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

C27H25N5O2 — CID 44569669

IUPAC(E)-N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-2-(4-hydroxyphenyl)-3-(1-phenylpyrazol-4-yl)prop-2-enamide
SMILESCN(C)c1ccc(/C=N/NC(=O)/C(=C/c2cnn(-c3ccccc3)c2)c2ccc(O)cc2)cc1
InChIInChI=1S/C27H25N5O2/c1-31(2)23-12-8-20(9-13-23)17-28-30-27(34)26(22-10-14-25(33)15-11-22)16-21-18-29-32(19-21)24-6-4-3-5-7-24/h3-19,33H,1-2H3,(H,30,34)/b26-16+,28-17+
InChIKeyYEGASUTWFGZGAI-TURPLPBBSA-N
MW451.53 g/mol
LogP4.33
Rot. Bonds7

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

(E)-N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-2-(4-hydroxyphenyl)-3-(1-phenylpyrazol-4-yl)prop-2-enamide (PubChem CID 44569669) has the molecular formula C27H25N5O2 and a molecular weight of 451.53 g/mol. Its IUPAC name is (E)-N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-2-(4-hydroxyphenyl)-3-(1-phenylpyrazol-4-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-2-(4-hydroxyphenyl)-3-(1-phenylpyrazol-4-yl)prop-2-enamide
PubChem CID44569669
Molecular FormulaC27H25N5O2
Molecular Weight451.53 g/mol
Exact Mass451.20
IUPAC Name(E)-N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-2-(4-hydroxyphenyl)-3-(1-phenylpyrazol-4-yl)prop-2-enamide
SMILESCN(C)c1ccc(/C=N/NC(=O)/C(=C/c2cnn(-c3ccccc3)c2)c2ccc(O)cc2)cc1
InChIInChI=1S/C27H25N5O2/c1-31(2)23-12-8-20(9-13-23)17-28-30-27(34)26(22-10-14-25(33)15-11-22)16-21-18-29-32(19-21)24-6-4-3-5-7-24/h3-19,33H,1-2H3,(H,30,34)/b26-16+,28-17+
InChIKeyYEGASUTWFGZGAI-TURPLPBBSA-N
XLogP4.33
TPSA82.75 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.53
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-(dimethylamino)phenyl]methylideneamino]-2-(4-hydroxyphenyl)-3-(1-phenylpyrazol-4-yl)prop-2-enamide?
The IUPAC name of (E)-N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-2-(4-hydroxyphenyl)-3-(1-phenylpyrazol-4-yl)prop-2-enamide (CID 44569669) is (E)-N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-2-(4-hydroxyphenyl)-3-(1-phenylpyrazol-4-yl)prop-2-enamide.
What is the SMILES notation for (E)-N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-2-(4-hydroxyphenyl)-3-(1-phenylpyrazol-4-yl)prop-2-enamide?
The canonical SMILES for (E)-N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-2-(4-hydroxyphenyl)-3-(1-phenylpyrazol-4-yl)prop-2-enamide is CN(C)c1ccc(/C=N/NC(=O)/C(=C/c2cnn(-c3ccccc3)c2)c2ccc(O)cc2)cc1.
What is the InChIKey of (E)-N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-2-(4-hydroxyphenyl)-3-(1-phenylpyrazol-4-yl)prop-2-enamide?
The InChIKey is YEGASUTWFGZGAI-TURPLPBBSA-N. The full InChI is InChI=1S/C27H25N5O2/c1-31(2)23-12-8-20(9-13-23)17-28-30-27(34)26(22-10-14-25(33)15-11-22)16-21-18-29-32(19-21)24-6-4-3-5-7-24/h3-19,33H,1-2H3,(H,30,34)/b26-16+,28-17+.
What are the key properties of (E)-N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-2-(4-hydroxyphenyl)-3-(1-phenylpyrazol-4-yl)prop-2-enamide?
(E)-N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-2-(4-hydroxyphenyl)-3-(1-phenylpyrazol-4-yl)prop-2-enamide has a molecular weight of 451.53 g/mol, XLogP of 4.33, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-2-(4-hydroxyphenyl)-3-(1-phenylpyrazol-4-yl)prop-2-enamide is sourced from PubChem (CID 44569669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).