(E)-N-[(E)-benzylideneamino]-2-(4-hydroxyphenyl)-3-(1-phenylpyrazol-4-yl)prop-2-enamide

C25H20N4O2 — CID 44569670

IUPAC(E)-N-[(E)-benzylideneamino]-2-(4-hydroxyphenyl)-3-(1-phenylpyrazol-4-yl)prop-2-enamide
SMILESO=C(N/N=C/c1ccccc1)/C(=C/c1cnn(-c2ccccc2)c1)c1ccc(O)cc1
InChIInChI=1S/C25H20N4O2/c30-23-13-11-21(12-14-23)24(25(31)28-26-16-19-7-3-1-4-8-19)15-20-17-27-29(18-20)22-9-5-2-6-10-22/h1-18,30H,(H,28,31)/b24-15+,26-16+
InChIKeyGNPNDTBHQUBMFL-XZVFWACVSA-N
MW408.46 g/mol
LogP4.27
Rot. Bonds6

About (E)-N-[(E)-benzylideneamino]-2-(4-hydroxyphenyl)-3-(1-phenylpyrazol-4-yl)prop-2-enamide

(E)-N-[(E)-benzylideneamino]-2-(4-hydroxyphenyl)-3-(1-phenylpyrazol-4-yl)prop-2-enamide (PubChem CID 44569670) has the molecular formula C25H20N4O2 and a molecular weight of 408.46 g/mol. Its IUPAC name is (E)-N-[(E)-benzylideneamino]-2-(4-hydroxyphenyl)-3-(1-phenylpyrazol-4-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[(E)-benzylideneamino]-2-(4-hydroxyphenyl)-3-(1-phenylpyrazol-4-yl)prop-2-enamide
PubChem CID44569670
Molecular FormulaC25H20N4O2
Molecular Weight408.46 g/mol
Exact Mass408.16
IUPAC Name(E)-N-[(E)-benzylideneamino]-2-(4-hydroxyphenyl)-3-(1-phenylpyrazol-4-yl)prop-2-enamide
SMILESO=C(N/N=C/c1ccccc1)/C(=C/c1cnn(-c2ccccc2)c1)c1ccc(O)cc1
InChIInChI=1S/C25H20N4O2/c30-23-13-11-21(12-14-23)24(25(31)28-26-16-19-7-3-1-4-8-19)15-20-17-27-29(18-20)22-9-5-2-6-10-22/h1-18,30H,(H,28,31)/b24-15+,26-16+
InChIKeyGNPNDTBHQUBMFL-XZVFWACVSA-N
XLogP4.27
TPSA79.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.46
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-N-[(E)-benzylideneamino]-2-(4-hydroxyphenyl)-3-(1-phenylpyrazol-4-yl)prop-2-enamide?
The IUPAC name of (E)-N-[(E)-benzylideneamino]-2-(4-hydroxyphenyl)-3-(1-phenylpyrazol-4-yl)prop-2-enamide (CID 44569670) is (E)-N-[(E)-benzylideneamino]-2-(4-hydroxyphenyl)-3-(1-phenylpyrazol-4-yl)prop-2-enamide.
What is the SMILES notation for (E)-N-[(E)-benzylideneamino]-2-(4-hydroxyphenyl)-3-(1-phenylpyrazol-4-yl)prop-2-enamide?
The canonical SMILES for (E)-N-[(E)-benzylideneamino]-2-(4-hydroxyphenyl)-3-(1-phenylpyrazol-4-yl)prop-2-enamide is O=C(N/N=C/c1ccccc1)/C(=C/c1cnn(-c2ccccc2)c1)c1ccc(O)cc1.
What is the InChIKey of (E)-N-[(E)-benzylideneamino]-2-(4-hydroxyphenyl)-3-(1-phenylpyrazol-4-yl)prop-2-enamide?
The InChIKey is GNPNDTBHQUBMFL-XZVFWACVSA-N. The full InChI is InChI=1S/C25H20N4O2/c30-23-13-11-21(12-14-23)24(25(31)28-26-16-19-7-3-1-4-8-19)15-20-17-27-29(18-20)22-9-5-2-6-10-22/h1-18,30H,(H,28,31)/b24-15+,26-16+.
What are the key properties of (E)-N-[(E)-benzylideneamino]-2-(4-hydroxyphenyl)-3-(1-phenylpyrazol-4-yl)prop-2-enamide?
(E)-N-[(E)-benzylideneamino]-2-(4-hydroxyphenyl)-3-(1-phenylpyrazol-4-yl)prop-2-enamide has a molecular weight of 408.46 g/mol, XLogP of 4.27, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(E)-benzylideneamino]-2-(4-hydroxyphenyl)-3-(1-phenylpyrazol-4-yl)prop-2-enamide is sourced from PubChem (CID 44569670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).