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

C28H34N4O4 — CID 46281029

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

tert-butyl 4-[4-[(3-methoxyphenyl)carbamoyl]-1-(3-methylphenyl)pyrazol-5-yl]piperidine-1-carboxylate (PubChem CID 46281029) has the molecular formula C28H34N4O4 and a molecular weight of 490.60 g/mol. Its IUPAC name is tert-butyl 4-[4-[(3-methoxyphenyl)carbamoyl]-1-(3-methylphenyl)pyrazol-5-yl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[4-[(3-methoxyphenyl)carbamoyl]-1-(3-methylphenyl)pyrazol-5-yl]piperidine-1-carboxylate
• PubChem CID: 46281029
• Molecular Formula: C28H34N4O4
• Molecular Weight: 490.60 g/mol
• Exact Mass: 490.26
• IUPAC Name: tert-butyl 4-[4-[(3-methoxyphenyl)carbamoyl]-1-(3-methylphenyl)pyrazol-5-yl]piperidine-1-carboxylate
• SMILES: COc1cccc(NC(=O)c2cnn(-c3cccc(C)c3)c2C2CCN(C(=O)OC(C)(C)C)CC2)c1
• InChI: InChI=1S/C28H34N4O4/c1-19-8-6-10-22(16-19)32-25(20-12-14-31(15-13-20)27(34)36-28(2,3)4)24(18-29-32)26(33)30-21-9-7-11-23(17-21)35-5/h6-11,16-18,20H,12-15H2,1-5H3,(H,30,33)
• InChIKey: ARYRYWACGMJYQA-UHFFFAOYSA-N
• XLogP: 5.56
• TPSA: 85.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.60
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of tert-butyl 4-[4-[(3-methoxyphenyl)carbamoyl]-1-(3-methylphenyl)pyrazol-5-yl]piperidine-1-carboxylate (CID 46281029) is tert-butyl 4-[4-[(3-methoxyphenyl)carbamoyl]-1-(3-methylphenyl)pyrazol-5-yl]piperidine-1-carboxylate.

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

The canonical SMILES for tert-butyl 4-[4-[(3-methoxyphenyl)carbamoyl]-1-(3-methylphenyl)pyrazol-5-yl]piperidine-1-carboxylate is COc1cccc(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-methoxyphenyl)carbamoyl]-1-(3-methylphenyl)pyrazol-5-yl]piperidine-1-carboxylate?

The InChIKey is ARYRYWACGMJYQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N4O4/c1-19-8-6-10-22(16-19)32-25(20-12-14-31(15-13-20)27(34)36-28(2,3)4)24(18-29-32)26(33)30-21-9-7-11-23(17-21)35-5/h6-11,16-18,20H,12-15H2,1-5H3,(H,30,33).

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

tert-butyl 4-[4-[(3-methoxyphenyl)carbamoyl]-1-(3-methylphenyl)pyrazol-5-yl]piperidine-1-carboxylate has a molecular weight of 490.60 g/mol, XLogP of 5.56, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[4-[(3-methoxyphenyl)carbamoyl]-1-(3-methylphenyl)pyrazol-5-yl]piperidine-1-carboxylate is sourced from PubChem (CID 46281029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).