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

C19H19N3O2 — CID 3091016

IUPAC4-[(2,5-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino]-1,5-dimethyl-2-phenylpyrazol-3-one
SMILESCC1=C/C(=N\c2c(C)n(C)n(-c3ccccc3)c2=O)C(C)=CC1=O
InChIInChI=1S/C19H19N3O2/c1-12-11-17(23)13(2)10-16(12)20-18-14(3)21(4)22(19(18)24)15-8-6-5-7-9-15/h5-11H,1-4H3/b20-16+
InChIKeyUBIDTHVOXVZXTG-CAPFRKAQSA-N
MW321.38 g/mol
LogP3.03
Rot. Bonds2

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

4-[(2,5-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino]-1,5-dimethyl-2-phenylpyrazol-3-one (PubChem CID 3091016) has the molecular formula C19H19N3O2 and a molecular weight of 321.38 g/mol. Its IUPAC name is 4-[(2,5-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino]-1,5-dimethyl-2-phenylpyrazol-3-one.

Molecular Properties

Compound Name4-[(2,5-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino]-1,5-dimethyl-2-phenylpyrazol-3-one
PubChem CID3091016
Molecular FormulaC19H19N3O2
Molecular Weight321.38 g/mol
Exact Mass321.15
IUPAC Name4-[(2,5-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino]-1,5-dimethyl-2-phenylpyrazol-3-one
SMILESCC1=C/C(=N\c2c(C)n(C)n(-c3ccccc3)c2=O)C(C)=CC1=O
InChIInChI=1S/C19H19N3O2/c1-12-11-17(23)13(2)10-16(12)20-18-14(3)21(4)22(19(18)24)15-8-6-5-7-9-15/h5-11H,1-4H3/b20-16+
InChIKeyUBIDTHVOXVZXTG-CAPFRKAQSA-N
XLogP3.03
TPSA56.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.38
LogP ≤ 53.03
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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Related Compounds

4-[[5-(4-bromophenyl)-2-oxofuran-3-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one
CID 15502837
1,5-dimethyl-4-[[5-(4-methylphenyl)-3-oxofuran-2-ylidene]amino]-2-phenylpyrazol-3-one
CID 4988629
1,5-dimethyl-4-[(3-methyl-4-phenyl-1,3-thiazol-2-ylidene)amino]-2-phenylpyrazol-3-one
CID 1498144
2-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-1,3-diphenylguanidine
CID 2140220
4-(diethylaminodiazenyl)-1,5-dimethyl-2-phenylpyrazol-3-one
CID 785550
1,5-dimethyl-4-[(2-methylphenyl)methylideneamino]-2-phenylpyrazol-3-one
CID 4064247
4-[(2-fluorophenyl)methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one
CID 710097
4-[(2-bromophenyl)methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one
CID 1286562
1,5-dimethyl-2-phenyl-4-[1,2,2-tris(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)ethyl]pyrazol-3-one
CID 3366535
4-[(5,7-dimethyl-2-phenylchromen-4-ylidene)amino]-1,5-dimethyl-2-phenylpyrazol-3-one
CID 20997924
1,5-dimethyl-4-(naphthalen-1-ylmethylideneamino)-2-phenylpyrazol-3-one
CID 690763
1,5-dimethyl-4-[[4-methyl-3-(2-pyridin-2-ylethyl)-1,3-thiazol-2-ylidene]amino]-2-phenylpyrazol-3-one
CID 23821574

Frequently Asked Questions

What is the IUPAC name of 4-[(2,5-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino]-1,5-dimethyl-2-phenylpyrazol-3-one?
The IUPAC name of 4-[(2,5-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino]-1,5-dimethyl-2-phenylpyrazol-3-one (CID 3091016) is 4-[(2,5-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino]-1,5-dimethyl-2-phenylpyrazol-3-one.
What is the SMILES notation for 4-[(2,5-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino]-1,5-dimethyl-2-phenylpyrazol-3-one?
The canonical SMILES for 4-[(2,5-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino]-1,5-dimethyl-2-phenylpyrazol-3-one is CC1=C/C(=N\c2c(C)n(C)n(-c3ccccc3)c2=O)C(C)=CC1=O.
What is the InChIKey of 4-[(2,5-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino]-1,5-dimethyl-2-phenylpyrazol-3-one?
The InChIKey is UBIDTHVOXVZXTG-CAPFRKAQSA-N. The full InChI is InChI=1S/C19H19N3O2/c1-12-11-17(23)13(2)10-16(12)20-18-14(3)21(4)22(19(18)24)15-8-6-5-7-9-15/h5-11H,1-4H3/b20-16+.
What are the key properties of 4-[(2,5-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino]-1,5-dimethyl-2-phenylpyrazol-3-one?
4-[(2,5-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino]-1,5-dimethyl-2-phenylpyrazol-3-one has a molecular weight of 321.38 g/mol, XLogP of 3.03, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,5-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino]-1,5-dimethyl-2-phenylpyrazol-3-one is sourced from PubChem (CID 3091016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).