5-butyl-4-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)-2-phenylpyrazol-3-one

C27H34N2O2 — CID 58823447

IUPAC5-butyl-4-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)-2-phenylpyrazol-3-one
SMILESCCCCC1=NN(c2ccccc2)C(=O)C1=C1C=C(C(C)(C)C)C(=O)C(C(C)(C)C)=C1
InChIInChI=1S/C27H34N2O2/c1-8-9-15-22-23(25(31)29(28-22)19-13-11-10-12-14-19)18-16-20(26(2,3)4)24(30)21(17-18)27(5,6)7/h10-14,16-17H,8-9,15H2,1-7H3
InChIKeyHWFIDFGUSUBLAC-UHFFFAOYSA-N
MW418.58 g/mol
LogP6.40
Rot. Bonds4

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

5-butyl-4-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)-2-phenylpyrazol-3-one (PubChem CID 58823447) has the molecular formula C27H34N2O2 and a molecular weight of 418.58 g/mol. Its IUPAC name is 5-butyl-4-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)-2-phenylpyrazol-3-one.

Molecular Properties

Compound Name5-butyl-4-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)-2-phenylpyrazol-3-one
PubChem CID58823447
Molecular FormulaC27H34N2O2
Molecular Weight418.58 g/mol
Exact Mass418.26
IUPAC Name5-butyl-4-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)-2-phenylpyrazol-3-one
SMILESCCCCC1=NN(c2ccccc2)C(=O)C1=C1C=C(C(C)(C)C)C(=O)C(C(C)(C)C)=C1
InChIInChI=1S/C27H34N2O2/c1-8-9-15-22-23(25(31)29(28-22)19-13-11-10-12-14-19)18-16-20(26(2,3)4)24(30)21(17-18)27(5,6)7/h10-14,16-17H,8-9,15H2,1-7H3
InChIKeyHWFIDFGUSUBLAC-UHFFFAOYSA-N
XLogP6.40
TPSA49.74 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.58
LogP ≤ 56.40
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 5-butyl-4-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)-2-phenylpyrazol-3-one?
The IUPAC name of 5-butyl-4-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)-2-phenylpyrazol-3-one (CID 58823447) is 5-butyl-4-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)-2-phenylpyrazol-3-one.
What is the SMILES notation for 5-butyl-4-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)-2-phenylpyrazol-3-one?
The canonical SMILES for 5-butyl-4-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)-2-phenylpyrazol-3-one is CCCCC1=NN(c2ccccc2)C(=O)C1=C1C=C(C(C)(C)C)C(=O)C(C(C)(C)C)=C1.
What is the InChIKey of 5-butyl-4-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)-2-phenylpyrazol-3-one?
The InChIKey is HWFIDFGUSUBLAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N2O2/c1-8-9-15-22-23(25(31)29(28-22)19-13-11-10-12-14-19)18-16-20(26(2,3)4)24(30)21(17-18)27(5,6)7/h10-14,16-17H,8-9,15H2,1-7H3.
What are the key properties of 5-butyl-4-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)-2-phenylpyrazol-3-one?
5-butyl-4-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)-2-phenylpyrazol-3-one has a molecular weight of 418.58 g/mol, XLogP of 6.40, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butyl-4-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)-2-phenylpyrazol-3-one is sourced from PubChem (CID 58823447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).