(E)-N-[(E)-(4-chlorophenyl)methylideneamino]-2-phenyl-3-(1-phenylpyrazol-4-yl)prop-2-enamide

C25H19ClN4O — CID 44569521

IUPAC(E)-N-[(E)-(4-chlorophenyl)methylideneamino]-2-phenyl-3-(1-phenylpyrazol-4-yl)prop-2-enamide
SMILESO=C(N/N=C/c1ccc(Cl)cc1)/C(=C/c1cnn(-c2ccccc2)c1)c1ccccc1
InChIInChI=1S/C25H19ClN4O/c26-22-13-11-19(12-14-22)16-27-29-25(31)24(21-7-3-1-4-8-21)15-20-17-28-30(18-20)23-9-5-2-6-10-23/h1-18H,(H,29,31)/b24-15+,27-16+
InChIKeyFEKWKNAOQNWSKT-QXBNKWALSA-N
MW426.91 g/mol
LogP5.22
Rot. Bonds6

About (E)-N-[(E)-(4-chlorophenyl)methylideneamino]-2-phenyl-3-(1-phenylpyrazol-4-yl)prop-2-enamide

(E)-N-[(E)-(4-chlorophenyl)methylideneamino]-2-phenyl-3-(1-phenylpyrazol-4-yl)prop-2-enamide (PubChem CID 44569521) has the molecular formula C25H19ClN4O and a molecular weight of 426.91 g/mol. Its IUPAC name is (E)-N-[(E)-(4-chlorophenyl)methylideneamino]-2-phenyl-3-(1-phenylpyrazol-4-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[(E)-(4-chlorophenyl)methylideneamino]-2-phenyl-3-(1-phenylpyrazol-4-yl)prop-2-enamide
PubChem CID44569521
Molecular FormulaC25H19ClN4O
Molecular Weight426.91 g/mol
Exact Mass426.12
IUPAC Name(E)-N-[(E)-(4-chlorophenyl)methylideneamino]-2-phenyl-3-(1-phenylpyrazol-4-yl)prop-2-enamide
SMILESO=C(N/N=C/c1ccc(Cl)cc1)/C(=C/c1cnn(-c2ccccc2)c1)c1ccccc1
InChIInChI=1S/C25H19ClN4O/c26-22-13-11-19(12-14-22)16-27-29-25(31)24(21-7-3-1-4-8-21)15-20-17-28-30(18-20)23-9-5-2-6-10-23/h1-18H,(H,29,31)/b24-15+,27-16+
InChIKeyFEKWKNAOQNWSKT-QXBNKWALSA-N
XLogP5.22
TPSA59.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.91
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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)-(4-chlorophenyl)methylideneamino]-2-phenyl-3-(1-phenylpyrazol-4-yl)prop-2-enamide?
The IUPAC name of (E)-N-[(E)-(4-chlorophenyl)methylideneamino]-2-phenyl-3-(1-phenylpyrazol-4-yl)prop-2-enamide (CID 44569521) is (E)-N-[(E)-(4-chlorophenyl)methylideneamino]-2-phenyl-3-(1-phenylpyrazol-4-yl)prop-2-enamide.
What is the SMILES notation for (E)-N-[(E)-(4-chlorophenyl)methylideneamino]-2-phenyl-3-(1-phenylpyrazol-4-yl)prop-2-enamide?
The canonical SMILES for (E)-N-[(E)-(4-chlorophenyl)methylideneamino]-2-phenyl-3-(1-phenylpyrazol-4-yl)prop-2-enamide is O=C(N/N=C/c1ccc(Cl)cc1)/C(=C/c1cnn(-c2ccccc2)c1)c1ccccc1.
What is the InChIKey of (E)-N-[(E)-(4-chlorophenyl)methylideneamino]-2-phenyl-3-(1-phenylpyrazol-4-yl)prop-2-enamide?
The InChIKey is FEKWKNAOQNWSKT-QXBNKWALSA-N. The full InChI is InChI=1S/C25H19ClN4O/c26-22-13-11-19(12-14-22)16-27-29-25(31)24(21-7-3-1-4-8-21)15-20-17-28-30(18-20)23-9-5-2-6-10-23/h1-18H,(H,29,31)/b24-15+,27-16+.
What are the key properties of (E)-N-[(E)-(4-chlorophenyl)methylideneamino]-2-phenyl-3-(1-phenylpyrazol-4-yl)prop-2-enamide?
(E)-N-[(E)-(4-chlorophenyl)methylideneamino]-2-phenyl-3-(1-phenylpyrazol-4-yl)prop-2-enamide has a molecular weight of 426.91 g/mol, XLogP of 5.22, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(E)-(4-chlorophenyl)methylideneamino]-2-phenyl-3-(1-phenylpyrazol-4-yl)prop-2-enamide is sourced from PubChem (CID 44569521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).