(4E)-2-(4-nitrophenyl)-5-phenyl-4-[(2-phenylmethoxyphenyl)methylidene]pyrazol-3-one

C29H21N3O4 — CID 96881667

IUPAC(4E)-2-(4-nitrophenyl)-5-phenyl-4-[(2-phenylmethoxyphenyl)methylidene]pyrazol-3-one
SMILESO=C1/C(=C/c2ccccc2OCc2ccccc2)C(c2ccccc2)=NN1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C29H21N3O4/c33-29-26(19-23-13-7-8-14-27(23)36-20-21-9-3-1-4-10-21)28(22-11-5-2-6-12-22)30-31(29)24-15-17-25(18-16-24)32(34)35/h1-19H,20H2/b26-19+
InChIKeyYULDUZUYZYTNME-LGUFXXKBSA-N
MW475.50 g/mol
LogP6.01
Rot. Bonds7

About (4E)-2-(4-nitrophenyl)-5-phenyl-4-[(2-phenylmethoxyphenyl)methylidene]pyrazol-3-one

(4E)-2-(4-nitrophenyl)-5-phenyl-4-[(2-phenylmethoxyphenyl)methylidene]pyrazol-3-one (PubChem CID 96881667) has the molecular formula C29H21N3O4 and a molecular weight of 475.50 g/mol. Its IUPAC name is (4E)-2-(4-nitrophenyl)-5-phenyl-4-[(2-phenylmethoxyphenyl)methylidene]pyrazol-3-one.

Molecular Properties

Compound Name(4E)-2-(4-nitrophenyl)-5-phenyl-4-[(2-phenylmethoxyphenyl)methylidene]pyrazol-3-one
PubChem CID96881667
Molecular FormulaC29H21N3O4
Molecular Weight475.50 g/mol
Exact Mass475.15
IUPAC Name(4E)-2-(4-nitrophenyl)-5-phenyl-4-[(2-phenylmethoxyphenyl)methylidene]pyrazol-3-one
SMILESO=C1/C(=C/c2ccccc2OCc2ccccc2)C(c2ccccc2)=NN1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C29H21N3O4/c33-29-26(19-23-13-7-8-14-27(23)36-20-21-9-3-1-4-10-21)28(22-11-5-2-6-12-22)30-31(29)24-15-17-25(18-16-24)32(34)35/h1-19H,20H2/b26-19+
InChIKeyYULDUZUYZYTNME-LGUFXXKBSA-N
XLogP6.01
TPSA85.04 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.50
LogP ≤ 56.01
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'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(4Z)-2,5-diphenyl-4-[(2-phenylmethoxyphenyl)methylidene]pyrazol-3-one
CID 126086220
(4E)-4-[[2-[(2-chlorophenyl)methoxy]phenyl]methylidene]-2-(4-nitrophenyl)-5-phenylpyrazol-3-one
CID 11836032
(4E)-4-[(2-methoxyphenyl)methylidene]-2-(4-nitrophenyl)-5-phenylpyrazol-3-one
CID 91823817
4-[[2-[(4-chlorophenyl)methoxy]phenyl]methylidene]-5-methyl-2-(4-nitrophenyl)pyrazol-3-one
CID 5164069
(4Z)-4-[[5-chloro-2-[(4-chlorophenyl)methoxy]phenyl]methylidene]-2,5-diphenylpyrazol-3-one
CID 126094397
(4E)-5-methyl-2-phenyl-4-[(2-phenylmethoxyphenyl)methylidene]pyrazol-3-one
CID 44665480
4-[(4-chlorophenyl)methylidene]-2-(4-nitrophenyl)-5-phenylpyrazol-3-one
CID 3796271
(4E)-4-[(4-methoxyphenyl)methylidene]-2-(4-nitrophenyl)-5-phenylpyrazol-3-one
CID 5344111
(4E)-4-[(2-hexoxyphenyl)methylidene]-2,5-diphenylpyrazol-3-one
CID 5290582
(4E)-4-[(4-hexoxyphenyl)methylidene]-2-(4-nitrophenyl)-5-phenylpyrazol-3-one
CID 98377717
(4Z)-4-[(4-heptoxyphenyl)methylidene]-2-(4-nitrophenyl)-5-phenylpyrazol-3-one
CID 98068046
5-[[2-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-phenyl-1,3-thiazolidine-2,4-dione
CID 1363152

Frequently Asked Questions

What is the IUPAC name of (4E)-2-(4-nitrophenyl)-5-phenyl-4-[(2-phenylmethoxyphenyl)methylidene]pyrazol-3-one?
The IUPAC name of (4E)-2-(4-nitrophenyl)-5-phenyl-4-[(2-phenylmethoxyphenyl)methylidene]pyrazol-3-one (CID 96881667) is (4E)-2-(4-nitrophenyl)-5-phenyl-4-[(2-phenylmethoxyphenyl)methylidene]pyrazol-3-one.
What is the SMILES notation for (4E)-2-(4-nitrophenyl)-5-phenyl-4-[(2-phenylmethoxyphenyl)methylidene]pyrazol-3-one?
The canonical SMILES for (4E)-2-(4-nitrophenyl)-5-phenyl-4-[(2-phenylmethoxyphenyl)methylidene]pyrazol-3-one is O=C1/C(=C/c2ccccc2OCc2ccccc2)C(c2ccccc2)=NN1c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (4E)-2-(4-nitrophenyl)-5-phenyl-4-[(2-phenylmethoxyphenyl)methylidene]pyrazol-3-one?
The InChIKey is YULDUZUYZYTNME-LGUFXXKBSA-N. The full InChI is InChI=1S/C29H21N3O4/c33-29-26(19-23-13-7-8-14-27(23)36-20-21-9-3-1-4-10-21)28(22-11-5-2-6-12-22)30-31(29)24-15-17-25(18-16-24)32(34)35/h1-19H,20H2/b26-19+.
What are the key properties of (4E)-2-(4-nitrophenyl)-5-phenyl-4-[(2-phenylmethoxyphenyl)methylidene]pyrazol-3-one?
(4E)-2-(4-nitrophenyl)-5-phenyl-4-[(2-phenylmethoxyphenyl)methylidene]pyrazol-3-one has a molecular weight of 475.50 g/mol, XLogP of 6.01, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-2-(4-nitrophenyl)-5-phenyl-4-[(2-phenylmethoxyphenyl)methylidene]pyrazol-3-one is sourced from PubChem (CID 96881667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).