(E)-1-[3-(3-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-3-(4-ethoxyphenyl)-2-phenylprop-2-en-1-one

C29H26ClN3O2 — CID 108750067

About (E)-1-[3-(3-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-3-(4-ethoxyphenyl)-2-phenylprop-2-en-1-one

(E)-1-[3-(3-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-3-(4-ethoxyphenyl)-2-phenylprop-2-en-1-one (PubChem CID 108750067) has the molecular formula C29H26ClN3O2 and a molecular weight of 484.00 g/mol. Its IUPAC name is (E)-1-[3-(3-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-3-(4-ethoxyphenyl)-2-phenylprop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-1-[3-(3-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-3-(4-ethoxyphenyl)-2-phenylprop-2-en-1-one
• PubChem CID: 108750067
• Molecular Formula: C29H26ClN3O2
• Molecular Weight: 484.00 g/mol
• Exact Mass: 483.17
• IUPAC Name: (E)-1-[3-(3-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-3-(4-ethoxyphenyl)-2-phenylprop-2-en-1-one
• SMILES: CCOc1ccc(/C=C(/C(=O)N2CCc3[nH]nc(-c4cccc(Cl)c4)c3C2)c2ccccc2)cc1
• InChI: InChI=1S/C29H26ClN3O2/c1-2-35-24-13-11-20(12-14-24)17-25(21-7-4-3-5-8-21)29(34)33-16-15-27-26(19-33)28(32-31-27)22-9-6-10-23(30)18-22/h3-14,17-18H,2,15-16,19H2,1H3,(H,31,32)/b25-17+
• InChIKey: VGQCILLSJVMMBO-KOEQRZSOSA-N
• XLogP: 6.25
• TPSA: 58.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.00
LogP ≤ 5	6.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-1-[3-(3-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-3-(4-ethoxyphenyl)-2-phenylprop-2-en-1-one?

The IUPAC name of (E)-1-[3-(3-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-3-(4-ethoxyphenyl)-2-phenylprop-2-en-1-one (CID 108750067) is (E)-1-[3-(3-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-3-(4-ethoxyphenyl)-2-phenylprop-2-en-1-one.

What is the SMILES notation for (E)-1-[3-(3-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-3-(4-ethoxyphenyl)-2-phenylprop-2-en-1-one?

The canonical SMILES for (E)-1-[3-(3-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-3-(4-ethoxyphenyl)-2-phenylprop-2-en-1-one is CCOc1ccc(/C=C(/C(=O)N2CCc3[nH]nc(-c4cccc(Cl)c4)c3C2)c2ccccc2)cc1.

What is the InChIKey of (E)-1-[3-(3-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-3-(4-ethoxyphenyl)-2-phenylprop-2-en-1-one?

The InChIKey is VGQCILLSJVMMBO-KOEQRZSOSA-N. The full InChI is InChI=1S/C29H26ClN3O2/c1-2-35-24-13-11-20(12-14-24)17-25(21-7-4-3-5-8-21)29(34)33-16-15-27-26(19-33)28(32-31-27)22-9-6-10-23(30)18-22/h3-14,17-18H,2,15-16,19H2,1H3,(H,31,32)/b25-17+.

What are the key properties of (E)-1-[3-(3-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-3-(4-ethoxyphenyl)-2-phenylprop-2-en-1-one?

(E)-1-[3-(3-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-3-(4-ethoxyphenyl)-2-phenylprop-2-en-1-one has a molecular weight of 484.00 g/mol, XLogP of 6.25, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-1-[3-(3-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-3-(4-ethoxyphenyl)-2-phenylprop-2-en-1-one is sourced from PubChem (CID 108750067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).