1-[5-(cyclohexen-1-ylmethyl)-3-phenyl-1H-pyrazol-4-yl]ethanone

C18H20N2O — CID 135064258

IUPAC1-[5-(cyclohexen-1-ylmethyl)-3-phenyl-1H-pyrazol-4-yl]ethanone
SMILESCC(=O)c1c(-c2ccccc2)n[nH]c1CC1=CCCCC1
InChIInChI=1S/C18H20N2O/c1-13(21)17-16(12-14-8-4-2-5-9-14)19-20-18(17)15-10-6-3-7-11-15/h3,6-8,10-11H,2,4-5,9,12H2,1H3,(H,19,20)
InChIKeySLRXBOUUQOYALA-UHFFFAOYSA-N
MW280.37 g/mol
LogP4.32
Rot. Bonds4

About 1-[5-(cyclohexen-1-ylmethyl)-3-phenyl-1H-pyrazol-4-yl]ethanone

1-[5-(cyclohexen-1-ylmethyl)-3-phenyl-1H-pyrazol-4-yl]ethanone (PubChem CID 135064258) has the molecular formula C18H20N2O and a molecular weight of 280.37 g/mol. Its IUPAC name is 1-[5-(cyclohexen-1-ylmethyl)-3-phenyl-1H-pyrazol-4-yl]ethanone.

Molecular Properties

Compound Name1-[5-(cyclohexen-1-ylmethyl)-3-phenyl-1H-pyrazol-4-yl]ethanone
PubChem CID135064258
Molecular FormulaC18H20N2O
Molecular Weight280.37 g/mol
Exact Mass280.16
IUPAC Name1-[5-(cyclohexen-1-ylmethyl)-3-phenyl-1H-pyrazol-4-yl]ethanone
SMILESCC(=O)c1c(-c2ccccc2)n[nH]c1CC1=CCCCC1
InChIInChI=1S/C18H20N2O/c1-13(21)17-16(12-14-8-4-2-5-9-14)19-20-18(17)15-10-6-3-7-11-15/h3,6-8,10-11H,2,4-5,9,12H2,1H3,(H,19,20)
InChIKeySLRXBOUUQOYALA-UHFFFAOYSA-N
XLogP4.32
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.37
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3-phenyl-1H-pyrazole-4-carbaldehyde
CID 291816
3-benzyl-6,6-dimethyl-1,5,6,7-tetrahydro-4H-indazol-4-one
CID 705460
5-Phenyl-1H-pyrazole-3-carbaldehyde
CID 575563
4-methyl-3-phenyl-1H-pyrazole-5-carbohydrazide
CID 3116416
3-(2-methylphenyl)-1H-pyrazole-5-carboxamide
CID 53017439
4-[(4,5,6,7-Tetrahydro-6,6-dimethyl-4-oxo-2H-indazol-3-yl)methyl]benzonitrile
CID 145966191
5-Phenyl-2H-pyrazole-3-carboxylic acid cyclohexylidene-hydrazide
CID 820056
6-(4-fluorophenyl)-3-methyl-1,5,6,7-tetrahydro-4H-indazol-4-one
CID 6472978
4-[[3-(4-fluorophenyl)phenyl]methyl]-5-methyl-1H-pyrazole-3-carboxamide
CID 71455283
3-(4-fluorophenyl)-6,6-dimethyl-5,7-dihydro-1H-indazol-4-one
CID 4080514
Ketone, 4-amino-5-phenyl-3-pyrazolyl phenyl
CID 13303395
Ketone, 4-amino-5-phenyl-3-pyrazolyl methyl
CID 13303397

Frequently Asked Questions

What is the IUPAC name of 1-[5-(cyclohexen-1-ylmethyl)-3-phenyl-1H-pyrazol-4-yl]ethanone?
The IUPAC name of 1-[5-(cyclohexen-1-ylmethyl)-3-phenyl-1H-pyrazol-4-yl]ethanone (CID 135064258) is 1-[5-(cyclohexen-1-ylmethyl)-3-phenyl-1H-pyrazol-4-yl]ethanone.
What is the SMILES notation for 1-[5-(cyclohexen-1-ylmethyl)-3-phenyl-1H-pyrazol-4-yl]ethanone?
The canonical SMILES for 1-[5-(cyclohexen-1-ylmethyl)-3-phenyl-1H-pyrazol-4-yl]ethanone is CC(=O)c1c(-c2ccccc2)n[nH]c1CC1=CCCCC1.
What is the InChIKey of 1-[5-(cyclohexen-1-ylmethyl)-3-phenyl-1H-pyrazol-4-yl]ethanone?
The InChIKey is SLRXBOUUQOYALA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O/c1-13(21)17-16(12-14-8-4-2-5-9-14)19-20-18(17)15-10-6-3-7-11-15/h3,6-8,10-11H,2,4-5,9,12H2,1H3,(H,19,20).
What are the key properties of 1-[5-(cyclohexen-1-ylmethyl)-3-phenyl-1H-pyrazol-4-yl]ethanone?
1-[5-(cyclohexen-1-ylmethyl)-3-phenyl-1H-pyrazol-4-yl]ethanone has a molecular weight of 280.37 g/mol, XLogP of 4.32, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(cyclohexen-1-ylmethyl)-3-phenyl-1H-pyrazol-4-yl]ethanone is sourced from PubChem (CID 135064258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).