1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[4-(piperidine-3-carbonyl)piperazin-1-yl]phenyl]urea

C31H41N7O2 — CID 69111989

About 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[4-(piperidine-3-carbonyl)piperazin-1-yl]phenyl]urea

1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[4-(piperidine-3-carbonyl)piperazin-1-yl]phenyl]urea (PubChem CID 69111989) has the molecular formula C31H41N7O2 and a molecular weight of 543.72 g/mol. Its IUPAC name is 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[4-(piperidine-3-carbonyl)piperazin-1-yl]phenyl]urea.

Molecular Properties

• Compound Name: 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[4-(piperidine-3-carbonyl)piperazin-1-yl]phenyl]urea
• PubChem CID: 69111989
• Molecular Formula: C31H41N7O2
• Molecular Weight: 543.72 g/mol
• Exact Mass: 543.33
• IUPAC Name: 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[4-(piperidine-3-carbonyl)piperazin-1-yl]phenyl]urea
• SMILES: Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(N3CCN(C(=O)C4CCCNC4)CC3)cc2)cc1
• InChI: InChI=1S/C31H41N7O2/c1-22-7-11-26(12-8-22)38-28(20-27(35-38)31(2,3)4)34-30(40)33-24-9-13-25(14-10-24)36-16-18-37(19-17-36)29(39)23-6-5-15-32-21-23/h7-14,20,23,32H,5-6,15-19,21H2,1-4H3,(H2,33,34,40)
• InChIKey: RLXDZWNHTMOYCA-UHFFFAOYSA-N
• XLogP: 4.77
• TPSA: 94.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.72
LogP ≤ 5	4.77
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[4-(piperidine-3-carbonyl)piperazin-1-yl]phenyl]urea?

The IUPAC name of 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[4-(piperidine-3-carbonyl)piperazin-1-yl]phenyl]urea (CID 69111989) is 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[4-(piperidine-3-carbonyl)piperazin-1-yl]phenyl]urea.

What is the SMILES notation for 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[4-(piperidine-3-carbonyl)piperazin-1-yl]phenyl]urea?

The canonical SMILES for 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[4-(piperidine-3-carbonyl)piperazin-1-yl]phenyl]urea is Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(N3CCN(C(=O)C4CCCNC4)CC3)cc2)cc1.

What is the InChIKey of 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[4-(piperidine-3-carbonyl)piperazin-1-yl]phenyl]urea?

The InChIKey is RLXDZWNHTMOYCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41N7O2/c1-22-7-11-26(12-8-22)38-28(20-27(35-38)31(2,3)4)34-30(40)33-24-9-13-25(14-10-24)36-16-18-37(19-17-36)29(39)23-6-5-15-32-21-23/h7-14,20,23,32H,5-6,15-19,21H2,1-4H3,(H2,33,34,40).

What are the key properties of 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[4-(piperidine-3-carbonyl)piperazin-1-yl]phenyl]urea?

1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[4-(piperidine-3-carbonyl)piperazin-1-yl]phenyl]urea has a molecular weight of 543.72 g/mol, XLogP of 4.77, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[4-(piperidine-3-carbonyl)piperazin-1-yl]phenyl]urea is sourced from PubChem (CID 69111989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).