1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[[8-[1-[(2-methylpropan-2-yl)oxy]ethenyl]-8-azabicyclo[3.2.1]octan-3-yl]methyl]phenyl]urea;2-methylpropane;molecular hydrogen

C39H61N5O2 — CID 142968873

About 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[[8-[1-[(2-methylpropan-2-yl)oxy]ethenyl]-8-azabicyclo[3.2.1]octan-3-yl]methyl]phenyl]urea;2-methylpropane;molecular hydrogen

1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[[8-[1-[(2-methylpropan-2-yl)oxy]ethenyl]-8-azabicyclo[3.2.1]octan-3-yl]methyl]phenyl]urea;2-methylpropane;molecular hydrogen (PubChem CID 142968873) has the molecular formula C39H61N5O2 and a molecular weight of 631.95 g/mol. Its IUPAC name is 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[[8-[1-[(2-methylpropan-2-yl)oxy]ethenyl]-8-azabicyclo[3.2.1]octan-3-yl]methyl]phenyl]urea;2-methylpropane;molecular hydrogen.

Molecular Properties

• Compound Name: 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[[8-[1-[(2-methylpropan-2-yl)oxy]ethenyl]-8-azabicyclo[3.2.1]octan-3-yl]methyl]phenyl]urea;2-methylpropane;molecular hydrogen
• PubChem CID: 142968873
• Molecular Formula: C39H61N5O2
• Molecular Weight: 631.95 g/mol
• Exact Mass: 631.48
• IUPAC Name: 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[[8-[1-[(2-methylpropan-2-yl)oxy]ethenyl]-8-azabicyclo[3.2.1]octan-3-yl]methyl]phenyl]urea;2-methylpropane;molecular hydrogen
• SMILES: C=C(OC(C)(C)C)N1C2CCC1CC(Cc1ccc(NC(=O)Nc3cc(C(C)(C)C)nn3-c3ccc(C)cc3)cc1)C2.CC(C)C.[H][H].[H][H]
• InChI: InChI=1S/C35H47N5O2.C4H10.2H2/c1-23-9-15-28(16-10-23)40-32(22-31(38-40)34(3,4)5)37-33(41)36-27-13-11-25(12-14-27)19-26-20-29-17-18-30(21-26)39(29)24(2)42-35(6,7)8;1-4(2)3;;/h9-16,22,26,29-30H,2,17-21H2,1,3-8H3,(H2,36,37,41);4H,1-3H3;2*1H
• InChIKey: XETMCPRZDODZQX-UHFFFAOYSA-N
• XLogP: 10.35
• TPSA: 71.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	631.95
LogP ≤ 5	10.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[[8-[1-[(2-methylpropan-2-yl)oxy]ethenyl]-8-azabicyclo[3.2.1]octan-3-yl]methyl]phenyl]urea;2-methylpropane;molecular hydrogen?

The IUPAC name of 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[[8-[1-[(2-methylpropan-2-yl)oxy]ethenyl]-8-azabicyclo[3.2.1]octan-3-yl]methyl]phenyl]urea;2-methylpropane;molecular hydrogen (CID 142968873) is 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[[8-[1-[(2-methylpropan-2-yl)oxy]ethenyl]-8-azabicyclo[3.2.1]octan-3-yl]methyl]phenyl]urea;2-methylpropane;molecular hydrogen.

What is the SMILES notation for 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[[8-[1-[(2-methylpropan-2-yl)oxy]ethenyl]-8-azabicyclo[3.2.1]octan-3-yl]methyl]phenyl]urea;2-methylpropane;molecular hydrogen?

The canonical SMILES for 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[[8-[1-[(2-methylpropan-2-yl)oxy]ethenyl]-8-azabicyclo[3.2.1]octan-3-yl]methyl]phenyl]urea;2-methylpropane;molecular hydrogen is C=C(OC(C)(C)C)N1C2CCC1CC(Cc1ccc(NC(=O)Nc3cc(C(C)(C)C)nn3-c3ccc(C)cc3)cc1)C2.CC(C)C.[H][H].[H][H].

What is the InChIKey of 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[[8-[1-[(2-methylpropan-2-yl)oxy]ethenyl]-8-azabicyclo[3.2.1]octan-3-yl]methyl]phenyl]urea;2-methylpropane;molecular hydrogen?

The InChIKey is XETMCPRZDODZQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H47N5O2.C4H10.2H2/c1-23-9-15-28(16-10-23)40-32(22-31(38-40)34(3,4)5)37-33(41)36-27-13-11-25(12-14-27)19-26-20-29-17-18-30(21-26)39(29)24(2)42-35(6,7)8;1-4(2)3;;/h9-16,22,26,29-30H,2,17-21H2,1,3-8H3,(H2,36,37,41);4H,1-3H3;2*1H.

What are the key properties of 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[[8-[1-[(2-methylpropan-2-yl)oxy]ethenyl]-8-azabicyclo[3.2.1]octan-3-yl]methyl]phenyl]urea;2-methylpropane;molecular hydrogen?

1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[[8-[1-[(2-methylpropan-2-yl)oxy]ethenyl]-8-azabicyclo[3.2.1]octan-3-yl]methyl]phenyl]urea;2-methylpropane;molecular hydrogen has a molecular weight of 631.95 g/mol, XLogP of 10.35, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[[8-[1-[(2-methylpropan-2-yl)oxy]ethenyl]-8-azabicyclo[3.2.1]octan-3-yl]methyl]phenyl]urea;2-methylpropane;molecular hydrogen is sourced from PubChem (CID 142968873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).