4-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)-5-methyl-2-(2-methylphenyl)pyrazol-3-one

C25H30N2O2 — CID 18444176

IUPAC4-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)-5-methyl-2-(2-methylphenyl)pyrazol-3-one
SMILESCC1=NN(c2ccccc2C)C(=O)C1=C1C=C(C(C)(C)C)C(=O)C(C(C)(C)C)=C1
InChIInChI=1S/C25H30N2O2/c1-15-11-9-10-12-20(15)27-23(29)21(16(2)26-27)17-13-18(24(3,4)5)22(28)19(14-17)25(6,7)8/h9-14H,1-8H3
InChIKeyFLINSJCXAFRTMI-UHFFFAOYSA-N
MW390.53 g/mol
LogP5.54
Rot. Bonds1

About 4-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)-5-methyl-2-(2-methylphenyl)pyrazol-3-one

4-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)-5-methyl-2-(2-methylphenyl)pyrazol-3-one (PubChem CID 18444176) has the molecular formula C25H30N2O2 and a molecular weight of 390.53 g/mol. Its IUPAC name is 4-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)-5-methyl-2-(2-methylphenyl)pyrazol-3-one.

Molecular Properties

Compound Name4-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)-5-methyl-2-(2-methylphenyl)pyrazol-3-one
PubChem CID18444176
Molecular FormulaC25H30N2O2
Molecular Weight390.53 g/mol
Exact Mass390.23
IUPAC Name4-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)-5-methyl-2-(2-methylphenyl)pyrazol-3-one
SMILESCC1=NN(c2ccccc2C)C(=O)C1=C1C=C(C(C)(C)C)C(=O)C(C(C)(C)C)=C1
InChIInChI=1S/C25H30N2O2/c1-15-11-9-10-12-20(15)27-23(29)21(16(2)26-27)17-13-18(24(3,4)5)22(28)19(14-17)25(6,7)8/h9-14H,1-8H3
InChIKeyFLINSJCXAFRTMI-UHFFFAOYSA-N
XLogP5.54
TPSA49.74 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.53
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_A(201)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)-5-methyl-2-(2-methylphenyl)pyrazol-3-one?
The IUPAC name of 4-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)-5-methyl-2-(2-methylphenyl)pyrazol-3-one (CID 18444176) is 4-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)-5-methyl-2-(2-methylphenyl)pyrazol-3-one.
What is the SMILES notation for 4-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)-5-methyl-2-(2-methylphenyl)pyrazol-3-one?
The canonical SMILES for 4-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)-5-methyl-2-(2-methylphenyl)pyrazol-3-one is CC1=NN(c2ccccc2C)C(=O)C1=C1C=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-ylidene)-5-methyl-2-(2-methylphenyl)pyrazol-3-one?
The InChIKey is FLINSJCXAFRTMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O2/c1-15-11-9-10-12-20(15)27-23(29)21(16(2)26-27)17-13-18(24(3,4)5)22(28)19(14-17)25(6,7)8/h9-14H,1-8H3.
What are the key properties of 4-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)-5-methyl-2-(2-methylphenyl)pyrazol-3-one?
4-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)-5-methyl-2-(2-methylphenyl)pyrazol-3-one has a molecular weight of 390.53 g/mol, XLogP of 5.54, 1 rotatable bonds, 0 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-ylidene)-5-methyl-2-(2-methylphenyl)pyrazol-3-one is sourced from PubChem (CID 18444176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).