3-ethoxy-N-[[4-(hydroxymethyl)-1H-pyrazolo[4,5-c]pyridin-7-yl]methyl]-N-methyl-4-(3-phosphanylphenyl)benzamide

C24H25N4O3P — CID 170400492

About 3-ethoxy-N-[[4-(hydroxymethyl)-1H-pyrazolo[4,5-c]pyridin-7-yl]methyl]-N-methyl-4-(3-phosphanylphenyl)benzamide

3-ethoxy-N-[[4-(hydroxymethyl)-1H-pyrazolo[4,5-c]pyridin-7-yl]methyl]-N-methyl-4-(3-phosphanylphenyl)benzamide (PubChem CID 170400492) has the molecular formula C24H25N4O3P and a molecular weight of 448.46 g/mol. Its IUPAC name is 3-ethoxy-N-[[4-(hydroxymethyl)-1H-pyrazolo[4,5-c]pyridin-7-yl]methyl]-N-methyl-4-(3-phosphanylphenyl)benzamide.

Molecular Properties

• Compound Name: 3-ethoxy-N-[[4-(hydroxymethyl)-1H-pyrazolo[4,5-c]pyridin-7-yl]methyl]-N-methyl-4-(3-phosphanylphenyl)benzamide
• PubChem CID: 170400492
• Molecular Formula: C24H25N4O3P
• Molecular Weight: 448.46 g/mol
• Exact Mass: 448.17
• IUPAC Name: 3-ethoxy-N-[[4-(hydroxymethyl)-1H-pyrazolo[4,5-c]pyridin-7-yl]methyl]-N-methyl-4-(3-phosphanylphenyl)benzamide
• SMILES: CCOc1cc(C(=O)N(C)Cc2cnc(CO)c3cn[nH]c23)ccc1-c1cccc(P)c1
• InChI: InChI=1S/C24H25N4O3P/c1-3-31-22-10-16(7-8-19(22)15-5-4-6-18(32)9-15)24(30)28(2)13-17-11-25-21(14-29)20-12-26-27-23(17)20/h4-12,29H,3,13-14,32H2,1-2H3,(H,26,27)
• InChIKey: AYACXSWUPPPINW-UHFFFAOYSA-N
• XLogP: 3.29
• TPSA: 91.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	448.46
LogP ≤ 5	3.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-N-[[4-(hydroxymethyl)-1H-pyrazolo[4,5-c]pyridin-7-yl]methyl]-N-methyl-4-(3-phosphanylphenyl)benzamide?

The IUPAC name of 3-ethoxy-N-[[4-(hydroxymethyl)-1H-pyrazolo[4,5-c]pyridin-7-yl]methyl]-N-methyl-4-(3-phosphanylphenyl)benzamide (CID 170400492) is 3-ethoxy-N-[[4-(hydroxymethyl)-1H-pyrazolo[4,5-c]pyridin-7-yl]methyl]-N-methyl-4-(3-phosphanylphenyl)benzamide.

What is the SMILES notation for 3-ethoxy-N-[[4-(hydroxymethyl)-1H-pyrazolo[4,5-c]pyridin-7-yl]methyl]-N-methyl-4-(3-phosphanylphenyl)benzamide?

The canonical SMILES for 3-ethoxy-N-[[4-(hydroxymethyl)-1H-pyrazolo[4,5-c]pyridin-7-yl]methyl]-N-methyl-4-(3-phosphanylphenyl)benzamide is CCOc1cc(C(=O)N(C)Cc2cnc(CO)c3cn[nH]c23)ccc1-c1cccc(P)c1.

What is the InChIKey of 3-ethoxy-N-[[4-(hydroxymethyl)-1H-pyrazolo[4,5-c]pyridin-7-yl]methyl]-N-methyl-4-(3-phosphanylphenyl)benzamide?

The InChIKey is AYACXSWUPPPINW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N4O3P/c1-3-31-22-10-16(7-8-19(22)15-5-4-6-18(32)9-15)24(30)28(2)13-17-11-25-21(14-29)20-12-26-27-23(17)20/h4-12,29H,3,13-14,32H2,1-2H3,(H,26,27).

What are the key properties of 3-ethoxy-N-[[4-(hydroxymethyl)-1H-pyrazolo[4,5-c]pyridin-7-yl]methyl]-N-methyl-4-(3-phosphanylphenyl)benzamide?

3-ethoxy-N-[[4-(hydroxymethyl)-1H-pyrazolo[4,5-c]pyridin-7-yl]methyl]-N-methyl-4-(3-phosphanylphenyl)benzamide has a molecular weight of 448.46 g/mol, XLogP of 3.29, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-ethoxy-N-[[4-(hydroxymethyl)-1H-pyrazolo[4,5-c]pyridin-7-yl]methyl]-N-methyl-4-(3-phosphanylphenyl)benzamide is sourced from PubChem (CID 170400492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).