benzyl N-[3-[3-[1-(2-hydroxyethyl)pyrazol-3-yl]-1-(oxan-2-yl)indazol-5-yl]oxypropyl]carbamate

C28H33N5O5 — CID 166836137

About benzyl N-[3-[3-[1-(2-hydroxyethyl)pyrazol-3-yl]-1-(oxan-2-yl)indazol-5-yl]oxypropyl]carbamate

benzyl N-[3-[3-[1-(2-hydroxyethyl)pyrazol-3-yl]-1-(oxan-2-yl)indazol-5-yl]oxypropyl]carbamate (PubChem CID 166836137) has the molecular formula C28H33N5O5 and a molecular weight of 519.60 g/mol. Its IUPAC name is benzyl N-[3-[3-[1-(2-hydroxyethyl)pyrazol-3-yl]-1-(oxan-2-yl)indazol-5-yl]oxypropyl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[3-[3-[1-(2-hydroxyethyl)pyrazol-3-yl]-1-(oxan-2-yl)indazol-5-yl]oxypropyl]carbamate
• PubChem CID: 166836137
• Molecular Formula: C28H33N5O5
• Molecular Weight: 519.60 g/mol
• Exact Mass: 519.25
• IUPAC Name: benzyl N-[3-[3-[1-(2-hydroxyethyl)pyrazol-3-yl]-1-(oxan-2-yl)indazol-5-yl]oxypropyl]carbamate
• SMILES: O=C(NCCCOc1ccc2c(c1)c(-c1ccn(CCO)n1)nn2C1CCCCO1)OCc1ccccc1
• InChI: InChI=1S/C28H33N5O5/c34-16-15-32-14-12-24(30-32)27-23-19-22(10-11-25(23)33(31-27)26-9-4-5-17-37-26)36-18-6-13-29-28(35)38-20-21-7-2-1-3-8-21/h1-3,7-8,10-12,14,19,26,34H,4-6,9,13,15-18,20H2,(H,29,35)
• InChIKey: BQUAOZZNDHCPNJ-UHFFFAOYSA-N
• XLogP: 4.29
• TPSA: 112.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.60
LogP ≤ 5	4.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl N-[3-[3-[1-(2-hydroxyethyl)pyrazol-3-yl]-1-(oxan-2-yl)indazol-5-yl]oxypropyl]carbamate?

The IUPAC name of benzyl N-[3-[3-[1-(2-hydroxyethyl)pyrazol-3-yl]-1-(oxan-2-yl)indazol-5-yl]oxypropyl]carbamate (CID 166836137) is benzyl N-[3-[3-[1-(2-hydroxyethyl)pyrazol-3-yl]-1-(oxan-2-yl)indazol-5-yl]oxypropyl]carbamate.

What is the SMILES notation for benzyl N-[3-[3-[1-(2-hydroxyethyl)pyrazol-3-yl]-1-(oxan-2-yl)indazol-5-yl]oxypropyl]carbamate?

The canonical SMILES for benzyl N-[3-[3-[1-(2-hydroxyethyl)pyrazol-3-yl]-1-(oxan-2-yl)indazol-5-yl]oxypropyl]carbamate is O=C(NCCCOc1ccc2c(c1)c(-c1ccn(CCO)n1)nn2C1CCCCO1)OCc1ccccc1.

What is the InChIKey of benzyl N-[3-[3-[1-(2-hydroxyethyl)pyrazol-3-yl]-1-(oxan-2-yl)indazol-5-yl]oxypropyl]carbamate?

The InChIKey is BQUAOZZNDHCPNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N5O5/c34-16-15-32-14-12-24(30-32)27-23-19-22(10-11-25(23)33(31-27)26-9-4-5-17-37-26)36-18-6-13-29-28(35)38-20-21-7-2-1-3-8-21/h1-3,7-8,10-12,14,19,26,34H,4-6,9,13,15-18,20H2,(H,29,35).

What are the key properties of benzyl N-[3-[3-[1-(2-hydroxyethyl)pyrazol-3-yl]-1-(oxan-2-yl)indazol-5-yl]oxypropyl]carbamate?

benzyl N-[3-[3-[1-(2-hydroxyethyl)pyrazol-3-yl]-1-(oxan-2-yl)indazol-5-yl]oxypropyl]carbamate has a molecular weight of 519.60 g/mol, XLogP of 4.29, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[3-[3-[1-(2-hydroxyethyl)pyrazol-3-yl]-1-(oxan-2-yl)indazol-5-yl]oxypropyl]carbamate is sourced from PubChem (CID 166836137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).