1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-4-(1,3,5-trimethylpyrazol-4-yl)butan-2-one

C18H22N2O — CID 105112285

IUPAC1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-4-(1,3,5-trimethylpyrazol-4-yl)butan-2-one
SMILESCc1nn(C)c(C)c1CCC(=O)CC1Cc2ccccc21
InChIInChI=1S/C18H22N2O/c1-12-17(13(2)20(3)19-12)9-8-16(21)11-15-10-14-6-4-5-7-18(14)15/h4-7,15H,8-11H2,1-3H3
InChIKeyLTHOTYMPRFJTTR-UHFFFAOYSA-N
MW282.39 g/mol
LogP3.27
Rot. Bonds5

About 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-4-(1,3,5-trimethylpyrazol-4-yl)butan-2-one

1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-4-(1,3,5-trimethylpyrazol-4-yl)butan-2-one (PubChem CID 105112285) has the molecular formula C18H22N2O and a molecular weight of 282.39 g/mol. Its IUPAC name is 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-4-(1,3,5-trimethylpyrazol-4-yl)butan-2-one.

Molecular Properties

Compound Name1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-4-(1,3,5-trimethylpyrazol-4-yl)butan-2-one
PubChem CID105112285
Molecular FormulaC18H22N2O
Molecular Weight282.39 g/mol
Exact Mass282.17
IUPAC Name1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-4-(1,3,5-trimethylpyrazol-4-yl)butan-2-one
SMILESCc1nn(C)c(C)c1CCC(=O)CC1Cc2ccccc21
InChIInChI=1S/C18H22N2O/c1-12-17(13(2)20(3)19-12)9-8-16(21)11-15-10-14-6-4-5-7-18(14)15/h4-7,15H,8-11H2,1-3H3
InChIKeyLTHOTYMPRFJTTR-UHFFFAOYSA-N
XLogP3.27
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.39
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 5887205
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2-[3-(4-fluorophenyl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-2-yl]-6-methyl-4H-pyridin-3-one
CID 69845569
3-[5-(4-Fluorophenyl)-1,3-dimethylpyrazol-4-yl]-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one
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1-(5-Fluoro-1,3-dimethylpyrazol-4-yl)-2-[2-(4-methylpentan-2-yl)phenyl]ethanone
CID 149167244
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1-[4-(1,3,5-Trimethylpyrazol-4-yl)phenyl]ethanone
CID 54910730
1-(3,5-Dimethylpyrazol-1-yl)-4-methyl-3-phenylpentan-1-one
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1-(3,5-Dimethylpyrazol-1-yl)-3-phenylpentan-1-one
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Frequently Asked Questions

What is the IUPAC name of 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-4-(1,3,5-trimethylpyrazol-4-yl)butan-2-one?
The IUPAC name of 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-4-(1,3,5-trimethylpyrazol-4-yl)butan-2-one (CID 105112285) is 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-4-(1,3,5-trimethylpyrazol-4-yl)butan-2-one.
What is the SMILES notation for 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-4-(1,3,5-trimethylpyrazol-4-yl)butan-2-one?
The canonical SMILES for 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-4-(1,3,5-trimethylpyrazol-4-yl)butan-2-one is Cc1nn(C)c(C)c1CCC(=O)CC1Cc2ccccc21.
What is the InChIKey of 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-4-(1,3,5-trimethylpyrazol-4-yl)butan-2-one?
The InChIKey is LTHOTYMPRFJTTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O/c1-12-17(13(2)20(3)19-12)9-8-16(21)11-15-10-14-6-4-5-7-18(14)15/h4-7,15H,8-11H2,1-3H3.
What are the key properties of 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-4-(1,3,5-trimethylpyrazol-4-yl)butan-2-one?
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-4-(1,3,5-trimethylpyrazol-4-yl)butan-2-one has a molecular weight of 282.39 g/mol, XLogP of 3.27, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-4-(1,3,5-trimethylpyrazol-4-yl)butan-2-one is sourced from PubChem (CID 105112285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).