1-tert-butyl-5-propan-2-yl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)pyrazole-3-carboxamide

C18H30F3N5O — CID 120812919

About 1-tert-butyl-5-propan-2-yl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)pyrazole-3-carboxamide

1-tert-butyl-5-propan-2-yl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)pyrazole-3-carboxamide (PubChem CID 120812919) has the molecular formula C18H30F3N5O and a molecular weight of 389.47 g/mol. Its IUPAC name is 1-tert-butyl-5-propan-2-yl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)pyrazole-3-carboxamide.

Molecular Properties

• Compound Name: 1-tert-butyl-5-propan-2-yl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)pyrazole-3-carboxamide
• PubChem CID: 120812919
• Molecular Formula: C18H30F3N5O
• Molecular Weight: 389.47 g/mol
• Exact Mass: 389.24
• IUPAC Name: 1-tert-butyl-5-propan-2-yl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)pyrazole-3-carboxamide
• SMILES: CC(C)c1cc(C(=O)NCC(N2CCNCC2)C(F)(F)F)nn1C(C)(C)C
• InChI: InChI=1S/C18H30F3N5O/c1-12(2)14-10-13(24-26(14)17(3,4)5)16(27)23-11-15(18(19,20)21)25-8-6-22-7-9-25/h10,12,15,22H,6-9,11H2,1-5H3,(H,23,27)
• InChIKey: ITHVYPZJEVHNSS-UHFFFAOYSA-N
• XLogP: 2.33
• TPSA: 62.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	389.47
LogP ≤ 5	2.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-5-propan-2-yl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)pyrazole-3-carboxamide?

The IUPAC name of 1-tert-butyl-5-propan-2-yl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)pyrazole-3-carboxamide (CID 120812919) is 1-tert-butyl-5-propan-2-yl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)pyrazole-3-carboxamide.

What is the SMILES notation for 1-tert-butyl-5-propan-2-yl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)pyrazole-3-carboxamide?

The canonical SMILES for 1-tert-butyl-5-propan-2-yl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)pyrazole-3-carboxamide is CC(C)c1cc(C(=O)NCC(N2CCNCC2)C(F)(F)F)nn1C(C)(C)C.

What is the InChIKey of 1-tert-butyl-5-propan-2-yl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)pyrazole-3-carboxamide?

The InChIKey is ITHVYPZJEVHNSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30F3N5O/c1-12(2)14-10-13(24-26(14)17(3,4)5)16(27)23-11-15(18(19,20)21)25-8-6-22-7-9-25/h10,12,15,22H,6-9,11H2,1-5H3,(H,23,27).

What are the key properties of 1-tert-butyl-5-propan-2-yl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)pyrazole-3-carboxamide?

1-tert-butyl-5-propan-2-yl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)pyrazole-3-carboxamide has a molecular weight of 389.47 g/mol, XLogP of 2.33, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-tert-butyl-5-propan-2-yl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)pyrazole-3-carboxamide is sourced from PubChem (CID 120812919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).