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

C21H17N3O2 — CID 752424

IUPAC1,5-dimethyl-4-[(4-oxonaphthalen-1-ylidene)amino]-2-phenylpyrazol-3-one
SMILESCc1c(/N=C2\C=CC(=O)c3ccccc32)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C21H17N3O2/c1-14-20(21(26)24(23(14)2)15-8-4-3-5-9-15)22-18-12-13-19(25)17-11-7-6-10-16(17)18/h3-13H,1-2H3/b22-18+
InChIKeyBPCUUELBULRONU-RELWKKBWSA-N
MW343.39 g/mol
LogP3.36
Rot. Bonds2

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

1,5-dimethyl-4-[(4-oxonaphthalen-1-ylidene)amino]-2-phenylpyrazol-3-one (PubChem CID 752424) has the molecular formula C21H17N3O2 and a molecular weight of 343.39 g/mol. Its IUPAC name is 1,5-dimethyl-4-[(4-oxonaphthalen-1-ylidene)amino]-2-phenylpyrazol-3-one.

Molecular Properties

Compound Name1,5-dimethyl-4-[(4-oxonaphthalen-1-ylidene)amino]-2-phenylpyrazol-3-one
PubChem CID752424
Molecular FormulaC21H17N3O2
Molecular Weight343.39 g/mol
Exact Mass343.13
IUPAC Name1,5-dimethyl-4-[(4-oxonaphthalen-1-ylidene)amino]-2-phenylpyrazol-3-one
SMILESCc1c(/N=C2\C=CC(=O)c3ccccc32)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C21H17N3O2/c1-14-20(21(26)24(23(14)2)15-8-4-3-5-9-15)22-18-12-13-19(25)17-11-7-6-10-16(17)18/h3-13H,1-2H3/b22-18+
InChIKeyBPCUUELBULRONU-RELWKKBWSA-N
XLogP3.36
TPSA56.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.39
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Indophenol blue
CID 67235
1(2H)-Phthalazinone, 2,4-diphenyl-
CID 676336
N-(4-fluorophenyl)-2-(4-methyl-1-oxophthalazin-2-yl)acetamide
CID 709340
4-Methyl-2-[3-(trifluoromethyl)phenyl]phthalazin-1-one
CID 890123
4-Methyl-2-phenyl-2H-phthalazin-1-one
CID 245552
2-(3-methyl-4-oxo-3,4-dihydrophthalazin-1-yl)-N-(4-methylphenyl)acetamide
CID 600118
Antipyrine, 4-benzamido-
CID 21924
4-((4-(Diethylamino)phenyl)imino)-N-methyl-1-oxo-1,4-dihydronaphthalene-2-carboxamide
CID 13931131
4-{[3,5-bis(butan-2-yl)-4-oxocyclohexa-2,5-dien-1-ylidene]amino}-1,5-dimethyl-2-phenyl-2,3-dihydro-1H-pyrazol-3-one
CID 2817532
N-(2,4-dimethylphenyl)-2-(4-methyl-1-oxophthalazin-2(1H)-yl)acetamide
CID 648380
2-(4-Methyl-1-oxo-1H-phthalazin-2-yl)-N-o-tolyl-acetamide
CID 745849
N,N-diethyl-4-[[2-(4-methyl-1-oxophthalazin-2-yl)acetyl]amino]benzamide
CID 1306519

Frequently Asked Questions

What is the IUPAC name of 1,5-dimethyl-4-[(4-oxonaphthalen-1-ylidene)amino]-2-phenylpyrazol-3-one?
The IUPAC name of 1,5-dimethyl-4-[(4-oxonaphthalen-1-ylidene)amino]-2-phenylpyrazol-3-one (CID 752424) is 1,5-dimethyl-4-[(4-oxonaphthalen-1-ylidene)amino]-2-phenylpyrazol-3-one.
What is the SMILES notation for 1,5-dimethyl-4-[(4-oxonaphthalen-1-ylidene)amino]-2-phenylpyrazol-3-one?
The canonical SMILES for 1,5-dimethyl-4-[(4-oxonaphthalen-1-ylidene)amino]-2-phenylpyrazol-3-one is Cc1c(/N=C2\C=CC(=O)c3ccccc32)c(=O)n(-c2ccccc2)n1C.
What is the InChIKey of 1,5-dimethyl-4-[(4-oxonaphthalen-1-ylidene)amino]-2-phenylpyrazol-3-one?
The InChIKey is BPCUUELBULRONU-RELWKKBWSA-N. The full InChI is InChI=1S/C21H17N3O2/c1-14-20(21(26)24(23(14)2)15-8-4-3-5-9-15)22-18-12-13-19(25)17-11-7-6-10-16(17)18/h3-13H,1-2H3/b22-18+.
What are the key properties of 1,5-dimethyl-4-[(4-oxonaphthalen-1-ylidene)amino]-2-phenylpyrazol-3-one?
1,5-dimethyl-4-[(4-oxonaphthalen-1-ylidene)amino]-2-phenylpyrazol-3-one has a molecular weight of 343.39 g/mol, XLogP of 3.36, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-dimethyl-4-[(4-oxonaphthalen-1-ylidene)amino]-2-phenylpyrazol-3-one is sourced from PubChem (CID 752424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).