tert-butyl 4-[1-(4-chlorophenyl)-4-[4-(4-methoxyphenyl)piperazine-1-carbonyl]pyrazol-5-yl]piperidine-1-carboxylate

C31H38ClN5O4 — CID 46280465

About tert-butyl 4-[1-(4-chlorophenyl)-4-[4-(4-methoxyphenyl)piperazine-1-carbonyl]pyrazol-5-yl]piperidine-1-carboxylate

tert-butyl 4-[1-(4-chlorophenyl)-4-[4-(4-methoxyphenyl)piperazine-1-carbonyl]pyrazol-5-yl]piperidine-1-carboxylate (PubChem CID 46280465) has the molecular formula C31H38ClN5O4 and a molecular weight of 580.13 g/mol. Its IUPAC name is tert-butyl 4-[1-(4-chlorophenyl)-4-[4-(4-methoxyphenyl)piperazine-1-carbonyl]pyrazol-5-yl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[1-(4-chlorophenyl)-4-[4-(4-methoxyphenyl)piperazine-1-carbonyl]pyrazol-5-yl]piperidine-1-carboxylate
• PubChem CID: 46280465
• Molecular Formula: C31H38ClN5O4
• Molecular Weight: 580.13 g/mol
• Exact Mass: 579.26
• IUPAC Name: tert-butyl 4-[1-(4-chlorophenyl)-4-[4-(4-methoxyphenyl)piperazine-1-carbonyl]pyrazol-5-yl]piperidine-1-carboxylate
• SMILES: COc1ccc(N2CCN(C(=O)c3cnn(-c4ccc(Cl)cc4)c3C3CCN(C(=O)OC(C)(C)C)CC3)CC2)cc1
• InChI: InChI=1S/C31H38ClN5O4/c1-31(2,3)41-30(39)36-15-13-22(14-16-36)28-27(21-33-37(28)25-7-5-23(32)6-8-25)29(38)35-19-17-34(18-20-35)24-9-11-26(40-4)12-10-24/h5-12,21-22H,13-20H2,1-4H3
• InChIKey: VMVUQGZHPABIKM-UHFFFAOYSA-N
• XLogP: 5.61
• TPSA: 80.14 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.13
LogP ≤ 5	5.61
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-(4-chlorophenyl)-4-[4-(4-methoxyphenyl)piperazine-1-carbonyl]pyrazol-5-yl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[1-(4-chlorophenyl)-4-[4-(4-methoxyphenyl)piperazine-1-carbonyl]pyrazol-5-yl]piperidine-1-carboxylate (CID 46280465) is tert-butyl 4-[1-(4-chlorophenyl)-4-[4-(4-methoxyphenyl)piperazine-1-carbonyl]pyrazol-5-yl]piperidine-1-carboxylate.

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

The canonical SMILES for tert-butyl 4-[1-(4-chlorophenyl)-4-[4-(4-methoxyphenyl)piperazine-1-carbonyl]pyrazol-5-yl]piperidine-1-carboxylate is COc1ccc(N2CCN(C(=O)c3cnn(-c4ccc(Cl)cc4)c3C3CCN(C(=O)OC(C)(C)C)CC3)CC2)cc1.

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

The InChIKey is VMVUQGZHPABIKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38ClN5O4/c1-31(2,3)41-30(39)36-15-13-22(14-16-36)28-27(21-33-37(28)25-7-5-23(32)6-8-25)29(38)35-19-17-34(18-20-35)24-9-11-26(40-4)12-10-24/h5-12,21-22H,13-20H2,1-4H3.

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

tert-butyl 4-[1-(4-chlorophenyl)-4-[4-(4-methoxyphenyl)piperazine-1-carbonyl]pyrazol-5-yl]piperidine-1-carboxylate has a molecular weight of 580.13 g/mol, XLogP of 5.61, 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-(4-chlorophenyl)-4-[4-(4-methoxyphenyl)piperazine-1-carbonyl]pyrazol-5-yl]piperidine-1-carboxylate is sourced from PubChem (CID 46280465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).