2O — CID 114975039

IUPAC1-(1-cyclohexylpyrazol-3-yl)-4,5,5-trimethylhexan-2-one
SMILESCC(CC(=O)Cc1ccn(C2CCCCC2)n1)C(C)(C)C
InChIInChI=1S/C18H30N2O/c1-14(18(2,3)4)12-17(21)13-15-10-11-20(19-15)16-8-6-5-7-9-16/h10-11,14,16H,5-9,12-13H2,1-4H3
InChIKeyLAIHPEVOJVABNF-UHFFFAOYSA-N
MW290.45 g/mol
LogP4.57
Rot. Bonds5

About 1-(1-cyclohexylpyrazol-3-yl)-4,5,5-trimethylhexan-2-one

1-(1-cyclohexylpyrazol-3-yl)-4,5,5-trimethylhexan-2-one (PubChem CID 114975039) has the molecular formula C18H30N2O and a molecular weight of 290.45 g/mol. Its IUPAC name is 1-(1-cyclohexylpyrazol-3-yl)-4,5,5-trimethylhexan-2-one.

Molecular Properties

Compound Name1-(1-cyclohexylpyrazol-3-yl)-4,5,5-trimethylhexan-2-one
PubChem CID114975039
Molecular FormulaC18H30N2O
Molecular Weight290.45 g/mol
Exact Mass290.24
IUPAC Name1-(1-cyclohexylpyrazol-3-yl)-4,5,5-trimethylhexan-2-one
SMILESCC(CC(=O)Cc1ccn(C2CCCCC2)n1)C(C)(C)C
InChIInChI=1S/C18H30N2O/c1-14(18(2,3)4)12-17(21)13-15-10-11-20(19-15)16-8-6-5-7-9-16/h10-11,14,16H,5-9,12-13H2,1-4H3
InChIKeyLAIHPEVOJVABNF-UHFFFAOYSA-N
XLogP4.57
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.45
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-amino-1-(1-cyclopentylpyrazol-3-yl)pentan-2-one
CID 116556039
1-(1-cyclohexylpyrazol-3-yl)butan-2-one
CID 64784110
1-(tert-butylamino)-3-(1-cyclopentylpyrazol-3-yl)propan-2-one
CID 116589010
1-(1-cyclopentylpyrazol-3-yl)-3-methylsulfanylpropan-2-one
CID 64784318
1-(1-cyclohexylpyrazol-3-yl)hexan-2-one
CID 79405981
1-(1-cyclohexylpyrazol-3-yl)-2,3-dimethylpentan-2-ol
CID 64784256
1-(1-cyclopentylpyrazol-3-yl)-5,5,5-trifluoropentan-2-one
CID 79952722
1-(1-cyclopentylpyrazol-3-yl)-4-(dimethylamino)butan-2-one
CID 113291145
1-(1-cyclopentylpyrazol-3-yl)-3-methoxy-3-methylbutan-2-one
CID 79197509
4-(1-cyclohexylpyrazol-3-yl)-3-methylbutan-2-one
CID 64784583
2-(1-cyclopentylpyrazol-3-yl)-1-(2,2,3,3-tetramethylcyclopropyl)ethanone
CID 114977358
3-amino-1-(1-cyclohexylpyrazol-3-yl)-3-ethylpentan-2-one
CID 116592808

Frequently Asked Questions

What is the IUPAC name of 1-(1-cyclohexylpyrazol-3-yl)-4,5,5-trimethylhexan-2-one?
The IUPAC name of 1-(1-cyclohexylpyrazol-3-yl)-4,5,5-trimethylhexan-2-one (CID 114975039) is 1-(1-cyclohexylpyrazol-3-yl)-4,5,5-trimethylhexan-2-one.
What is the SMILES notation for 1-(1-cyclohexylpyrazol-3-yl)-4,5,5-trimethylhexan-2-one?
The canonical SMILES for 1-(1-cyclohexylpyrazol-3-yl)-4,5,5-trimethylhexan-2-one is CC(CC(=O)Cc1ccn(C2CCCCC2)n1)C(C)(C)C.
What is the InChIKey of 1-(1-cyclohexylpyrazol-3-yl)-4,5,5-trimethylhexan-2-one?
The InChIKey is LAIHPEVOJVABNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N2O/c1-14(18(2,3)4)12-17(21)13-15-10-11-20(19-15)16-8-6-5-7-9-16/h10-11,14,16H,5-9,12-13H2,1-4H3.
What are the key properties of 1-(1-cyclohexylpyrazol-3-yl)-4,5,5-trimethylhexan-2-one?
1-(1-cyclohexylpyrazol-3-yl)-4,5,5-trimethylhexan-2-one has a molecular weight of 290.45 g/mol, XLogP of 4.57, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-cyclohexylpyrazol-3-yl)-4,5,5-trimethylhexan-2-one is sourced from PubChem (CID 114975039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).