tert-butyl 4-[4-[1-[[5-cyclopropyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-3-yl]amino]-1-oxopropan-2-yl]phenyl]piperazine-1-carboxylate

C29H41N5O5 — CID 139558808

About tert-butyl 4-[4-[1-[[5-cyclopropyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-3-yl]amino]-1-oxopropan-2-yl]phenyl]piperazine-1-carboxylate

tert-butyl 4-[4-[1-[[5-cyclopropyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-3-yl]amino]-1-oxopropan-2-yl]phenyl]piperazine-1-carboxylate (PubChem CID 139558808) has the molecular formula C29H41N5O5 and a molecular weight of 539.68 g/mol. Its IUPAC name is tert-butyl 4-[4-[1-[[5-cyclopropyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-3-yl]amino]-1-oxopropan-2-yl]phenyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[4-[1-[[5-cyclopropyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-3-yl]amino]-1-oxopropan-2-yl]phenyl]piperazine-1-carboxylate
• PubChem CID: 139558808
• Molecular Formula: C29H41N5O5
• Molecular Weight: 539.68 g/mol
• Exact Mass: 539.31
• IUPAC Name: tert-butyl 4-[4-[1-[[5-cyclopropyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-3-yl]amino]-1-oxopropan-2-yl]phenyl]piperazine-1-carboxylate
• SMILES: CC(C(=O)Nc1cc(C2CC2)n(C(=O)OC(C)(C)C)n1)c1ccc(N2CCN(C(=O)OC(C)(C)C)CC2)cc1
• InChI: InChI=1S/C29H41N5O5/c1-19(25(35)30-24-18-23(21-8-9-21)34(31-24)27(37)39-29(5,6)7)20-10-12-22(13-11-20)32-14-16-33(17-15-32)26(36)38-28(2,3)4/h10-13,18-19,21H,8-9,14-17H2,1-7H3,(H,30,31,35)
• InChIKey: NUDWHCDAHOCYJC-UHFFFAOYSA-N
• XLogP: 5.34
• TPSA: 106.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.68
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[1-[[5-cyclopropyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-3-yl]amino]-1-oxopropan-2-yl]phenyl]piperazine-1-carboxylate?

The IUPAC name of tert-butyl 4-[4-[1-[[5-cyclopropyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-3-yl]amino]-1-oxopropan-2-yl]phenyl]piperazine-1-carboxylate (CID 139558808) is tert-butyl 4-[4-[1-[[5-cyclopropyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-3-yl]amino]-1-oxopropan-2-yl]phenyl]piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[4-[1-[[5-cyclopropyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-3-yl]amino]-1-oxopropan-2-yl]phenyl]piperazine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[4-[1-[[5-cyclopropyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-3-yl]amino]-1-oxopropan-2-yl]phenyl]piperazine-1-carboxylate is CC(C(=O)Nc1cc(C2CC2)n(C(=O)OC(C)(C)C)n1)c1ccc(N2CCN(C(=O)OC(C)(C)C)CC2)cc1.

What is the InChIKey of tert-butyl 4-[4-[1-[[5-cyclopropyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-3-yl]amino]-1-oxopropan-2-yl]phenyl]piperazine-1-carboxylate?

The InChIKey is NUDWHCDAHOCYJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H41N5O5/c1-19(25(35)30-24-18-23(21-8-9-21)34(31-24)27(37)39-29(5,6)7)20-10-12-22(13-11-20)32-14-16-33(17-15-32)26(36)38-28(2,3)4/h10-13,18-19,21H,8-9,14-17H2,1-7H3,(H,30,31,35).

What are the key properties of tert-butyl 4-[4-[1-[[5-cyclopropyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-3-yl]amino]-1-oxopropan-2-yl]phenyl]piperazine-1-carboxylate?

tert-butyl 4-[4-[1-[[5-cyclopropyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-3-yl]amino]-1-oxopropan-2-yl]phenyl]piperazine-1-carboxylate has a molecular weight of 539.68 g/mol, XLogP of 5.34, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[4-[1-[[5-cyclopropyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-3-yl]amino]-1-oxopropan-2-yl]phenyl]piperazine-1-carboxylate is sourced from PubChem (CID 139558808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).