tert-butyl N-[[3-[3-cyclopropyl-4-[2-(dimethylamino)phenyl]pyrazol-1-yl]cyclobutyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

C29H42N4O4 — CID 176550492

About tert-butyl N-[[3-[3-cyclopropyl-4-[2-(dimethylamino)phenyl]pyrazol-1-yl]cyclobutyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

tert-butyl N-[[3-[3-cyclopropyl-4-[2-(dimethylamino)phenyl]pyrazol-1-yl]cyclobutyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (PubChem CID 176550492) has the molecular formula C29H42N4O4 and a molecular weight of 510.68 g/mol. Its IUPAC name is tert-butyl N-[[3-[3-cyclopropyl-4-[2-(dimethylamino)phenyl]pyrazol-1-yl]cyclobutyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[[3-[3-cyclopropyl-4-[2-(dimethylamino)phenyl]pyrazol-1-yl]cyclobutyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
• PubChem CID: 176550492
• Molecular Formula: C29H42N4O4
• Molecular Weight: 510.68 g/mol
• Exact Mass: 510.32
• IUPAC Name: tert-butyl N-[[3-[3-cyclopropyl-4-[2-(dimethylamino)phenyl]pyrazol-1-yl]cyclobutyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
• SMILES: CN(C)c1ccccc1-c1cn(C2CC(CN(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C2)nc1C1CC1
• InChI: InChI=1S/C29H42N4O4/c1-28(2,3)36-26(34)32(27(35)37-29(4,5)6)17-19-15-21(16-19)33-18-23(25(30-33)20-13-14-20)22-11-9-10-12-24(22)31(7)8/h9-12,18-21H,13-17H2,1-8H3
• InChIKey: HAESWONNMMIZMA-UHFFFAOYSA-N
• XLogP: 6.62
• TPSA: 76.90 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.68
LogP ≤ 5	6.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[3-[3-cyclopropyl-4-[2-(dimethylamino)phenyl]pyrazol-1-yl]cyclobutyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?

The IUPAC name of tert-butyl N-[[3-[3-cyclopropyl-4-[2-(dimethylamino)phenyl]pyrazol-1-yl]cyclobutyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (CID 176550492) is tert-butyl N-[[3-[3-cyclopropyl-4-[2-(dimethylamino)phenyl]pyrazol-1-yl]cyclobutyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.

What is the SMILES notation for tert-butyl N-[[3-[3-cyclopropyl-4-[2-(dimethylamino)phenyl]pyrazol-1-yl]cyclobutyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?

The canonical SMILES for tert-butyl N-[[3-[3-cyclopropyl-4-[2-(dimethylamino)phenyl]pyrazol-1-yl]cyclobutyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is CN(C)c1ccccc1-c1cn(C2CC(CN(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C2)nc1C1CC1.

What is the InChIKey of tert-butyl N-[[3-[3-cyclopropyl-4-[2-(dimethylamino)phenyl]pyrazol-1-yl]cyclobutyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?

The InChIKey is HAESWONNMMIZMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H42N4O4/c1-28(2,3)36-26(34)32(27(35)37-29(4,5)6)17-19-15-21(16-19)33-18-23(25(30-33)20-13-14-20)22-11-9-10-12-24(22)31(7)8/h9-12,18-21H,13-17H2,1-8H3.

What are the key properties of tert-butyl N-[[3-[3-cyclopropyl-4-[2-(dimethylamino)phenyl]pyrazol-1-yl]cyclobutyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?

tert-butyl N-[[3-[3-cyclopropyl-4-[2-(dimethylamino)phenyl]pyrazol-1-yl]cyclobutyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate has a molecular weight of 510.68 g/mol, XLogP of 6.62, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[[3-[3-cyclopropyl-4-[2-(dimethylamino)phenyl]pyrazol-1-yl]cyclobutyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is sourced from PubChem (CID 176550492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).