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

C31H31N5O2 — CID 12027751

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

N-[(Z)-3-(2-ethylpiperidin-1-yl)-3-oxo-1-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-1-en-2-yl]benzamide (PubChem CID 12027751) has the molecular formula C31H31N5O2 and a molecular weight of 505.62 g/mol. Its IUPAC name is N-[(Z)-3-(2-ethylpiperidin-1-yl)-3-oxo-1-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(Z)-3-(2-ethylpiperidin-1-yl)-3-oxo-1-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-1-en-2-yl]benzamide
• PubChem CID: 12027751
• Molecular Formula: C31H31N5O2
• Molecular Weight: 505.62 g/mol
• Exact Mass: 505.25
• IUPAC Name: N-[(Z)-3-(2-ethylpiperidin-1-yl)-3-oxo-1-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-1-en-2-yl]benzamide
• SMILES: CCC1CCCCN1C(=O)/C(=C/c1cn(-c2ccccc2)nc1-c1cccnc1)NC(=O)c1ccccc1
• InChI: InChI=1S/C31H31N5O2/c1-2-26-15-9-10-19-35(26)31(38)28(33-30(37)23-12-5-3-6-13-23)20-25-22-36(27-16-7-4-8-17-27)34-29(25)24-14-11-18-32-21-24/h3-8,11-14,16-18,20-22,26H,2,9-10,15,19H2,1H3,(H,33,37)/b28-20-
• InChIKey: NHVMSTLGXQFUOF-RRAHZORUSA-N
• XLogP: 5.50
• TPSA: 80.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.62
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-3-(2-ethylpiperidin-1-yl)-3-oxo-1-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-1-en-2-yl]benzamide?

The IUPAC name of N-[(Z)-3-(2-ethylpiperidin-1-yl)-3-oxo-1-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-1-en-2-yl]benzamide (CID 12027751) is N-[(Z)-3-(2-ethylpiperidin-1-yl)-3-oxo-1-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-1-en-2-yl]benzamide.

What is the SMILES notation for N-[(Z)-3-(2-ethylpiperidin-1-yl)-3-oxo-1-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-1-en-2-yl]benzamide?

The canonical SMILES for N-[(Z)-3-(2-ethylpiperidin-1-yl)-3-oxo-1-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-1-en-2-yl]benzamide is CCC1CCCCN1C(=O)/C(=C/c1cn(-c2ccccc2)nc1-c1cccnc1)NC(=O)c1ccccc1.

What is the InChIKey of N-[(Z)-3-(2-ethylpiperidin-1-yl)-3-oxo-1-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-1-en-2-yl]benzamide?

The InChIKey is NHVMSTLGXQFUOF-RRAHZORUSA-N. The full InChI is InChI=1S/C31H31N5O2/c1-2-26-15-9-10-19-35(26)31(38)28(33-30(37)23-12-5-3-6-13-23)20-25-22-36(27-16-7-4-8-17-27)34-29(25)24-14-11-18-32-21-24/h3-8,11-14,16-18,20-22,26H,2,9-10,15,19H2,1H3,(H,33,37)/b28-20-.

What are the key properties of N-[(Z)-3-(2-ethylpiperidin-1-yl)-3-oxo-1-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-1-en-2-yl]benzamide?

N-[(Z)-3-(2-ethylpiperidin-1-yl)-3-oxo-1-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-1-en-2-yl]benzamide has a molecular weight of 505.62 g/mol, XLogP of 5.50, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-3-(2-ethylpiperidin-1-yl)-3-oxo-1-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-1-en-2-yl]benzamide is sourced from PubChem (CID 12027751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).