tert-butyl N-[5-chloro-3-[1-[(1-methyl-4-nitroindazol-6-yl)methoxy]propan-2-ylcarbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate

C25H29ClN8O6 — CID 155103118

About tert-butyl N-[5-chloro-3-[1-[(1-methyl-4-nitroindazol-6-yl)methoxy]propan-2-ylcarbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate

tert-butyl N-[5-chloro-3-[1-[(1-methyl-4-nitroindazol-6-yl)methoxy]propan-2-ylcarbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate (PubChem CID 155103118) has the molecular formula C25H29ClN8O6 and a molecular weight of 573.01 g/mol. Its IUPAC name is tert-butyl N-[5-chloro-3-[1-[(1-methyl-4-nitroindazol-6-yl)methoxy]propan-2-ylcarbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate.

Molecular Properties

• Compound Name: tert-butyl N-[5-chloro-3-[1-[(1-methyl-4-nitroindazol-6-yl)methoxy]propan-2-ylcarbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate
• PubChem CID: 155103118
• Molecular Formula: C25H29ClN8O6
• Molecular Weight: 573.01 g/mol
• Exact Mass: 572.19
• IUPAC Name: tert-butyl N-[5-chloro-3-[1-[(1-methyl-4-nitroindazol-6-yl)methoxy]propan-2-ylcarbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate
• SMILES: CC(COCc1cc([N+](=O)[O-])c2cnn(C)c2c1)NC(=O)c1cnn2c(N(C)C(=O)OC(C)(C)C)cc(Cl)nc12
• InChI: InChI=1S/C25H29ClN8O6/c1-14(12-39-13-15-7-18-16(10-27-32(18)6)19(8-15)34(37)38)29-23(35)17-11-28-33-21(9-20(26)30-22(17)33)31(5)24(36)40-25(2,3)4/h7-11,14H,12-13H2,1-6H3,(H,29,35)
• InChIKey: JIWKFXPUZMQNJA-UHFFFAOYSA-N
• XLogP: 3.88
• TPSA: 159.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.01
LogP ≤ 5	3.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-chloro-3-[1-[(1-methyl-4-nitroindazol-6-yl)methoxy]propan-2-ylcarbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate?

The IUPAC name of tert-butyl N-[5-chloro-3-[1-[(1-methyl-4-nitroindazol-6-yl)methoxy]propan-2-ylcarbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate (CID 155103118) is tert-butyl N-[5-chloro-3-[1-[(1-methyl-4-nitroindazol-6-yl)methoxy]propan-2-ylcarbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate.

What is the SMILES notation for tert-butyl N-[5-chloro-3-[1-[(1-methyl-4-nitroindazol-6-yl)methoxy]propan-2-ylcarbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate?

The canonical SMILES for tert-butyl N-[5-chloro-3-[1-[(1-methyl-4-nitroindazol-6-yl)methoxy]propan-2-ylcarbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate is CC(COCc1cc([N+](=O)[O-])c2cnn(C)c2c1)NC(=O)c1cnn2c(N(C)C(=O)OC(C)(C)C)cc(Cl)nc12.

What is the InChIKey of tert-butyl N-[5-chloro-3-[1-[(1-methyl-4-nitroindazol-6-yl)methoxy]propan-2-ylcarbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate?

The InChIKey is JIWKFXPUZMQNJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29ClN8O6/c1-14(12-39-13-15-7-18-16(10-27-32(18)6)19(8-15)34(37)38)29-23(35)17-11-28-33-21(9-20(26)30-22(17)33)31(5)24(36)40-25(2,3)4/h7-11,14H,12-13H2,1-6H3,(H,29,35).

What are the key properties of tert-butyl N-[5-chloro-3-[1-[(1-methyl-4-nitroindazol-6-yl)methoxy]propan-2-ylcarbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate?

tert-butyl N-[5-chloro-3-[1-[(1-methyl-4-nitroindazol-6-yl)methoxy]propan-2-ylcarbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate has a molecular weight of 573.01 g/mol, XLogP of 3.88, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[5-chloro-3-[1-[(1-methyl-4-nitroindazol-6-yl)methoxy]propan-2-ylcarbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate is sourced from PubChem (CID 155103118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).