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

C19H18N6O — CID 4774357

IUPAC5-(2,5-dimethylpyrazol-3-yl)-4-[(1-methylpyrazol-3-yl)methylidene]-2-phenylpyrazol-3-one
SMILESCc1cc(C2=NN(c3ccccc3)C(=O)C2=Cc2ccn(C)n2)n(C)n1
InChIInChI=1S/C19H18N6O/c1-13-11-17(24(3)20-13)18-16(12-14-9-10-23(2)21-14)19(26)25(22-18)15-7-5-4-6-8-15/h4-12H,1-3H3
InChIKeyZVPPAGXAZPXQIW-UHFFFAOYSA-N
MW346.39 g/mol
LogP2.30
Rot. Bonds3

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

5-(2,5-dimethylpyrazol-3-yl)-4-[(1-methylpyrazol-3-yl)methylidene]-2-phenylpyrazol-3-one (PubChem CID 4774357) has the molecular formula C19H18N6O and a molecular weight of 346.39 g/mol. Its IUPAC name is 5-(2,5-dimethylpyrazol-3-yl)-4-[(1-methylpyrazol-3-yl)methylidene]-2-phenylpyrazol-3-one.

Molecular Properties

Compound Name5-(2,5-dimethylpyrazol-3-yl)-4-[(1-methylpyrazol-3-yl)methylidene]-2-phenylpyrazol-3-one
PubChem CID4774357
Molecular FormulaC19H18N6O
Molecular Weight346.39 g/mol
Exact Mass346.15
IUPAC Name5-(2,5-dimethylpyrazol-3-yl)-4-[(1-methylpyrazol-3-yl)methylidene]-2-phenylpyrazol-3-one
SMILESCc1cc(C2=NN(c3ccccc3)C(=O)C2=Cc2ccn(C)n2)n(C)n1
InChIInChI=1S/C19H18N6O/c1-13-11-17(24(3)20-13)18-16(12-14-9-10-23(2)21-14)19(26)25(22-18)15-7-5-4-6-8-15/h4-12H,1-3H3
InChIKeyZVPPAGXAZPXQIW-UHFFFAOYSA-N
XLogP2.30
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.39
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-[(1,5-dimethylpyrazol-3-yl)methylidene]-5-(furan-2-yl)-2-phenylpyrazol-3-one
CID 4774532
4-[(1-ethylpyrazol-3-yl)methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 4774616
4-[(1,3-dimethylpyrazol-4-yl)methylidene]-2,5-diphenylpyrazol-3-one
CID 4774218
(4E)-4-[(2-methylpyrazol-3-yl)methylidene]-2,5-diphenylpyrazol-3-one
CID 19580484
(4E)-4-[(1,5-dimethylpyrazol-3-yl)methylidene]-5-(1,1,2,2,2-pentafluoroethyl)-2-phenylpyrazol-3-one
CID 19580482
4-[(1,5-dimethylpyrazol-4-yl)methylidene]-5-(furan-2-yl)-2-phenylpyrazol-3-one
CID 4516188
(4E)-4-(dimethylaminomethylidene)-5-methyl-2-phenylpyrazol-3-one
CID 2799571
(4E)-5-methyl-2-phenyl-4-[(2,4,6-trimethylphenyl)methylidene]pyrazol-3-one
CID 94844047
4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 3800498
(4Z)-5-methyl-2-phenyl-4-[(2,4,6-trihydroxyphenyl)methylidene]pyrazol-3-one
CID 136866788
(4Z)-5-methyl-2-phenyl-4-(quinolin-2-ylmethylidene)pyrazol-3-one
CID 98063836

Frequently Asked Questions

What is the IUPAC name of 5-(2,5-dimethylpyrazol-3-yl)-4-[(1-methylpyrazol-3-yl)methylidene]-2-phenylpyrazol-3-one?
The IUPAC name of 5-(2,5-dimethylpyrazol-3-yl)-4-[(1-methylpyrazol-3-yl)methylidene]-2-phenylpyrazol-3-one (CID 4774357) is 5-(2,5-dimethylpyrazol-3-yl)-4-[(1-methylpyrazol-3-yl)methylidene]-2-phenylpyrazol-3-one.
What is the SMILES notation for 5-(2,5-dimethylpyrazol-3-yl)-4-[(1-methylpyrazol-3-yl)methylidene]-2-phenylpyrazol-3-one?
The canonical SMILES for 5-(2,5-dimethylpyrazol-3-yl)-4-[(1-methylpyrazol-3-yl)methylidene]-2-phenylpyrazol-3-one is Cc1cc(C2=NN(c3ccccc3)C(=O)C2=Cc2ccn(C)n2)n(C)n1.
What is the InChIKey of 5-(2,5-dimethylpyrazol-3-yl)-4-[(1-methylpyrazol-3-yl)methylidene]-2-phenylpyrazol-3-one?
The InChIKey is ZVPPAGXAZPXQIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N6O/c1-13-11-17(24(3)20-13)18-16(12-14-9-10-23(2)21-14)19(26)25(22-18)15-7-5-4-6-8-15/h4-12H,1-3H3.
What are the key properties of 5-(2,5-dimethylpyrazol-3-yl)-4-[(1-methylpyrazol-3-yl)methylidene]-2-phenylpyrazol-3-one?
5-(2,5-dimethylpyrazol-3-yl)-4-[(1-methylpyrazol-3-yl)methylidene]-2-phenylpyrazol-3-one has a molecular weight of 346.39 g/mol, XLogP of 2.30, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,5-dimethylpyrazol-3-yl)-4-[(1-methylpyrazol-3-yl)methylidene]-2-phenylpyrazol-3-one is sourced from PubChem (CID 4774357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).