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

C27H22N4O2 — CID 4700154

IUPAC4-[[3-(3-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-5-methyl-2-phenylpyrazol-3-one
SMILESCOc1cccc(-c2nn(-c3ccccc3)cc2C=C2C(=O)N(c3ccccc3)N=C2C)c1
InChIInChI=1S/C27H22N4O2/c1-19-25(27(32)31(28-19)23-13-7-4-8-14-23)17-21-18-30(22-11-5-3-6-12-22)29-26(21)20-10-9-15-24(16-20)33-2/h3-18H,1-2H3
InChIKeyQBEGNWZQAOLQBJ-UHFFFAOYSA-N
MW434.50 g/mol
LogP5.35
Rot. Bonds5

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

4-[[3-(3-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-5-methyl-2-phenylpyrazol-3-one (PubChem CID 4700154) has the molecular formula C27H22N4O2 and a molecular weight of 434.50 g/mol. Its IUPAC name is 4-[[3-(3-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-5-methyl-2-phenylpyrazol-3-one.

Molecular Properties

Compound Name4-[[3-(3-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-5-methyl-2-phenylpyrazol-3-one
PubChem CID4700154
Molecular FormulaC27H22N4O2
Molecular Weight434.50 g/mol
Exact Mass434.17
IUPAC Name4-[[3-(3-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-5-methyl-2-phenylpyrazol-3-one
SMILESCOc1cccc(-c2nn(-c3ccccc3)cc2C=C2C(=O)N(c3ccccc3)N=C2C)c1
InChIInChI=1S/C27H22N4O2/c1-19-25(27(32)31(28-19)23-13-7-4-8-14-23)17-21-18-30(22-11-5-3-6-12-22)29-26(21)20-10-9-15-24(16-20)33-2/h3-18H,1-2H3
InChIKeyQBEGNWZQAOLQBJ-UHFFFAOYSA-N
XLogP5.35
TPSA59.72 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.50
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

(4Z)-4-[[3-[3-[(2-chlorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 6192336
4-[[3-(3-ethoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2,5-diphenylpyrazol-3-one
CID 4700191
(4E)-5-methyl-4-[[3-[4-(2-methylpropoxy)phenyl]-1-phenylpyrazol-4-yl]methylidene]-2-phenylpyrazol-3-one
CID 42917278
(4Z)-5-methyl-4-[(3-naphthalen-1-yl-1-phenylpyrazol-4-yl)methylidene]-2-phenylpyrazol-3-one
CID 6197081
(4E)-5-methyl-2-phenyl-4-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylidene]pyrazol-3-one
CID 6509423
(4Z)-5-methyl-4-[[3-[3-(3-methylpiperidin-1-yl)sulfonylphenyl]-1-phenylpyrazol-4-yl]methylidene]-2-phenylpyrazol-3-one
CID 18806771
4-[[3-[3-[(2-fluorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-5-[(4-methylphenyl)sulfanylmethyl]-2-phenylpyrazol-3-one
CID 4700117
4-[(1,3-diphenylpyrazol-4-yl)methylidene]-5-methyl-2-(4-phenyl-1,3-thiazol-2-yl)pyrazol-3-one
CID 139235497
N-[[3-(3-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]hydroxylamine
CID 2423837
(4Z)-5-(4-methoxyphenyl)-4-[[3-(3-methyl-4-prop-2-enoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-phenylpyrazol-3-one
CID 44615332
5-[[3-(3-ethoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione
CID 18830007
4-[[5-bromo-2-[2-(3-methoxyphenoxy)ethoxy]phenyl]methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 3877997

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(3-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-5-methyl-2-phenylpyrazol-3-one?
The IUPAC name of 4-[[3-(3-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-5-methyl-2-phenylpyrazol-3-one (CID 4700154) is 4-[[3-(3-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-5-methyl-2-phenylpyrazol-3-one.
What is the SMILES notation for 4-[[3-(3-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-5-methyl-2-phenylpyrazol-3-one?
The canonical SMILES for 4-[[3-(3-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-5-methyl-2-phenylpyrazol-3-one is COc1cccc(-c2nn(-c3ccccc3)cc2C=C2C(=O)N(c3ccccc3)N=C2C)c1.
What is the InChIKey of 4-[[3-(3-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-5-methyl-2-phenylpyrazol-3-one?
The InChIKey is QBEGNWZQAOLQBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N4O2/c1-19-25(27(32)31(28-19)23-13-7-4-8-14-23)17-21-18-30(22-11-5-3-6-12-22)29-26(21)20-10-9-15-24(16-20)33-2/h3-18H,1-2H3.
What are the key properties of 4-[[3-(3-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-5-methyl-2-phenylpyrazol-3-one?
4-[[3-(3-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-5-methyl-2-phenylpyrazol-3-one has a molecular weight of 434.50 g/mol, XLogP of 5.35, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(3-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-5-methyl-2-phenylpyrazol-3-one is sourced from PubChem (CID 4700154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).