3,5-dichloro-N-[1-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-3-oxo-3-(pyridin-2-ylmethylamino)prop-1-en-2-yl]benzamide

C31H22Cl3N5O2 — CID 3587562

About 3,5-dichloro-N-[1-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-3-oxo-3-(pyridin-2-ylmethylamino)prop-1-en-2-yl]benzamide

3,5-dichloro-N-[1-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-3-oxo-3-(pyridin-2-ylmethylamino)prop-1-en-2-yl]benzamide (PubChem CID 3587562) has the molecular formula C31H22Cl3N5O2 and a molecular weight of 602.91 g/mol. Its IUPAC name is 3,5-dichloro-N-[1-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-3-oxo-3-(pyridin-2-ylmethylamino)prop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: 3,5-dichloro-N-[1-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-3-oxo-3-(pyridin-2-ylmethylamino)prop-1-en-2-yl]benzamide
• PubChem CID: 3587562
• Molecular Formula: C31H22Cl3N5O2
• Molecular Weight: 602.91 g/mol
• Exact Mass: 601.08
• IUPAC Name: 3,5-dichloro-N-[1-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-3-oxo-3-(pyridin-2-ylmethylamino)prop-1-en-2-yl]benzamide
• SMILES: O=C(NCc1ccccn1)C(=Cc1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1)NC(=O)c1cc(Cl)cc(Cl)c1
• InChI: InChI=1S/C31H22Cl3N5O2/c32-23-11-9-20(10-12-23)29-22(19-39(38-29)27-7-2-1-3-8-27)16-28(31(41)36-18-26-6-4-5-13-35-26)37-30(40)21-14-24(33)17-25(34)15-21/h1-17,19H,18H2,(H,36,41)(H,37,40)
• InChIKey: GNNWPEPULCYGNG-UHFFFAOYSA-N
• XLogP: 6.98
• TPSA: 88.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.91
LogP ≤ 5	6.98
H-Bond Donors ≤ 5	2
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 3,5-dichloro-N-[1-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-3-oxo-3-(pyridin-2-ylmethylamino)prop-1-en-2-yl]benzamide?

The IUPAC name of 3,5-dichloro-N-[1-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-3-oxo-3-(pyridin-2-ylmethylamino)prop-1-en-2-yl]benzamide (CID 3587562) is 3,5-dichloro-N-[1-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-3-oxo-3-(pyridin-2-ylmethylamino)prop-1-en-2-yl]benzamide.

What is the SMILES notation for 3,5-dichloro-N-[1-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-3-oxo-3-(pyridin-2-ylmethylamino)prop-1-en-2-yl]benzamide?

The canonical SMILES for 3,5-dichloro-N-[1-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-3-oxo-3-(pyridin-2-ylmethylamino)prop-1-en-2-yl]benzamide is O=C(NCc1ccccn1)C(=Cc1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1)NC(=O)c1cc(Cl)cc(Cl)c1.

What is the InChIKey of 3,5-dichloro-N-[1-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-3-oxo-3-(pyridin-2-ylmethylamino)prop-1-en-2-yl]benzamide?

The InChIKey is GNNWPEPULCYGNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H22Cl3N5O2/c32-23-11-9-20(10-12-23)29-22(19-39(38-29)27-7-2-1-3-8-27)16-28(31(41)36-18-26-6-4-5-13-35-26)37-30(40)21-14-24(33)17-25(34)15-21/h1-17,19H,18H2,(H,36,41)(H,37,40).

What are the key properties of 3,5-dichloro-N-[1-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-3-oxo-3-(pyridin-2-ylmethylamino)prop-1-en-2-yl]benzamide?

3,5-dichloro-N-[1-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-3-oxo-3-(pyridin-2-ylmethylamino)prop-1-en-2-yl]benzamide has a molecular weight of 602.91 g/mol, XLogP of 6.98, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3,5-dichloro-N-[1-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-3-oxo-3-(pyridin-2-ylmethylamino)prop-1-en-2-yl]benzamide is sourced from PubChem (CID 3587562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).