5-methyl-2-phenyl-4-[(3-phenyl-2,1-benzoxazol-5-yl)methylidene]pyrazol-3-one

C24H17N3O2 — CID 4709583

IUPAC5-methyl-2-phenyl-4-[(3-phenyl-2,1-benzoxazol-5-yl)methylidene]pyrazol-3-one
SMILESCC1=NN(c2ccccc2)C(=O)C1=Cc1ccc2noc(-c3ccccc3)c2c1
InChIInChI=1S/C24H17N3O2/c1-16-20(24(28)27(25-16)19-10-6-3-7-11-19)14-17-12-13-22-21(15-17)23(29-26-22)18-8-4-2-5-9-18/h2-15H,1H3
InChIKeyQYSWWQXBUSQGCX-UHFFFAOYSA-N
MW379.42 g/mol
LogP5.30
Rot. Bonds3

About 5-methyl-2-phenyl-4-[(3-phenyl-2,1-benzoxazol-5-yl)methylidene]pyrazol-3-one

5-methyl-2-phenyl-4-[(3-phenyl-2,1-benzoxazol-5-yl)methylidene]pyrazol-3-one (PubChem CID 4709583) has the molecular formula C24H17N3O2 and a molecular weight of 379.42 g/mol. Its IUPAC name is 5-methyl-2-phenyl-4-[(3-phenyl-2,1-benzoxazol-5-yl)methylidene]pyrazol-3-one.

Molecular Properties

Compound Name5-methyl-2-phenyl-4-[(3-phenyl-2,1-benzoxazol-5-yl)methylidene]pyrazol-3-one
PubChem CID4709583
Molecular FormulaC24H17N3O2
Molecular Weight379.42 g/mol
Exact Mass379.13
IUPAC Name5-methyl-2-phenyl-4-[(3-phenyl-2,1-benzoxazol-5-yl)methylidene]pyrazol-3-one
SMILESCC1=NN(c2ccccc2)C(=O)C1=Cc1ccc2noc(-c3ccccc3)c2c1
InChIInChI=1S/C24H17N3O2/c1-16-20(24(28)27(25-16)19-10-6-3-7-11-19)14-17-12-13-22-21(15-17)23(29-26-22)18-8-4-2-5-9-18/h2-15H,1H3
InChIKeyQYSWWQXBUSQGCX-UHFFFAOYSA-N
XLogP5.30
TPSA58.70 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.42
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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Related Compounds

(4E)-4-[(4-fluorophenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 6537766
4-[(3-chlorophenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 132892700
3-[(Z)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]benzoic acid
CID 5395422
3-[(E)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]benzoic acid
CID 6537397
(4E)-4-[(3-iodophenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 6533659
(4E)-5-methyl-2-phenyl-4-[(2,4,6-trimethylphenyl)methylidene]pyrazol-3-one
CID 94844047
(5Z)-3-(4-methylphenyl)-5-[(3-phenyl-2,1-benzoxazol-5-yl)methylidene]-4-sulfanylidene-1,3-thiazolidin-2-one
CID 18807082
4-[(4-hydroxy-3,5-dimethylphenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 3580926
(4E)-4-[(4-ethylphenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 692965
4-benzylidene-5-methyl-2-(3-methylphenyl)pyrazol-3-one
CID 171480666
(4E)-5-methyl-2-(4-methylphenyl)-4-[(4-methylphenyl)methylidene]pyrazol-3-one
CID 913688
4-[(Z)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]benzoate
CID 7369363

Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-phenyl-4-[(3-phenyl-2,1-benzoxazol-5-yl)methylidene]pyrazol-3-one?
The IUPAC name of 5-methyl-2-phenyl-4-[(3-phenyl-2,1-benzoxazol-5-yl)methylidene]pyrazol-3-one (CID 4709583) is 5-methyl-2-phenyl-4-[(3-phenyl-2,1-benzoxazol-5-yl)methylidene]pyrazol-3-one.
What is the SMILES notation for 5-methyl-2-phenyl-4-[(3-phenyl-2,1-benzoxazol-5-yl)methylidene]pyrazol-3-one?
The canonical SMILES for 5-methyl-2-phenyl-4-[(3-phenyl-2,1-benzoxazol-5-yl)methylidene]pyrazol-3-one is CC1=NN(c2ccccc2)C(=O)C1=Cc1ccc2noc(-c3ccccc3)c2c1.
What is the InChIKey of 5-methyl-2-phenyl-4-[(3-phenyl-2,1-benzoxazol-5-yl)methylidene]pyrazol-3-one?
The InChIKey is QYSWWQXBUSQGCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17N3O2/c1-16-20(24(28)27(25-16)19-10-6-3-7-11-19)14-17-12-13-22-21(15-17)23(29-26-22)18-8-4-2-5-9-18/h2-15H,1H3.
What are the key properties of 5-methyl-2-phenyl-4-[(3-phenyl-2,1-benzoxazol-5-yl)methylidene]pyrazol-3-one?
5-methyl-2-phenyl-4-[(3-phenyl-2,1-benzoxazol-5-yl)methylidene]pyrazol-3-one has a molecular weight of 379.42 g/mol, XLogP of 5.30, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-phenyl-4-[(3-phenyl-2,1-benzoxazol-5-yl)methylidene]pyrazol-3-one is sourced from PubChem (CID 4709583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).