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

C36H33N5O3 — CID 118168992

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

1-[3,4-bis(hydroxymethyl)-1-tritylpyrazolo[4,3-c]pyridin-6-yl]-3-(1-phenylethyl)urea (PubChem CID 118168992) has the molecular formula C36H33N5O3 and a molecular weight of 583.69 g/mol. Its IUPAC name is 1-[3,4-bis(hydroxymethyl)-1-tritylpyrazolo[4,3-c]pyridin-6-yl]-3-(1-phenylethyl)urea.

Molecular Properties

• Compound Name: 1-[3,4-bis(hydroxymethyl)-1-tritylpyrazolo[4,3-c]pyridin-6-yl]-3-(1-phenylethyl)urea
• PubChem CID: 118168992
• Molecular Formula: C36H33N5O3
• Molecular Weight: 583.69 g/mol
• Exact Mass: 583.26
• IUPAC Name: 1-[3,4-bis(hydroxymethyl)-1-tritylpyrazolo[4,3-c]pyridin-6-yl]-3-(1-phenylethyl)urea
• SMILES: CC(NC(=O)Nc1cc2c(c(CO)n1)c(CO)nn2C(c1ccccc1)(c1ccccc1)c1ccccc1)c1ccccc1
• InChI: InChI=1S/C36H33N5O3/c1-25(26-14-6-2-7-15-26)37-35(44)39-33-22-32-34(30(23-42)38-33)31(24-43)40-41(32)36(27-16-8-3-9-17-27,28-18-10-4-11-19-28)29-20-12-5-13-21-29/h2-22,25,42-43H,23-24H2,1H3,(H2,37,38,39,44)
• InChIKey: XVFCVTBURRJZKZ-UHFFFAOYSA-N
• XLogP: 6.14
• TPSA: 112.30 Ų
• H-Bond Donors: 4
• 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	6.14
H-Bond Donors ≤ 5	4
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-[3,4-bis(hydroxymethyl)-1-tritylpyrazolo[4,3-c]pyridin-6-yl]-3-(1-phenylethyl)urea?

The IUPAC name of 1-[3,4-bis(hydroxymethyl)-1-tritylpyrazolo[4,3-c]pyridin-6-yl]-3-(1-phenylethyl)urea (CID 118168992) is 1-[3,4-bis(hydroxymethyl)-1-tritylpyrazolo[4,3-c]pyridin-6-yl]-3-(1-phenylethyl)urea.

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

The canonical SMILES for 1-[3,4-bis(hydroxymethyl)-1-tritylpyrazolo[4,3-c]pyridin-6-yl]-3-(1-phenylethyl)urea is CC(NC(=O)Nc1cc2c(c(CO)n1)c(CO)nn2C(c1ccccc1)(c1ccccc1)c1ccccc1)c1ccccc1.

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

The InChIKey is XVFCVTBURRJZKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H33N5O3/c1-25(26-14-6-2-7-15-26)37-35(44)39-33-22-32-34(30(23-42)38-33)31(24-43)40-41(32)36(27-16-8-3-9-17-27,28-18-10-4-11-19-28)29-20-12-5-13-21-29/h2-22,25,42-43H,23-24H2,1H3,(H2,37,38,39,44).

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

1-[3,4-bis(hydroxymethyl)-1-tritylpyrazolo[4,3-c]pyridin-6-yl]-3-(1-phenylethyl)urea has a molecular weight of 583.69 g/mol, XLogP of 6.14, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3,4-bis(hydroxymethyl)-1-tritylpyrazolo[4,3-c]pyridin-6-yl]-3-(1-phenylethyl)urea is sourced from PubChem (CID 118168992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).