4-[[3,5-di(butan-2-yl)-4-oxocyclohexa-2,5-dien-1-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one

C25H31N3O2 — CID 2817532

IUPAC4-[[3,5-di(butan-2-yl)-4-oxocyclohexa-2,5-dien-1-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one
SMILESCCC(C)C1=CC(=Nc2c(C)n(C)n(-c3ccccc3)c2=O)C=C(C(C)CC)C1=O
InChIInChI=1S/C25H31N3O2/c1-7-16(3)21-14-19(15-22(24(21)29)17(4)8-2)26-23-18(5)27(6)28(25(23)30)20-12-10-9-11-13-20/h9-17H,7-8H2,1-6H3
InChIKeyIBKCFAGOOSRAMP-UHFFFAOYSA-N
MW405.54 g/mol
LogP5.08
Rot. Bonds6

About 4-[[3,5-di(butan-2-yl)-4-oxocyclohexa-2,5-dien-1-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one

4-[[3,5-di(butan-2-yl)-4-oxocyclohexa-2,5-dien-1-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one (PubChem CID 2817532) has the molecular formula C25H31N3O2 and a molecular weight of 405.54 g/mol. Its IUPAC name is 4-[[3,5-di(butan-2-yl)-4-oxocyclohexa-2,5-dien-1-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one.

Molecular Properties

Compound Name4-[[3,5-di(butan-2-yl)-4-oxocyclohexa-2,5-dien-1-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one
PubChem CID2817532
Molecular FormulaC25H31N3O2
Molecular Weight405.54 g/mol
Exact Mass405.24
IUPAC Name4-[[3,5-di(butan-2-yl)-4-oxocyclohexa-2,5-dien-1-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one
SMILESCCC(C)C1=CC(=Nc2c(C)n(C)n(-c3ccccc3)c2=O)C=C(C(C)CC)C1=O
InChIInChI=1S/C25H31N3O2/c1-7-16(3)21-14-19(15-22(24(21)29)17(4)8-2)26-23-18(5)27(6)28(25(23)30)20-12-10-9-11-13-20/h9-17H,7-8H2,1-6H3
InChIKeyIBKCFAGOOSRAMP-UHFFFAOYSA-N
XLogP5.08
TPSA56.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.54
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[3,5-di(butan-2-yl)-4-oxocyclohexa-2,5-dien-1-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one?
The IUPAC name of 4-[[3,5-di(butan-2-yl)-4-oxocyclohexa-2,5-dien-1-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one (CID 2817532) is 4-[[3,5-di(butan-2-yl)-4-oxocyclohexa-2,5-dien-1-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one.
What is the SMILES notation for 4-[[3,5-di(butan-2-yl)-4-oxocyclohexa-2,5-dien-1-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one?
The canonical SMILES for 4-[[3,5-di(butan-2-yl)-4-oxocyclohexa-2,5-dien-1-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one is CCC(C)C1=CC(=Nc2c(C)n(C)n(-c3ccccc3)c2=O)C=C(C(C)CC)C1=O.
What is the InChIKey of 4-[[3,5-di(butan-2-yl)-4-oxocyclohexa-2,5-dien-1-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one?
The InChIKey is IBKCFAGOOSRAMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O2/c1-7-16(3)21-14-19(15-22(24(21)29)17(4)8-2)26-23-18(5)27(6)28(25(23)30)20-12-10-9-11-13-20/h9-17H,7-8H2,1-6H3.
What are the key properties of 4-[[3,5-di(butan-2-yl)-4-oxocyclohexa-2,5-dien-1-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one?
4-[[3,5-di(butan-2-yl)-4-oxocyclohexa-2,5-dien-1-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one has a molecular weight of 405.54 g/mol, XLogP of 5.08, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3,5-di(butan-2-yl)-4-oxocyclohexa-2,5-dien-1-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one is sourced from PubChem (CID 2817532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).