N-[(E)-3-(3-hydroxypropylamino)-3-oxo-1-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-1-en-2-yl]benzamide

C27H25N5O3 — CID 2319566

IUPACN-[(E)-3-(3-hydroxypropylamino)-3-oxo-1-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-1-en-2-yl]benzamide
SMILESO=C(NCCCO)/C(=C\c1cn(-c2ccccc2)nc1-c1cccnc1)NC(=O)c1ccccc1
InChIInChI=1S/C27H25N5O3/c33-16-8-15-29-27(35)24(30-26(34)20-9-3-1-4-10-20)17-22-19-32(23-12-5-2-6-13-23)31-25(22)21-11-7-14-28-18-21/h1-7,9-14,17-19,33H,8,15-16H2,(H,29,35)(H,30,34)/b24-17+
InChIKeyQTEPBSJNYWHQIH-JJIBRWJFSA-N
MW467.53 g/mol
LogP3.20
Rot. Bonds9

About N-[(E)-3-(3-hydroxypropylamino)-3-oxo-1-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-1-en-2-yl]benzamide

N-[(E)-3-(3-hydroxypropylamino)-3-oxo-1-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-1-en-2-yl]benzamide (PubChem CID 2319566) has the molecular formula C27H25N5O3 and a molecular weight of 467.53 g/mol. Its IUPAC name is N-[(E)-3-(3-hydroxypropylamino)-3-oxo-1-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-1-en-2-yl]benzamide.

Molecular Properties

Compound NameN-[(E)-3-(3-hydroxypropylamino)-3-oxo-1-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-1-en-2-yl]benzamide
PubChem CID2319566
Molecular FormulaC27H25N5O3
Molecular Weight467.53 g/mol
Exact Mass467.20
IUPAC NameN-[(E)-3-(3-hydroxypropylamino)-3-oxo-1-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-1-en-2-yl]benzamide
SMILESO=C(NCCCO)/C(=C\c1cn(-c2ccccc2)nc1-c1cccnc1)NC(=O)c1ccccc1
InChIInChI=1S/C27H25N5O3/c33-16-8-15-29-27(35)24(30-26(34)20-9-3-1-4-10-20)17-22-19-32(23-12-5-2-6-13-23)31-25(22)21-11-7-14-28-18-21/h1-7,9-14,17-19,33H,8,15-16H2,(H,29,35)(H,30,34)/b24-17+
InChIKeyQTEPBSJNYWHQIH-JJIBRWJFSA-N
XLogP3.20
TPSA109.14 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.53
LogP ≤ 53.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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CID 52942123
4-amino-N-[2-(hydroxyamino)-2-oxo-1-(4-pyrazol-1-ylphenyl)ethyl]benzamide
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Frequently Asked Questions

What is the IUPAC name of N-[(E)-3-(3-hydroxypropylamino)-3-oxo-1-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-1-en-2-yl]benzamide?
The IUPAC name of N-[(E)-3-(3-hydroxypropylamino)-3-oxo-1-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-1-en-2-yl]benzamide (CID 2319566) is N-[(E)-3-(3-hydroxypropylamino)-3-oxo-1-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-1-en-2-yl]benzamide.
What is the SMILES notation for N-[(E)-3-(3-hydroxypropylamino)-3-oxo-1-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-1-en-2-yl]benzamide?
The canonical SMILES for N-[(E)-3-(3-hydroxypropylamino)-3-oxo-1-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-1-en-2-yl]benzamide is O=C(NCCCO)/C(=C\c1cn(-c2ccccc2)nc1-c1cccnc1)NC(=O)c1ccccc1.
What is the InChIKey of N-[(E)-3-(3-hydroxypropylamino)-3-oxo-1-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-1-en-2-yl]benzamide?
The InChIKey is QTEPBSJNYWHQIH-JJIBRWJFSA-N. The full InChI is InChI=1S/C27H25N5O3/c33-16-8-15-29-27(35)24(30-26(34)20-9-3-1-4-10-20)17-22-19-32(23-12-5-2-6-13-23)31-25(22)21-11-7-14-28-18-21/h1-7,9-14,17-19,33H,8,15-16H2,(H,29,35)(H,30,34)/b24-17+.
What are the key properties of N-[(E)-3-(3-hydroxypropylamino)-3-oxo-1-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-1-en-2-yl]benzamide?
N-[(E)-3-(3-hydroxypropylamino)-3-oxo-1-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-1-en-2-yl]benzamide has a molecular weight of 467.53 g/mol, XLogP of 3.20, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-3-(3-hydroxypropylamino)-3-oxo-1-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-1-en-2-yl]benzamide is sourced from PubChem (CID 2319566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).