(4E)-4-[(2-methylpyrazol-3-yl)methylidene]-2,5-diphenylpyrazol-3-one

C20H16N4O — CID 19580484

IUPAC(4E)-4-[(2-methylpyrazol-3-yl)methylidene]-2,5-diphenylpyrazol-3-one
SMILESCn1nccc1/C=C1/C(=O)N(c2ccccc2)N=C1c1ccccc1
InChIInChI=1S/C20H16N4O/c1-23-17(12-13-21-23)14-18-19(15-8-4-2-5-9-15)22-24(20(18)25)16-10-6-3-7-11-16/h2-14H,1H3/b18-14+
InChIKeyRXXOHVZAJWXITD-NBVRZTHBSA-N
MW328.38 g/mol
LogP3.25
Rot. Bonds3

About (4E)-4-[(2-methylpyrazol-3-yl)methylidene]-2,5-diphenylpyrazol-3-one

(4E)-4-[(2-methylpyrazol-3-yl)methylidene]-2,5-diphenylpyrazol-3-one (PubChem CID 19580484) has the molecular formula C20H16N4O and a molecular weight of 328.38 g/mol. Its IUPAC name is (4E)-4-[(2-methylpyrazol-3-yl)methylidene]-2,5-diphenylpyrazol-3-one.

Molecular Properties

Compound Name(4E)-4-[(2-methylpyrazol-3-yl)methylidene]-2,5-diphenylpyrazol-3-one
PubChem CID19580484
Molecular FormulaC20H16N4O
Molecular Weight328.38 g/mol
Exact Mass328.13
IUPAC Name(4E)-4-[(2-methylpyrazol-3-yl)methylidene]-2,5-diphenylpyrazol-3-one
SMILESCn1nccc1/C=C1/C(=O)N(c2ccccc2)N=C1c1ccccc1
InChIInChI=1S/C20H16N4O/c1-23-17(12-13-21-23)14-18-19(15-8-4-2-5-9-15)22-24(20(18)25)16-10-6-3-7-11-16/h2-14H,1H3/b18-14+
InChIKeyRXXOHVZAJWXITD-NBVRZTHBSA-N
XLogP3.25
TPSA50.49 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.38
LogP ≤ 53.25
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-[(1-methylpyrazol-3-yl)methylidene]-2,5-diphenylpyrazol-3-one
CID 19580440
4-[(1,3-dimethylpyrazol-4-yl)methylidene]-2,5-diphenylpyrazol-3-one
CID 4774218
4-[(4-bromophenyl)methylidene]-2,5-diphenylpyrazol-3-one
CID 4190121
2-(4-bromophenyl)-4-[(4-bromophenyl)methylidene]-5-phenylpyrazol-3-one
CID 2854215
(4Z)-4-(1,3-benzodioxol-5-ylmethylidene)-2,5-diphenylpyrazol-3-one
CID 5340951
(4Z)-4-benzylidene-2-(4-bromophenyl)-5-phenylpyrazol-3-one
CID 122210857
4-[(Z)-[1-(4-tert-butylphenyl)-5-oxo-3-phenylpyrazol-4-ylidene]methyl]benzoic acid
CID 52943505
4-[5-[(Z)-(5-oxo-1,3-diphenylpyrazol-4-ylidene)methyl]furan-2-yl]benzenesulfonamide
CID 17354337
(4E)-4-[(2-hexoxyphenyl)methylidene]-2,5-diphenylpyrazol-3-one
CID 5290582
(4Z)-4-[(3,5-dichloro-2-methoxyphenyl)methylidene]-2,5-diphenylpyrazol-3-one
CID 126082886
4-[(1,5-dimethylpyrazol-4-yl)methylidene]-5-(furan-2-yl)-2-phenylpyrazol-3-one
CID 4516188
(4Z)-2,5-diphenyl-4-[(2-phenylmethoxyphenyl)methylidene]pyrazol-3-one
CID 126086220

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(2-methylpyrazol-3-yl)methylidene]-2,5-diphenylpyrazol-3-one?
The IUPAC name of (4E)-4-[(2-methylpyrazol-3-yl)methylidene]-2,5-diphenylpyrazol-3-one (CID 19580484) is (4E)-4-[(2-methylpyrazol-3-yl)methylidene]-2,5-diphenylpyrazol-3-one.
What is the SMILES notation for (4E)-4-[(2-methylpyrazol-3-yl)methylidene]-2,5-diphenylpyrazol-3-one?
The canonical SMILES for (4E)-4-[(2-methylpyrazol-3-yl)methylidene]-2,5-diphenylpyrazol-3-one is Cn1nccc1/C=C1/C(=O)N(c2ccccc2)N=C1c1ccccc1.
What is the InChIKey of (4E)-4-[(2-methylpyrazol-3-yl)methylidene]-2,5-diphenylpyrazol-3-one?
The InChIKey is RXXOHVZAJWXITD-NBVRZTHBSA-N. The full InChI is InChI=1S/C20H16N4O/c1-23-17(12-13-21-23)14-18-19(15-8-4-2-5-9-15)22-24(20(18)25)16-10-6-3-7-11-16/h2-14H,1H3/b18-14+.
What are the key properties of (4E)-4-[(2-methylpyrazol-3-yl)methylidene]-2,5-diphenylpyrazol-3-one?
(4E)-4-[(2-methylpyrazol-3-yl)methylidene]-2,5-diphenylpyrazol-3-one has a molecular weight of 328.38 g/mol, XLogP of 3.25, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(2-methylpyrazol-3-yl)methylidene]-2,5-diphenylpyrazol-3-one is sourced from PubChem (CID 19580484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).