[3-[[4-(3-chlorophenyl)-3-ethoxybenzoyl]-methylamino]-3-(1H-pyrazolo[4,3-c]pyridin-7-yl)propyl]-diethyl-hydroxyazanium

C29H35ClN5O3+ — CID 177350331

About [3-[[4-(3-chlorophenyl)-3-ethoxybenzoyl]-methylamino]-3-(1H-pyrazolo[4,3-c]pyridin-7-yl)propyl]-diethyl-hydroxyazanium

[3-[[4-(3-chlorophenyl)-3-ethoxybenzoyl]-methylamino]-3-(1H-pyrazolo[4,3-c]pyridin-7-yl)propyl]-diethyl-hydroxyazanium (PubChem CID 177350331) has the molecular formula C29H35ClN5O3+ and a molecular weight of 537.08 g/mol. Its IUPAC name is [3-[[4-(3-chlorophenyl)-3-ethoxybenzoyl]-methylamino]-3-(1H-pyrazolo[4,3-c]pyridin-7-yl)propyl]-diethyl-hydroxyazanium.

Molecular Properties

• Compound Name: [3-[[4-(3-chlorophenyl)-3-ethoxybenzoyl]-methylamino]-3-(1H-pyrazolo[4,3-c]pyridin-7-yl)propyl]-diethyl-hydroxyazanium
• PubChem CID: 177350331
• Molecular Formula: C29H35ClN5O3+
• Molecular Weight: 537.08 g/mol
• Exact Mass: 536.24
• IUPAC Name: [3-[[4-(3-chlorophenyl)-3-ethoxybenzoyl]-methylamino]-3-(1H-pyrazolo[4,3-c]pyridin-7-yl)propyl]-diethyl-hydroxyazanium
• SMILES: CCOc1cc(C(=O)N(C)C(CC[N+](O)(CC)CC)c2cncc3cn[nH]c23)ccc1-c1cccc(Cl)c1
• InChI: InChI=1S/C29H35ClN5O3/c1-5-35(37,6-2)14-13-26(25-19-31-17-22-18-32-33-28(22)25)34(4)29(36)21-11-12-24(27(16-21)38-7-3)20-9-8-10-23(30)15-20/h8-12,15-19,26,37H,5-7,13-14H2,1-4H3,(H,32,33)/q+1
• InChIKey: FSIPGQOFJSLTPB-UHFFFAOYSA-N
• XLogP: 6.13
• TPSA: 91.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.08
LogP ≤ 5	6.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-[[4-(3-chlorophenyl)-3-ethoxybenzoyl]-methylamino]-3-(1H-pyrazolo[4,3-c]pyridin-7-yl)propyl]-diethyl-hydroxyazanium?

The IUPAC name of [3-[[4-(3-chlorophenyl)-3-ethoxybenzoyl]-methylamino]-3-(1H-pyrazolo[4,3-c]pyridin-7-yl)propyl]-diethyl-hydroxyazanium (CID 177350331) is [3-[[4-(3-chlorophenyl)-3-ethoxybenzoyl]-methylamino]-3-(1H-pyrazolo[4,3-c]pyridin-7-yl)propyl]-diethyl-hydroxyazanium.

What is the SMILES notation for [3-[[4-(3-chlorophenyl)-3-ethoxybenzoyl]-methylamino]-3-(1H-pyrazolo[4,3-c]pyridin-7-yl)propyl]-diethyl-hydroxyazanium?

The canonical SMILES for [3-[[4-(3-chlorophenyl)-3-ethoxybenzoyl]-methylamino]-3-(1H-pyrazolo[4,3-c]pyridin-7-yl)propyl]-diethyl-hydroxyazanium is CCOc1cc(C(=O)N(C)C(CC[N+](O)(CC)CC)c2cncc3cn[nH]c23)ccc1-c1cccc(Cl)c1.

What is the InChIKey of [3-[[4-(3-chlorophenyl)-3-ethoxybenzoyl]-methylamino]-3-(1H-pyrazolo[4,3-c]pyridin-7-yl)propyl]-diethyl-hydroxyazanium?

The InChIKey is FSIPGQOFJSLTPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35ClN5O3/c1-5-35(37,6-2)14-13-26(25-19-31-17-22-18-32-33-28(22)25)34(4)29(36)21-11-12-24(27(16-21)38-7-3)20-9-8-10-23(30)15-20/h8-12,15-19,26,37H,5-7,13-14H2,1-4H3,(H,32,33)/q+1.

What are the key properties of [3-[[4-(3-chlorophenyl)-3-ethoxybenzoyl]-methylamino]-3-(1H-pyrazolo[4,3-c]pyridin-7-yl)propyl]-diethyl-hydroxyazanium?

[3-[[4-(3-chlorophenyl)-3-ethoxybenzoyl]-methylamino]-3-(1H-pyrazolo[4,3-c]pyridin-7-yl)propyl]-diethyl-hydroxyazanium has a molecular weight of 537.08 g/mol, XLogP of 6.13, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[[4-(3-chlorophenyl)-3-ethoxybenzoyl]-methylamino]-3-(1H-pyrazolo[4,3-c]pyridin-7-yl)propyl]-diethyl-hydroxyazanium is sourced from PubChem (CID 177350331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).