tert-butyl N-[3-[1-(6-benzyl-2-methyl-7-oxopyrazolo[1,5-c]pyrimidin-5-yl)propyl-(4-chlorobenzoyl)amino]propyl]carbamate

C32H38ClN5O4 — CID 68976708

About tert-butyl N-[3-[1-(6-benzyl-2-methyl-7-oxopyrazolo[1,5-c]pyrimidin-5-yl)propyl-(4-chlorobenzoyl)amino]propyl]carbamate

tert-butyl N-[3-[1-(6-benzyl-2-methyl-7-oxopyrazolo[1,5-c]pyrimidin-5-yl)propyl-(4-chlorobenzoyl)amino]propyl]carbamate (PubChem CID 68976708) has the molecular formula C32H38ClN5O4 and a molecular weight of 592.14 g/mol. Its IUPAC name is tert-butyl N-[3-[1-(6-benzyl-2-methyl-7-oxopyrazolo[1,5-c]pyrimidin-5-yl)propyl-(4-chlorobenzoyl)amino]propyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[3-[1-(6-benzyl-2-methyl-7-oxopyrazolo[1,5-c]pyrimidin-5-yl)propyl-(4-chlorobenzoyl)amino]propyl]carbamate
• PubChem CID: 68976708
• Molecular Formula: C32H38ClN5O4
• Molecular Weight: 592.14 g/mol
• Exact Mass: 591.26
• IUPAC Name: tert-butyl N-[3-[1-(6-benzyl-2-methyl-7-oxopyrazolo[1,5-c]pyrimidin-5-yl)propyl-(4-chlorobenzoyl)amino]propyl]carbamate
• SMILES: CCC(c1cc2cc(C)nn2c(=O)n1Cc1ccccc1)N(CCCNC(=O)OC(C)(C)C)C(=O)c1ccc(Cl)cc1
• InChI: InChI=1S/C32H38ClN5O4/c1-6-27(28-20-26-19-22(2)35-38(26)31(41)37(28)21-23-11-8-7-9-12-23)36(29(39)24-13-15-25(33)16-14-24)18-10-17-34-30(40)42-32(3,4)5/h7-9,11-16,19-20,27H,6,10,17-18,21H2,1-5H3,(H,34,40)
• InChIKey: RVFYZEAPZCXEKA-UHFFFAOYSA-N
• XLogP: 6.01
• TPSA: 97.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.14
LogP ≤ 5	6.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[1-(6-benzyl-2-methyl-7-oxopyrazolo[1,5-c]pyrimidin-5-yl)propyl-(4-chlorobenzoyl)amino]propyl]carbamate?

The IUPAC name of tert-butyl N-[3-[1-(6-benzyl-2-methyl-7-oxopyrazolo[1,5-c]pyrimidin-5-yl)propyl-(4-chlorobenzoyl)amino]propyl]carbamate (CID 68976708) is tert-butyl N-[3-[1-(6-benzyl-2-methyl-7-oxopyrazolo[1,5-c]pyrimidin-5-yl)propyl-(4-chlorobenzoyl)amino]propyl]carbamate.

What is the SMILES notation for tert-butyl N-[3-[1-(6-benzyl-2-methyl-7-oxopyrazolo[1,5-c]pyrimidin-5-yl)propyl-(4-chlorobenzoyl)amino]propyl]carbamate?

The canonical SMILES for tert-butyl N-[3-[1-(6-benzyl-2-methyl-7-oxopyrazolo[1,5-c]pyrimidin-5-yl)propyl-(4-chlorobenzoyl)amino]propyl]carbamate is CCC(c1cc2cc(C)nn2c(=O)n1Cc1ccccc1)N(CCCNC(=O)OC(C)(C)C)C(=O)c1ccc(Cl)cc1.

What is the InChIKey of tert-butyl N-[3-[1-(6-benzyl-2-methyl-7-oxopyrazolo[1,5-c]pyrimidin-5-yl)propyl-(4-chlorobenzoyl)amino]propyl]carbamate?

The InChIKey is RVFYZEAPZCXEKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38ClN5O4/c1-6-27(28-20-26-19-22(2)35-38(26)31(41)37(28)21-23-11-8-7-9-12-23)36(29(39)24-13-15-25(33)16-14-24)18-10-17-34-30(40)42-32(3,4)5/h7-9,11-16,19-20,27H,6,10,17-18,21H2,1-5H3,(H,34,40).

What are the key properties of tert-butyl N-[3-[1-(6-benzyl-2-methyl-7-oxopyrazolo[1,5-c]pyrimidin-5-yl)propyl-(4-chlorobenzoyl)amino]propyl]carbamate?

tert-butyl N-[3-[1-(6-benzyl-2-methyl-7-oxopyrazolo[1,5-c]pyrimidin-5-yl)propyl-(4-chlorobenzoyl)amino]propyl]carbamate has a molecular weight of 592.14 g/mol, XLogP of 6.01, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[3-[1-(6-benzyl-2-methyl-7-oxopyrazolo[1,5-c]pyrimidin-5-yl)propyl-(4-chlorobenzoyl)amino]propyl]carbamate is sourced from PubChem (CID 68976708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).