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

C27H43N3O5 — CID 169092640

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

tert-butyl N-[[3-[3-cyclopropyl-4-(2-hydroxycyclohexyl)pyrazol-1-yl]cyclobutyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (PubChem CID 169092640) has the molecular formula C27H43N3O5 and a molecular weight of 489.66 g/mol. Its IUPAC name is tert-butyl N-[[3-[3-cyclopropyl-4-(2-hydroxycyclohexyl)pyrazol-1-yl]cyclobutyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[[3-[3-cyclopropyl-4-(2-hydroxycyclohexyl)pyrazol-1-yl]cyclobutyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
• PubChem CID: 169092640
• Molecular Formula: C27H43N3O5
• Molecular Weight: 489.66 g/mol
• Exact Mass: 489.32
• IUPAC Name: tert-butyl N-[[3-[3-cyclopropyl-4-(2-hydroxycyclohexyl)pyrazol-1-yl]cyclobutyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
• SMILES: CC(C)(C)OC(=O)N(CC1CC(n2cc(C3CCCCC3O)c(C3CC3)n2)C1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C27H43N3O5/c1-26(2,3)34-24(32)29(25(33)35-27(4,5)6)15-17-13-19(14-17)30-16-21(23(28-30)18-11-12-18)20-9-7-8-10-22(20)31/h16-20,22,31H,7-15H2,1-6H3
• InChIKey: QTXMFXXVNZFKTQ-UHFFFAOYSA-N
• XLogP: 5.90
• TPSA: 93.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.66
LogP ≤ 5	5.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of tert-butyl N-[[3-[3-cyclopropyl-4-(2-hydroxycyclohexyl)pyrazol-1-yl]cyclobutyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (CID 169092640) is tert-butyl N-[[3-[3-cyclopropyl-4-(2-hydroxycyclohexyl)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-hydroxycyclohexyl)pyrazol-1-yl]cyclobutyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?

The canonical SMILES for tert-butyl N-[[3-[3-cyclopropyl-4-(2-hydroxycyclohexyl)pyrazol-1-yl]cyclobutyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is CC(C)(C)OC(=O)N(CC1CC(n2cc(C3CCCCC3O)c(C3CC3)n2)C1)C(=O)OC(C)(C)C.

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

The InChIKey is QTXMFXXVNZFKTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H43N3O5/c1-26(2,3)34-24(32)29(25(33)35-27(4,5)6)15-17-13-19(14-17)30-16-21(23(28-30)18-11-12-18)20-9-7-8-10-22(20)31/h16-20,22,31H,7-15H2,1-6H3.

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

tert-butyl N-[[3-[3-cyclopropyl-4-(2-hydroxycyclohexyl)pyrazol-1-yl]cyclobutyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate has a molecular weight of 489.66 g/mol, XLogP of 5.90, 5 rotatable bonds, 1 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-hydroxycyclohexyl)pyrazol-1-yl]cyclobutyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is sourced from PubChem (CID 169092640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).