1-[4-(hydroxymethyl)-3-methoxy-1-tritylpyrazolo[4,3-c]pyridin-6-yl]-3-(1-phenylethyl)urea

C36H33N5O3 — CID 118271830

About 1-[4-(hydroxymethyl)-3-methoxy-1-tritylpyrazolo[4,3-c]pyridin-6-yl]-3-(1-phenylethyl)urea

1-[4-(hydroxymethyl)-3-methoxy-1-tritylpyrazolo[4,3-c]pyridin-6-yl]-3-(1-phenylethyl)urea (PubChem CID 118271830) has the molecular formula C36H33N5O3 and a molecular weight of 583.69 g/mol. Its IUPAC name is 1-[4-(hydroxymethyl)-3-methoxy-1-tritylpyrazolo[4,3-c]pyridin-6-yl]-3-(1-phenylethyl)urea.

Molecular Properties

• Compound Name: 1-[4-(hydroxymethyl)-3-methoxy-1-tritylpyrazolo[4,3-c]pyridin-6-yl]-3-(1-phenylethyl)urea
• PubChem CID: 118271830
• Molecular Formula: C36H33N5O3
• Molecular Weight: 583.69 g/mol
• Exact Mass: 583.26
• IUPAC Name: 1-[4-(hydroxymethyl)-3-methoxy-1-tritylpyrazolo[4,3-c]pyridin-6-yl]-3-(1-phenylethyl)urea
• SMILES: COc1nn(C(c2ccccc2)(c2ccccc2)c2ccccc2)c2cc(NC(=O)NC(C)c3ccccc3)nc(CO)c12
• InChI: InChI=1S/C36H33N5O3/c1-25(26-15-7-3-8-16-26)37-35(43)39-32-23-31-33(30(24-42)38-32)34(44-2)40-41(31)36(27-17-9-4-10-18-27,28-19-11-5-12-20-28)29-21-13-6-14-22-29/h3-23,25,42H,24H2,1-2H3,(H2,37,38,39,43)
• InChIKey: SDJRSWBOQRWONG-UHFFFAOYSA-N
• XLogP: 6.66
• TPSA: 101.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.69
LogP ≤ 5	6.66
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-(hydroxymethyl)-3-methoxy-1-tritylpyrazolo[4,3-c]pyridin-6-yl]-3-(1-phenylethyl)urea?

The IUPAC name of 1-[4-(hydroxymethyl)-3-methoxy-1-tritylpyrazolo[4,3-c]pyridin-6-yl]-3-(1-phenylethyl)urea (CID 118271830) is 1-[4-(hydroxymethyl)-3-methoxy-1-tritylpyrazolo[4,3-c]pyridin-6-yl]-3-(1-phenylethyl)urea.

What is the SMILES notation for 1-[4-(hydroxymethyl)-3-methoxy-1-tritylpyrazolo[4,3-c]pyridin-6-yl]-3-(1-phenylethyl)urea?

The canonical SMILES for 1-[4-(hydroxymethyl)-3-methoxy-1-tritylpyrazolo[4,3-c]pyridin-6-yl]-3-(1-phenylethyl)urea is COc1nn(C(c2ccccc2)(c2ccccc2)c2ccccc2)c2cc(NC(=O)NC(C)c3ccccc3)nc(CO)c12.

What is the InChIKey of 1-[4-(hydroxymethyl)-3-methoxy-1-tritylpyrazolo[4,3-c]pyridin-6-yl]-3-(1-phenylethyl)urea?

The InChIKey is SDJRSWBOQRWONG-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H33N5O3/c1-25(26-15-7-3-8-16-26)37-35(43)39-32-23-31-33(30(24-42)38-32)34(44-2)40-41(31)36(27-17-9-4-10-18-27,28-19-11-5-12-20-28)29-21-13-6-14-22-29/h3-23,25,42H,24H2,1-2H3,(H2,37,38,39,43).

What are the key properties of 1-[4-(hydroxymethyl)-3-methoxy-1-tritylpyrazolo[4,3-c]pyridin-6-yl]-3-(1-phenylethyl)urea?

1-[4-(hydroxymethyl)-3-methoxy-1-tritylpyrazolo[4,3-c]pyridin-6-yl]-3-(1-phenylethyl)urea has a molecular weight of 583.69 g/mol, XLogP of 6.66, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(hydroxymethyl)-3-methoxy-1-tritylpyrazolo[4,3-c]pyridin-6-yl]-3-(1-phenylethyl)urea is sourced from PubChem (CID 118271830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).