tert-butyl 4-[4-[(3-ethylphenyl)carbamoyl]-1-(3-methylphenyl)pyrazol-5-yl]piperidine-1-carboxylate

C29H36N4O3 — CID 46281052

About tert-butyl 4-[4-[(3-ethylphenyl)carbamoyl]-1-(3-methylphenyl)pyrazol-5-yl]piperidine-1-carboxylate

tert-butyl 4-[4-[(3-ethylphenyl)carbamoyl]-1-(3-methylphenyl)pyrazol-5-yl]piperidine-1-carboxylate (PubChem CID 46281052) has the molecular formula C29H36N4O3 and a molecular weight of 488.63 g/mol. Its IUPAC name is tert-butyl 4-[4-[(3-ethylphenyl)carbamoyl]-1-(3-methylphenyl)pyrazol-5-yl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[4-[(3-ethylphenyl)carbamoyl]-1-(3-methylphenyl)pyrazol-5-yl]piperidine-1-carboxylate
• PubChem CID: 46281052
• Molecular Formula: C29H36N4O3
• Molecular Weight: 488.63 g/mol
• Exact Mass: 488.28
• IUPAC Name: tert-butyl 4-[4-[(3-ethylphenyl)carbamoyl]-1-(3-methylphenyl)pyrazol-5-yl]piperidine-1-carboxylate
• SMILES: CCc1cccc(NC(=O)c2cnn(-c3cccc(C)c3)c2C2CCN(C(=O)OC(C)(C)C)CC2)c1
• InChI: InChI=1S/C29H36N4O3/c1-6-21-10-8-11-23(18-21)31-27(34)25-19-30-33(24-12-7-9-20(2)17-24)26(25)22-13-15-32(16-14-22)28(35)36-29(3,4)5/h7-12,17-19,22H,6,13-16H2,1-5H3,(H,31,34)
• InChIKey: KUGHTOKBGROADD-UHFFFAOYSA-N
• XLogP: 6.11
• TPSA: 76.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.63
LogP ≤ 5	6.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[(3-ethylphenyl)carbamoyl]-1-(3-methylphenyl)pyrazol-5-yl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[4-[(3-ethylphenyl)carbamoyl]-1-(3-methylphenyl)pyrazol-5-yl]piperidine-1-carboxylate (CID 46281052) is tert-butyl 4-[4-[(3-ethylphenyl)carbamoyl]-1-(3-methylphenyl)pyrazol-5-yl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[4-[(3-ethylphenyl)carbamoyl]-1-(3-methylphenyl)pyrazol-5-yl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[4-[(3-ethylphenyl)carbamoyl]-1-(3-methylphenyl)pyrazol-5-yl]piperidine-1-carboxylate is CCc1cccc(NC(=O)c2cnn(-c3cccc(C)c3)c2C2CCN(C(=O)OC(C)(C)C)CC2)c1.

What is the InChIKey of tert-butyl 4-[4-[(3-ethylphenyl)carbamoyl]-1-(3-methylphenyl)pyrazol-5-yl]piperidine-1-carboxylate?

The InChIKey is KUGHTOKBGROADD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N4O3/c1-6-21-10-8-11-23(18-21)31-27(34)25-19-30-33(24-12-7-9-20(2)17-24)26(25)22-13-15-32(16-14-22)28(35)36-29(3,4)5/h7-12,17-19,22H,6,13-16H2,1-5H3,(H,31,34).

What are the key properties of tert-butyl 4-[4-[(3-ethylphenyl)carbamoyl]-1-(3-methylphenyl)pyrazol-5-yl]piperidine-1-carboxylate?

tert-butyl 4-[4-[(3-ethylphenyl)carbamoyl]-1-(3-methylphenyl)pyrazol-5-yl]piperidine-1-carboxylate has a molecular weight of 488.63 g/mol, XLogP of 6.11, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[4-[(3-ethylphenyl)carbamoyl]-1-(3-methylphenyl)pyrazol-5-yl]piperidine-1-carboxylate is sourced from PubChem (CID 46281052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).