4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylidene]-5-methyl-2-phenylpyrazol-3-one

C22H20N4O — CID 3800498

IUPAC4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylidene]-5-methyl-2-phenylpyrazol-3-one
SMILESCC1=NN(c2ccccc2)C(=O)C1=Cc1c(C)nn(-c2ccccc2)c1C
InChIInChI=1S/C22H20N4O/c1-15-20(17(3)25(23-15)18-10-6-4-7-11-18)14-21-16(2)24-26(22(21)27)19-12-8-5-9-13-19/h4-14H,1-3H3
InChIKeyDBWDJKDHEDECGF-UHFFFAOYSA-N
MW356.43 g/mol
LogP4.30
Rot. Bonds3

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

4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylidene]-5-methyl-2-phenylpyrazol-3-one (PubChem CID 3800498) has the molecular formula C22H20N4O and a molecular weight of 356.43 g/mol. Its IUPAC name is 4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylidene]-5-methyl-2-phenylpyrazol-3-one.

Molecular Properties

Compound Name4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylidene]-5-methyl-2-phenylpyrazol-3-one
PubChem CID3800498
Molecular FormulaC22H20N4O
Molecular Weight356.43 g/mol
Exact Mass356.16
IUPAC Name4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylidene]-5-methyl-2-phenylpyrazol-3-one
SMILESCC1=NN(c2ccccc2)C(=O)C1=Cc1c(C)nn(-c2ccccc2)c1C
InChIInChI=1S/C22H20N4O/c1-15-20(17(3)25(23-15)18-10-6-4-7-11-18)14-21-16(2)24-26(22(21)27)19-12-8-5-9-13-19/h4-14H,1-3H3
InChIKeyDBWDJKDHEDECGF-UHFFFAOYSA-N
XLogP4.30
TPSA50.49 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.43
LogP ≤ 54.30
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)-5-methyl-2-phenyl-4-[(2,4,6-trimethylphenyl)methylidene]pyrazol-3-one
CID 94844047
4-[(4E)-4-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
CID 6489123
(4Z)-5-methyl-2-phenyl-4-[(2,4,6-trihydroxyphenyl)methylidene]pyrazol-3-one
CID 136866788
6-hydroxy-1,3-dimethyl-5-[(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]pyrimidine-2,4-dione
CID 2294119
(4Z)-4-[[5-chloro-3-methyl-1-(4-methylphenyl)pyrazol-4-yl]methylidene]-2-(2-chlorophenyl)-5-methylpyrazol-3-one
CID 19578700
(4E)-4-[(4-fluorophenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 6537766
4-[(2-bromophenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 132897067
(4Z)-5-methyl-2-phenyl-4-(quinolin-2-ylmethylidene)pyrazol-3-one
CID 98063836
(4E)-4-[[1-(2,4-dinitrophenyl)-3,5-dimethylpyrazol-4-yl]methylidene]-5-methyl-2-(3-methylphenyl)pyrazol-3-one
CID 126004593
(4E)-4-[(4-ethylphenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 692965
azane;5-methyl-2-phenyl-4-(thiophen-2-ylmethylidene)pyrazol-3-one
CID 70272256
(4Z)-4-(3H-indol-2-ylmethylidene)-5-methyl-2-phenylpyrazol-3-one
CID 5410041

Frequently Asked Questions

What is the IUPAC name of 4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylidene]-5-methyl-2-phenylpyrazol-3-one?
The IUPAC name of 4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylidene]-5-methyl-2-phenylpyrazol-3-one (CID 3800498) is 4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylidene]-5-methyl-2-phenylpyrazol-3-one.
What is the SMILES notation for 4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylidene]-5-methyl-2-phenylpyrazol-3-one?
The canonical SMILES for 4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylidene]-5-methyl-2-phenylpyrazol-3-one is CC1=NN(c2ccccc2)C(=O)C1=Cc1c(C)nn(-c2ccccc2)c1C.
What is the InChIKey of 4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylidene]-5-methyl-2-phenylpyrazol-3-one?
The InChIKey is DBWDJKDHEDECGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O/c1-15-20(17(3)25(23-15)18-10-6-4-7-11-18)14-21-16(2)24-26(22(21)27)19-12-8-5-9-13-19/h4-14H,1-3H3.
What are the key properties of 4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylidene]-5-methyl-2-phenylpyrazol-3-one?
4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylidene]-5-methyl-2-phenylpyrazol-3-one has a molecular weight of 356.43 g/mol, XLogP of 4.30, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylidene]-5-methyl-2-phenylpyrazol-3-one is sourced from PubChem (CID 3800498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).