tert-butyl N-[3-[3-[3-[3-chloropropyl-(2-nitrophenyl)sulfonylamino]phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]oxypropyl]carbamate

C29H33ClN6O7S — CID 90448137

About tert-butyl N-[3-[3-[3-[3-chloropropyl-(2-nitrophenyl)sulfonylamino]phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]oxypropyl]carbamate

tert-butyl N-[3-[3-[3-[3-chloropropyl-(2-nitrophenyl)sulfonylamino]phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]oxypropyl]carbamate (PubChem CID 90448137) has the molecular formula C29H33ClN6O7S and a molecular weight of 645.14 g/mol. Its IUPAC name is tert-butyl N-[3-[3-[3-[3-chloropropyl-(2-nitrophenyl)sulfonylamino]phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]oxypropyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[3-[3-[3-[3-chloropropyl-(2-nitrophenyl)sulfonylamino]phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]oxypropyl]carbamate
• PubChem CID: 90448137
• Molecular Formula: C29H33ClN6O7S
• Molecular Weight: 645.14 g/mol
• Exact Mass: 644.18
• IUPAC Name: tert-butyl N-[3-[3-[3-[3-chloropropyl-(2-nitrophenyl)sulfonylamino]phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]oxypropyl]carbamate
• SMILES: CC(C)(C)OC(=O)NCCCOc1ccn2ncc(-c3cccc(N(CCCCl)S(=O)(=O)c4ccccc4[N+](=O)[O-])c3)c2n1
• InChI: InChI=1S/C29H33ClN6O7S/c1-29(2,3)43-28(37)31-15-8-18-42-26-13-17-34-27(33-26)23(20-32-34)21-9-6-10-22(19-21)35(16-7-14-30)44(40,41)25-12-5-4-11-24(25)36(38)39/h4-6,9-13,17,19-20H,7-8,14-16,18H2,1-3H3,(H,31,37)
• InChIKey: XNJBRKXBEAIZNE-UHFFFAOYSA-N
• XLogP: 5.42
• TPSA: 158.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	645.14
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'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-[3-[3-[3-[3-chloropropyl-(2-nitrophenyl)sulfonylamino]phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]oxypropyl]carbamate?

The IUPAC name of tert-butyl N-[3-[3-[3-[3-chloropropyl-(2-nitrophenyl)sulfonylamino]phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]oxypropyl]carbamate (CID 90448137) is tert-butyl N-[3-[3-[3-[3-chloropropyl-(2-nitrophenyl)sulfonylamino]phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]oxypropyl]carbamate.

What is the SMILES notation for tert-butyl N-[3-[3-[3-[3-chloropropyl-(2-nitrophenyl)sulfonylamino]phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]oxypropyl]carbamate?

The canonical SMILES for tert-butyl N-[3-[3-[3-[3-chloropropyl-(2-nitrophenyl)sulfonylamino]phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]oxypropyl]carbamate is CC(C)(C)OC(=O)NCCCOc1ccn2ncc(-c3cccc(N(CCCCl)S(=O)(=O)c4ccccc4[N+](=O)[O-])c3)c2n1.

What is the InChIKey of tert-butyl N-[3-[3-[3-[3-chloropropyl-(2-nitrophenyl)sulfonylamino]phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]oxypropyl]carbamate?

The InChIKey is XNJBRKXBEAIZNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33ClN6O7S/c1-29(2,3)43-28(37)31-15-8-18-42-26-13-17-34-27(33-26)23(20-32-34)21-9-6-10-22(19-21)35(16-7-14-30)44(40,41)25-12-5-4-11-24(25)36(38)39/h4-6,9-13,17,19-20H,7-8,14-16,18H2,1-3H3,(H,31,37).

What are the key properties of tert-butyl N-[3-[3-[3-[3-chloropropyl-(2-nitrophenyl)sulfonylamino]phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]oxypropyl]carbamate?

tert-butyl N-[3-[3-[3-[3-chloropropyl-(2-nitrophenyl)sulfonylamino]phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]oxypropyl]carbamate has a molecular weight of 645.14 g/mol, XLogP of 5.42, 13 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[3-[3-[3-[3-chloropropyl-(2-nitrophenyl)sulfonylamino]phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]oxypropyl]carbamate is sourced from PubChem (CID 90448137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).