2-(1-butan-2-ylpyrazol-3-yl)-1-(cyclohepten-1-yl)ethanone

C16H24N2O — CID 103450477

IUPAC2-(1-butan-2-ylpyrazol-3-yl)-1-(cyclohepten-1-yl)ethanone
SMILESCCC(C)n1ccc(CC(=O)C2=CCCCCC2)n1
InChIInChI=1S/C16H24N2O/c1-3-13(2)18-11-10-15(17-18)12-16(19)14-8-6-4-5-7-9-14/h8,10-11,13H,3-7,9,12H2,1-2H3
InChIKeyVZAILDNDQFFQAK-UHFFFAOYSA-N
MW260.38 g/mol
LogP3.86
Rot. Bonds5

About 2-(1-butan-2-ylpyrazol-3-yl)-1-(cyclohepten-1-yl)ethanone

2-(1-butan-2-ylpyrazol-3-yl)-1-(cyclohepten-1-yl)ethanone (PubChem CID 103450477) has the molecular formula C16H24N2O and a molecular weight of 260.38 g/mol. Its IUPAC name is 2-(1-butan-2-ylpyrazol-3-yl)-1-(cyclohepten-1-yl)ethanone.

Molecular Properties

Compound Name2-(1-butan-2-ylpyrazol-3-yl)-1-(cyclohepten-1-yl)ethanone
PubChem CID103450477
Molecular FormulaC16H24N2O
Molecular Weight260.38 g/mol
Exact Mass260.19
IUPAC Name2-(1-butan-2-ylpyrazol-3-yl)-1-(cyclohepten-1-yl)ethanone
SMILESCCC(C)n1ccc(CC(=O)C2=CCCCCC2)n1
InChIInChI=1S/C16H24N2O/c1-3-13(2)18-11-10-15(17-18)12-16(19)14-8-6-4-5-7-9-14/h8,10-11,13H,3-7,9,12H2,1-2H3
InChIKeyVZAILDNDQFFQAK-UHFFFAOYSA-N
XLogP3.86
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.38
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(cyclohepten-1-yl)-2-(1-methylpyrazol-3-yl)ethanone
CID 103450602
1-(cyclohexen-1-yl)-3-methylpentan-1-one
CID 114874040
1-[4-(2-aminoethyl)phenyl]-2-(1-butan-2-ylpyrazol-3-yl)ethanone
CID 116577602
1-(3-bromothiophen-2-yl)-2-(1-butan-2-ylpyrazol-3-yl)ethanone
CID 114975574
1-(cyclohexen-1-yl)-3-(1-pentan-3-ylpyrazol-3-yl)propan-2-one
CID 116659647
2-butan-2-ylsulfanyl-1-(cycloocten-1-yl)ethanone
CID 106651882
1-(cyclohexen-1-yl)-2-(5-ethyl-2-pyridinyl)ethanone
CID 103449933
2-(1-butan-2-ylpyrazol-3-yl)-1-pyrimidin-4-ylethanone
CID 64783560
1-(3-bromophenyl)-2-(1-butan-2-ylpyrazol-3-yl)ethanone
CID 64783155
1-(azepan-2-yl)-2-(1-butan-2-ylpyrazol-3-yl)ethanone
CID 116582497
1-(1-butan-2-ylpyrazol-3-yl)-3-methylhexan-2-one
CID 114975559
1-(1-butan-2-ylpyrazol-3-yl)-3-(dimethylamino)propan-2-one
CID 79078118

Frequently Asked Questions

What is the IUPAC name of 2-(1-butan-2-ylpyrazol-3-yl)-1-(cyclohepten-1-yl)ethanone?
The IUPAC name of 2-(1-butan-2-ylpyrazol-3-yl)-1-(cyclohepten-1-yl)ethanone (CID 103450477) is 2-(1-butan-2-ylpyrazol-3-yl)-1-(cyclohepten-1-yl)ethanone.
What is the SMILES notation for 2-(1-butan-2-ylpyrazol-3-yl)-1-(cyclohepten-1-yl)ethanone?
The canonical SMILES for 2-(1-butan-2-ylpyrazol-3-yl)-1-(cyclohepten-1-yl)ethanone is CCC(C)n1ccc(CC(=O)C2=CCCCCC2)n1.
What is the InChIKey of 2-(1-butan-2-ylpyrazol-3-yl)-1-(cyclohepten-1-yl)ethanone?
The InChIKey is VZAILDNDQFFQAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O/c1-3-13(2)18-11-10-15(17-18)12-16(19)14-8-6-4-5-7-9-14/h8,10-11,13H,3-7,9,12H2,1-2H3.
What are the key properties of 2-(1-butan-2-ylpyrazol-3-yl)-1-(cyclohepten-1-yl)ethanone?
2-(1-butan-2-ylpyrazol-3-yl)-1-(cyclohepten-1-yl)ethanone has a molecular weight of 260.38 g/mol, XLogP of 3.86, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-butan-2-ylpyrazol-3-yl)-1-(cyclohepten-1-yl)ethanone is sourced from PubChem (CID 103450477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).