tert-butyl 4-[4-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]-1-(4-methylphenyl)pyrazol-5-yl]piperidine-1-carboxylate

C31H40N4O5 — CID 46280535

About tert-butyl 4-[4-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]-1-(4-methylphenyl)pyrazol-5-yl]piperidine-1-carboxylate

tert-butyl 4-[4-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]-1-(4-methylphenyl)pyrazol-5-yl]piperidine-1-carboxylate (PubChem CID 46280535) has the molecular formula C31H40N4O5 and a molecular weight of 548.68 g/mol. Its IUPAC name is tert-butyl 4-[4-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]-1-(4-methylphenyl)pyrazol-5-yl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[4-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]-1-(4-methylphenyl)pyrazol-5-yl]piperidine-1-carboxylate
• PubChem CID: 46280535
• Molecular Formula: C31H40N4O5
• Molecular Weight: 548.68 g/mol
• Exact Mass: 548.30
• IUPAC Name: tert-butyl 4-[4-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]-1-(4-methylphenyl)pyrazol-5-yl]piperidine-1-carboxylate
• SMILES: COc1ccc(CCNC(=O)c2cnn(-c3ccc(C)cc3)c2C2CCN(C(=O)OC(C)(C)C)CC2)cc1OC
• InChI: InChI=1S/C31H40N4O5/c1-21-7-10-24(11-8-21)35-28(23-14-17-34(18-15-23)30(37)40-31(2,3)4)25(20-33-35)29(36)32-16-13-22-9-12-26(38-5)27(19-22)39-6/h7-12,19-20,23H,13-18H2,1-6H3,(H,32,36)
• InChIKey: DFSBRNLLMIJARA-UHFFFAOYSA-N
• XLogP: 5.28
• TPSA: 94.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.68
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]-1-(4-methylphenyl)pyrazol-5-yl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[4-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]-1-(4-methylphenyl)pyrazol-5-yl]piperidine-1-carboxylate (CID 46280535) is tert-butyl 4-[4-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]-1-(4-methylphenyl)pyrazol-5-yl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[4-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]-1-(4-methylphenyl)pyrazol-5-yl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[4-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]-1-(4-methylphenyl)pyrazol-5-yl]piperidine-1-carboxylate is COc1ccc(CCNC(=O)c2cnn(-c3ccc(C)cc3)c2C2CCN(C(=O)OC(C)(C)C)CC2)cc1OC.

What is the InChIKey of tert-butyl 4-[4-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]-1-(4-methylphenyl)pyrazol-5-yl]piperidine-1-carboxylate?

The InChIKey is DFSBRNLLMIJARA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40N4O5/c1-21-7-10-24(11-8-21)35-28(23-14-17-34(18-15-23)30(37)40-31(2,3)4)25(20-33-35)29(36)32-16-13-22-9-12-26(38-5)27(19-22)39-6/h7-12,19-20,23H,13-18H2,1-6H3,(H,32,36).

What are the key properties of tert-butyl 4-[4-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]-1-(4-methylphenyl)pyrazol-5-yl]piperidine-1-carboxylate?

tert-butyl 4-[4-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]-1-(4-methylphenyl)pyrazol-5-yl]piperidine-1-carboxylate has a molecular weight of 548.68 g/mol, XLogP of 5.28, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[4-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]-1-(4-methylphenyl)pyrazol-5-yl]piperidine-1-carboxylate is sourced from PubChem (CID 46280535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).