4-[(1,3-dimethylpyrazol-4-yl)methylidene]-2,5-diphenylpyrazol-3-one

C21H18N4O — CID 4774218

IUPAC4-[(1,3-dimethylpyrazol-4-yl)methylidene]-2,5-diphenylpyrazol-3-one
SMILESCc1nn(C)cc1C=C1C(=O)N(c2ccccc2)N=C1c1ccccc1
InChIInChI=1S/C21H18N4O/c1-15-17(14-24(2)22-15)13-19-20(16-9-5-3-6-10-16)23-25(21(19)26)18-11-7-4-8-12-18/h3-14H,1-2H3
InChIKeyPQHUVIRKYOCRNQ-UHFFFAOYSA-N
MW342.40 g/mol
LogP3.56
Rot. Bonds3

About 4-[(1,3-dimethylpyrazol-4-yl)methylidene]-2,5-diphenylpyrazol-3-one

4-[(1,3-dimethylpyrazol-4-yl)methylidene]-2,5-diphenylpyrazol-3-one (PubChem CID 4774218) has the molecular formula C21H18N4O and a molecular weight of 342.40 g/mol. Its IUPAC name is 4-[(1,3-dimethylpyrazol-4-yl)methylidene]-2,5-diphenylpyrazol-3-one.

Molecular Properties

Compound Name4-[(1,3-dimethylpyrazol-4-yl)methylidene]-2,5-diphenylpyrazol-3-one
PubChem CID4774218
Molecular FormulaC21H18N4O
Molecular Weight342.40 g/mol
Exact Mass342.15
IUPAC Name4-[(1,3-dimethylpyrazol-4-yl)methylidene]-2,5-diphenylpyrazol-3-one
SMILESCc1nn(C)cc1C=C1C(=O)N(c2ccccc2)N=C1c1ccccc1
InChIInChI=1S/C21H18N4O/c1-15-17(14-24(2)22-15)13-19-20(16-9-5-3-6-10-16)23-25(21(19)26)18-11-7-4-8-12-18/h3-14H,1-2H3
InChIKeyPQHUVIRKYOCRNQ-UHFFFAOYSA-N
XLogP3.56
TPSA50.49 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 53.56
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

4-[(1,3-dimethylpyrazol-4-yl)methylidene]-5-(1,1,2,2,2-pentafluoroethyl)-2-phenylpyrazol-3-one
CID 4774654
(4E)-4-[(1-methylpyrazol-3-yl)methylidene]-2,5-diphenylpyrazol-3-one
CID 19580440
(4E)-4-[(2-methylpyrazol-3-yl)methylidene]-2,5-diphenylpyrazol-3-one
CID 19580484
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)-2,5-diphenyl-4-[(2-phenylmethoxyphenyl)methylidene]pyrazol-3-one
CID 126086220
(4Z)-4-[(3,5-dichloro-2-methoxyphenyl)methylidene]-2,5-diphenylpyrazol-3-one
CID 126082886
(4E)-4-[(2-hexoxyphenyl)methylidene]-2,5-diphenylpyrazol-3-one
CID 5290582
4-[[3-(3-ethoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2,5-diphenylpyrazol-3-one
CID 4700191
(4Z)-4-benzylidene-2-(4-bromophenyl)-5-phenylpyrazol-3-one
CID 122210857
(4Z)-4-(1,3-benzodioxol-5-ylmethylidene)-2,5-diphenylpyrazol-3-one
CID 5340951
(4Z)-4-[[3-(3-methyl-4-prop-2-enoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2,5-diphenylpyrazol-3-one
CID 44615339

Frequently Asked Questions

What is the IUPAC name of 4-[(1,3-dimethylpyrazol-4-yl)methylidene]-2,5-diphenylpyrazol-3-one?
The IUPAC name of 4-[(1,3-dimethylpyrazol-4-yl)methylidene]-2,5-diphenylpyrazol-3-one (CID 4774218) is 4-[(1,3-dimethylpyrazol-4-yl)methylidene]-2,5-diphenylpyrazol-3-one.
What is the SMILES notation for 4-[(1,3-dimethylpyrazol-4-yl)methylidene]-2,5-diphenylpyrazol-3-one?
The canonical SMILES for 4-[(1,3-dimethylpyrazol-4-yl)methylidene]-2,5-diphenylpyrazol-3-one is Cc1nn(C)cc1C=C1C(=O)N(c2ccccc2)N=C1c1ccccc1.
What is the InChIKey of 4-[(1,3-dimethylpyrazol-4-yl)methylidene]-2,5-diphenylpyrazol-3-one?
The InChIKey is PQHUVIRKYOCRNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O/c1-15-17(14-24(2)22-15)13-19-20(16-9-5-3-6-10-16)23-25(21(19)26)18-11-7-4-8-12-18/h3-14H,1-2H3.
What are the key properties of 4-[(1,3-dimethylpyrazol-4-yl)methylidene]-2,5-diphenylpyrazol-3-one?
4-[(1,3-dimethylpyrazol-4-yl)methylidene]-2,5-diphenylpyrazol-3-one has a molecular weight of 342.40 g/mol, XLogP of 3.56, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1,3-dimethylpyrazol-4-yl)methylidene]-2,5-diphenylpyrazol-3-one is sourced from PubChem (CID 4774218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).