tert-butyl N-[[2-[[4-[3-[(3-cyanophenyl)carbamoyl]-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazin-5-yl]phenyl]methyl]phenyl]methyl]carbamate

C33H32N6O4 — CID 170712736

About tert-butyl N-[[2-[[4-[3-[(3-cyanophenyl)carbamoyl]-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazin-5-yl]phenyl]methyl]phenyl]methyl]carbamate

tert-butyl N-[[2-[[4-[3-[(3-cyanophenyl)carbamoyl]-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazin-5-yl]phenyl]methyl]phenyl]methyl]carbamate (PubChem CID 170712736) has the molecular formula C33H32N6O4 and a molecular weight of 576.66 g/mol. Its IUPAC name is tert-butyl N-[[2-[[4-[3-[(3-cyanophenyl)carbamoyl]-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazin-5-yl]phenyl]methyl]phenyl]methyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[[2-[[4-[3-[(3-cyanophenyl)carbamoyl]-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazin-5-yl]phenyl]methyl]phenyl]methyl]carbamate
• PubChem CID: 170712736
• Molecular Formula: C33H32N6O4
• Molecular Weight: 576.66 g/mol
• Exact Mass: 576.25
• IUPAC Name: tert-butyl N-[[2-[[4-[3-[(3-cyanophenyl)carbamoyl]-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazin-5-yl]phenyl]methyl]phenyl]methyl]carbamate
• SMILES: CC(C)(C)OC(=O)NCc1ccccc1Cc1ccc(N2CCn3ncc(C(=O)Nc4cccc(C#N)c4)c3C2=O)cc1
• InChI: InChI=1S/C33H32N6O4/c1-33(2,3)43-32(42)35-20-25-9-5-4-8-24(25)17-22-11-13-27(14-12-22)38-15-16-39-29(31(38)41)28(21-36-39)30(40)37-26-10-6-7-23(18-26)19-34/h4-14,18,21H,15-17,20H2,1-3H3,(H,35,42)(H,37,40)
• InChIKey: YWUPEOVFGNWXJX-UHFFFAOYSA-N
• XLogP: 5.28
• TPSA: 129.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.66
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[2-[[4-[3-[(3-cyanophenyl)carbamoyl]-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazin-5-yl]phenyl]methyl]phenyl]methyl]carbamate?

The IUPAC name of tert-butyl N-[[2-[[4-[3-[(3-cyanophenyl)carbamoyl]-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazin-5-yl]phenyl]methyl]phenyl]methyl]carbamate (CID 170712736) is tert-butyl N-[[2-[[4-[3-[(3-cyanophenyl)carbamoyl]-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazin-5-yl]phenyl]methyl]phenyl]methyl]carbamate.

What is the SMILES notation for tert-butyl N-[[2-[[4-[3-[(3-cyanophenyl)carbamoyl]-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazin-5-yl]phenyl]methyl]phenyl]methyl]carbamate?

The canonical SMILES for tert-butyl N-[[2-[[4-[3-[(3-cyanophenyl)carbamoyl]-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazin-5-yl]phenyl]methyl]phenyl]methyl]carbamate is CC(C)(C)OC(=O)NCc1ccccc1Cc1ccc(N2CCn3ncc(C(=O)Nc4cccc(C#N)c4)c3C2=O)cc1.

What is the InChIKey of tert-butyl N-[[2-[[4-[3-[(3-cyanophenyl)carbamoyl]-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazin-5-yl]phenyl]methyl]phenyl]methyl]carbamate?

The InChIKey is YWUPEOVFGNWXJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32N6O4/c1-33(2,3)43-32(42)35-20-25-9-5-4-8-24(25)17-22-11-13-27(14-12-22)38-15-16-39-29(31(38)41)28(21-36-39)30(40)37-26-10-6-7-23(18-26)19-34/h4-14,18,21H,15-17,20H2,1-3H3,(H,35,42)(H,37,40).

What are the key properties of tert-butyl N-[[2-[[4-[3-[(3-cyanophenyl)carbamoyl]-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazin-5-yl]phenyl]methyl]phenyl]methyl]carbamate?

tert-butyl N-[[2-[[4-[3-[(3-cyanophenyl)carbamoyl]-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazin-5-yl]phenyl]methyl]phenyl]methyl]carbamate has a molecular weight of 576.66 g/mol, XLogP of 5.28, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[[2-[[4-[3-[(3-cyanophenyl)carbamoyl]-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazin-5-yl]phenyl]methyl]phenyl]methyl]carbamate is sourced from PubChem (CID 170712736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).