4-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-yl)-5-methyl-2-phenyl-1H-pyrazol-3-one

C24H30N2O2 — CID 123534683

IUPAC4-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-yl)-5-methyl-2-phenyl-1H-pyrazol-3-one
SMILESCc1[nH]n(-c2ccccc2)c(=O)c1C1C=C(C(C)(C)C)C(=O)C(C(C)(C)C)=C1
InChIInChI=1S/C24H30N2O2/c1-15-20(22(28)26(25-15)17-11-9-8-10-12-17)16-13-18(23(2,3)4)21(27)19(14-16)24(5,6)7/h8-14,16,25H,1-7H3
InChIKeyGOVBCXKTHDHIRM-UHFFFAOYSA-N
MW378.52 g/mol
LogP5.09
Rot. Bonds2

About 4-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-yl)-5-methyl-2-phenyl-1H-pyrazol-3-one

4-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-yl)-5-methyl-2-phenyl-1H-pyrazol-3-one (PubChem CID 123534683) has the molecular formula C24H30N2O2 and a molecular weight of 378.52 g/mol. Its IUPAC name is 4-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-yl)-5-methyl-2-phenyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name4-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-yl)-5-methyl-2-phenyl-1H-pyrazol-3-one
PubChem CID123534683
Molecular FormulaC24H30N2O2
Molecular Weight378.52 g/mol
Exact Mass378.23
IUPAC Name4-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-yl)-5-methyl-2-phenyl-1H-pyrazol-3-one
SMILESCc1[nH]n(-c2ccccc2)c(=O)c1C1C=C(C(C)(C)C)C(=O)C(C(C)(C)C)=C1
InChIInChI=1S/C24H30N2O2/c1-15-20(22(28)26(25-15)17-11-9-8-10-12-17)16-13-18(23(2,3)4)21(27)19(14-16)24(5,6)7/h8-14,16,25H,1-7H3
InChIKeyGOVBCXKTHDHIRM-UHFFFAOYSA-N
XLogP5.09
TPSA54.86 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.52
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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5-methyl-4-[1-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)ethyl]-2-phenyl-1H-pyrazol-3-one
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2-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-2-sulfopropanoic acid
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5-methyl-2-phenyl-4-(2-sulfanylethyl)-1H-pyrazol-3-one
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3-cyclohexyl-2-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-1,2-dihydroquinazolin-4-one
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Frequently Asked Questions

What is the IUPAC name of 4-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-yl)-5-methyl-2-phenyl-1H-pyrazol-3-one?
The IUPAC name of 4-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-yl)-5-methyl-2-phenyl-1H-pyrazol-3-one (CID 123534683) is 4-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-yl)-5-methyl-2-phenyl-1H-pyrazol-3-one.
What is the SMILES notation for 4-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-yl)-5-methyl-2-phenyl-1H-pyrazol-3-one?
The canonical SMILES for 4-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-yl)-5-methyl-2-phenyl-1H-pyrazol-3-one is Cc1[nH]n(-c2ccccc2)c(=O)c1C1C=C(C(C)(C)C)C(=O)C(C(C)(C)C)=C1.
What is the InChIKey of 4-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-yl)-5-methyl-2-phenyl-1H-pyrazol-3-one?
The InChIKey is GOVBCXKTHDHIRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N2O2/c1-15-20(22(28)26(25-15)17-11-9-8-10-12-17)16-13-18(23(2,3)4)21(27)19(14-16)24(5,6)7/h8-14,16,25H,1-7H3.
What are the key properties of 4-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-yl)-5-methyl-2-phenyl-1H-pyrazol-3-one?
4-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-yl)-5-methyl-2-phenyl-1H-pyrazol-3-one has a molecular weight of 378.52 g/mol, XLogP of 5.09, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-yl)-5-methyl-2-phenyl-1H-pyrazol-3-one is sourced from PubChem (CID 123534683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).