tert-butyl 4-[1-(2,6-dimethylphenyl)-4-[4-(4-methoxyphenyl)piperazine-1-carbonyl]pyrazol-5-yl]piperidine-1-carboxylate

C33H43N5O4 — CID 46281495

About tert-butyl 4-[1-(2,6-dimethylphenyl)-4-[4-(4-methoxyphenyl)piperazine-1-carbonyl]pyrazol-5-yl]piperidine-1-carboxylate

tert-butyl 4-[1-(2,6-dimethylphenyl)-4-[4-(4-methoxyphenyl)piperazine-1-carbonyl]pyrazol-5-yl]piperidine-1-carboxylate (PubChem CID 46281495) has the molecular formula C33H43N5O4 and a molecular weight of 573.74 g/mol. Its IUPAC name is tert-butyl 4-[1-(2,6-dimethylphenyl)-4-[4-(4-methoxyphenyl)piperazine-1-carbonyl]pyrazol-5-yl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[1-(2,6-dimethylphenyl)-4-[4-(4-methoxyphenyl)piperazine-1-carbonyl]pyrazol-5-yl]piperidine-1-carboxylate
• PubChem CID: 46281495
• Molecular Formula: C33H43N5O4
• Molecular Weight: 573.74 g/mol
• Exact Mass: 573.33
• IUPAC Name: tert-butyl 4-[1-(2,6-dimethylphenyl)-4-[4-(4-methoxyphenyl)piperazine-1-carbonyl]pyrazol-5-yl]piperidine-1-carboxylate
• SMILES: COc1ccc(N2CCN(C(=O)c3cnn(-c4c(C)cccc4C)c3C3CCN(C(=O)OC(C)(C)C)CC3)CC2)cc1
• InChI: InChI=1S/C33H43N5O4/c1-23-8-7-9-24(2)29(23)38-30(25-14-16-37(17-15-25)32(40)42-33(3,4)5)28(22-34-38)31(39)36-20-18-35(19-21-36)26-10-12-27(41-6)13-11-26/h7-13,22,25H,14-21H2,1-6H3
• InChIKey: DYWYHZVXWDZESU-UHFFFAOYSA-N
• XLogP: 5.57
• TPSA: 80.14 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.74
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[1-(2,6-dimethylphenyl)-4-[4-(4-methoxyphenyl)piperazine-1-carbonyl]pyrazol-5-yl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[1-(2,6-dimethylphenyl)-4-[4-(4-methoxyphenyl)piperazine-1-carbonyl]pyrazol-5-yl]piperidine-1-carboxylate (CID 46281495) is tert-butyl 4-[1-(2,6-dimethylphenyl)-4-[4-(4-methoxyphenyl)piperazine-1-carbonyl]pyrazol-5-yl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[1-(2,6-dimethylphenyl)-4-[4-(4-methoxyphenyl)piperazine-1-carbonyl]pyrazol-5-yl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[1-(2,6-dimethylphenyl)-4-[4-(4-methoxyphenyl)piperazine-1-carbonyl]pyrazol-5-yl]piperidine-1-carboxylate is COc1ccc(N2CCN(C(=O)c3cnn(-c4c(C)cccc4C)c3C3CCN(C(=O)OC(C)(C)C)CC3)CC2)cc1.

What is the InChIKey of tert-butyl 4-[1-(2,6-dimethylphenyl)-4-[4-(4-methoxyphenyl)piperazine-1-carbonyl]pyrazol-5-yl]piperidine-1-carboxylate?

The InChIKey is DYWYHZVXWDZESU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H43N5O4/c1-23-8-7-9-24(2)29(23)38-30(25-14-16-37(17-15-25)32(40)42-33(3,4)5)28(22-34-38)31(39)36-20-18-35(19-21-36)26-10-12-27(41-6)13-11-26/h7-13,22,25H,14-21H2,1-6H3.

What are the key properties of tert-butyl 4-[1-(2,6-dimethylphenyl)-4-[4-(4-methoxyphenyl)piperazine-1-carbonyl]pyrazol-5-yl]piperidine-1-carboxylate?

tert-butyl 4-[1-(2,6-dimethylphenyl)-4-[4-(4-methoxyphenyl)piperazine-1-carbonyl]pyrazol-5-yl]piperidine-1-carboxylate has a molecular weight of 573.74 g/mol, XLogP of 5.57, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[1-(2,6-dimethylphenyl)-4-[4-(4-methoxyphenyl)piperazine-1-carbonyl]pyrazol-5-yl]piperidine-1-carboxylate is sourced from PubChem (CID 46281495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).