(4E)-2,5-diphenyl-4-[(3-phenylmethoxyphenyl)methylidene]pyrazol-3-one

C29H22N2O2 — CID 126091122

IUPAC(4E)-2,5-diphenyl-4-[(3-phenylmethoxyphenyl)methylidene]pyrazol-3-one
SMILESO=C1/C(=C/c2cccc(OCc3ccccc3)c2)C(c2ccccc2)=NN1c1ccccc1
InChIInChI=1S/C29H22N2O2/c32-29-27(20-23-13-10-18-26(19-23)33-21-22-11-4-1-5-12-22)28(24-14-6-2-7-15-24)30-31(29)25-16-8-3-9-17-25/h1-20H,21H2/b27-20+
InChIKeyXNMLNZYXKJGJIM-NHFJDJAPSA-N
MW430.51 g/mol
LogP6.10
Rot. Bonds6

About (4E)-2,5-diphenyl-4-[(3-phenylmethoxyphenyl)methylidene]pyrazol-3-one

(4E)-2,5-diphenyl-4-[(3-phenylmethoxyphenyl)methylidene]pyrazol-3-one (PubChem CID 126091122) has the molecular formula C29H22N2O2 and a molecular weight of 430.51 g/mol. Its IUPAC name is (4E)-2,5-diphenyl-4-[(3-phenylmethoxyphenyl)methylidene]pyrazol-3-one.

Molecular Properties

Compound Name(4E)-2,5-diphenyl-4-[(3-phenylmethoxyphenyl)methylidene]pyrazol-3-one
PubChem CID126091122
Molecular FormulaC29H22N2O2
Molecular Weight430.51 g/mol
Exact Mass430.17
IUPAC Name(4E)-2,5-diphenyl-4-[(3-phenylmethoxyphenyl)methylidene]pyrazol-3-one
SMILESO=C1/C(=C/c2cccc(OCc3ccccc3)c2)C(c2ccccc2)=NN1c1ccccc1
InChIInChI=1S/C29H22N2O2/c32-29-27(20-23-13-10-18-26(19-23)33-21-22-11-4-1-5-12-22)28(24-14-6-2-7-15-24)30-31(29)25-16-8-3-9-17-25/h1-20H,21H2/b27-20+
InChIKeyXNMLNZYXKJGJIM-NHFJDJAPSA-N
XLogP6.10
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.51
LogP ≤ 56.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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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Frequently Asked Questions

What is the IUPAC name of (4E)-2,5-diphenyl-4-[(3-phenylmethoxyphenyl)methylidene]pyrazol-3-one?
The IUPAC name of (4E)-2,5-diphenyl-4-[(3-phenylmethoxyphenyl)methylidene]pyrazol-3-one (CID 126091122) is (4E)-2,5-diphenyl-4-[(3-phenylmethoxyphenyl)methylidene]pyrazol-3-one.
What is the SMILES notation for (4E)-2,5-diphenyl-4-[(3-phenylmethoxyphenyl)methylidene]pyrazol-3-one?
The canonical SMILES for (4E)-2,5-diphenyl-4-[(3-phenylmethoxyphenyl)methylidene]pyrazol-3-one is O=C1/C(=C/c2cccc(OCc3ccccc3)c2)C(c2ccccc2)=NN1c1ccccc1.
What is the InChIKey of (4E)-2,5-diphenyl-4-[(3-phenylmethoxyphenyl)methylidene]pyrazol-3-one?
The InChIKey is XNMLNZYXKJGJIM-NHFJDJAPSA-N. The full InChI is InChI=1S/C29H22N2O2/c32-29-27(20-23-13-10-18-26(19-23)33-21-22-11-4-1-5-12-22)28(24-14-6-2-7-15-24)30-31(29)25-16-8-3-9-17-25/h1-20H,21H2/b27-20+.
What are the key properties of (4E)-2,5-diphenyl-4-[(3-phenylmethoxyphenyl)methylidene]pyrazol-3-one?
(4E)-2,5-diphenyl-4-[(3-phenylmethoxyphenyl)methylidene]pyrazol-3-one has a molecular weight of 430.51 g/mol, XLogP of 6.10, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-2,5-diphenyl-4-[(3-phenylmethoxyphenyl)methylidene]pyrazol-3-one is sourced from PubChem (CID 126091122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).