tert-butyl 4-[4-[3-[(1-amino-4-methyl-1-oxopentan-2-yl)-(cyanomethyl)amino]-1-methylpyrazol-4-yl]phenyl]piperazine-1-carboxylate

C27H39N7O3 — CID 87715967

About tert-butyl 4-[4-[3-[(1-amino-4-methyl-1-oxopentan-2-yl)-(cyanomethyl)amino]-1-methylpyrazol-4-yl]phenyl]piperazine-1-carboxylate

tert-butyl 4-[4-[3-[(1-amino-4-methyl-1-oxopentan-2-yl)-(cyanomethyl)amino]-1-methylpyrazol-4-yl]phenyl]piperazine-1-carboxylate (PubChem CID 87715967) has the molecular formula C27H39N7O3 and a molecular weight of 509.66 g/mol. Its IUPAC name is tert-butyl 4-[4-[3-[(1-amino-4-methyl-1-oxopentan-2-yl)-(cyanomethyl)amino]-1-methylpyrazol-4-yl]phenyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[4-[3-[(1-amino-4-methyl-1-oxopentan-2-yl)-(cyanomethyl)amino]-1-methylpyrazol-4-yl]phenyl]piperazine-1-carboxylate
• PubChem CID: 87715967
• Molecular Formula: C27H39N7O3
• Molecular Weight: 509.66 g/mol
• Exact Mass: 509.31
• IUPAC Name: tert-butyl 4-[4-[3-[(1-amino-4-methyl-1-oxopentan-2-yl)-(cyanomethyl)amino]-1-methylpyrazol-4-yl]phenyl]piperazine-1-carboxylate
• SMILES: CC(C)CC(C(N)=O)N(CC#N)c1nn(C)cc1-c1ccc(N2CCN(C(=O)OC(C)(C)C)CC2)cc1
• InChI: InChI=1S/C27H39N7O3/c1-19(2)17-23(24(29)35)34(12-11-28)25-22(18-31(6)30-25)20-7-9-21(10-8-20)32-13-15-33(16-14-32)26(36)37-27(3,4)5/h7-10,18-19,23H,12-17H2,1-6H3,(H2,29,35)
• InChIKey: JNQCVBAWMVGRTH-UHFFFAOYSA-N
• XLogP: 3.37
• TPSA: 120.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.66
LogP ≤ 5	3.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cyanamide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[3-[(1-amino-4-methyl-1-oxopentan-2-yl)-(cyanomethyl)amino]-1-methylpyrazol-4-yl]phenyl]piperazine-1-carboxylate?

The IUPAC name of tert-butyl 4-[4-[3-[(1-amino-4-methyl-1-oxopentan-2-yl)-(cyanomethyl)amino]-1-methylpyrazol-4-yl]phenyl]piperazine-1-carboxylate (CID 87715967) is tert-butyl 4-[4-[3-[(1-amino-4-methyl-1-oxopentan-2-yl)-(cyanomethyl)amino]-1-methylpyrazol-4-yl]phenyl]piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[4-[3-[(1-amino-4-methyl-1-oxopentan-2-yl)-(cyanomethyl)amino]-1-methylpyrazol-4-yl]phenyl]piperazine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[4-[3-[(1-amino-4-methyl-1-oxopentan-2-yl)-(cyanomethyl)amino]-1-methylpyrazol-4-yl]phenyl]piperazine-1-carboxylate is CC(C)CC(C(N)=O)N(CC#N)c1nn(C)cc1-c1ccc(N2CCN(C(=O)OC(C)(C)C)CC2)cc1.

What is the InChIKey of tert-butyl 4-[4-[3-[(1-amino-4-methyl-1-oxopentan-2-yl)-(cyanomethyl)amino]-1-methylpyrazol-4-yl]phenyl]piperazine-1-carboxylate?

The InChIKey is JNQCVBAWMVGRTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39N7O3/c1-19(2)17-23(24(29)35)34(12-11-28)25-22(18-31(6)30-25)20-7-9-21(10-8-20)32-13-15-33(16-14-32)26(36)37-27(3,4)5/h7-10,18-19,23H,12-17H2,1-6H3,(H2,29,35).

What are the key properties of tert-butyl 4-[4-[3-[(1-amino-4-methyl-1-oxopentan-2-yl)-(cyanomethyl)amino]-1-methylpyrazol-4-yl]phenyl]piperazine-1-carboxylate?

tert-butyl 4-[4-[3-[(1-amino-4-methyl-1-oxopentan-2-yl)-(cyanomethyl)amino]-1-methylpyrazol-4-yl]phenyl]piperazine-1-carboxylate has a molecular weight of 509.66 g/mol, XLogP of 3.37, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[4-[3-[(1-amino-4-methyl-1-oxopentan-2-yl)-(cyanomethyl)amino]-1-methylpyrazol-4-yl]phenyl]piperazine-1-carboxylate is sourced from PubChem (CID 87715967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).