3-tert-butyl-N-[(2S)-1-(cyanomethylamino)-3-[3-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-1-oxopropan-2-yl]-1-methylpyrazole-5-carboxamide

C23H27N7O3 — CID 45271038

About 3-tert-butyl-N-[(2S)-1-(cyanomethylamino)-3-[3-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-1-oxopropan-2-yl]-1-methylpyrazole-5-carboxamide

3-tert-butyl-N-[(2S)-1-(cyanomethylamino)-3-[3-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-1-oxopropan-2-yl]-1-methylpyrazole-5-carboxamide (PubChem CID 45271038) has the molecular formula C23H27N7O3 and a molecular weight of 449.52 g/mol. Its IUPAC name is 3-tert-butyl-N-[(2S)-1-(cyanomethylamino)-3-[3-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-1-oxopropan-2-yl]-1-methylpyrazole-5-carboxamide.

Molecular Properties

• Compound Name: 3-tert-butyl-N-[(2S)-1-(cyanomethylamino)-3-[3-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-1-oxopropan-2-yl]-1-methylpyrazole-5-carboxamide
• PubChem CID: 45271038
• Molecular Formula: C23H27N7O3
• Molecular Weight: 449.52 g/mol
• Exact Mass: 449.22
• IUPAC Name: 3-tert-butyl-N-[(2S)-1-(cyanomethylamino)-3-[3-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-1-oxopropan-2-yl]-1-methylpyrazole-5-carboxamide
• SMILES: Cc1nnc(-c2cccc(C[C@H](NC(=O)c3cc(C(C)(C)C)nn3C)C(=O)NCC#N)c2)o1
• InChI: InChI=1S/C23H27N7O3/c1-14-27-28-22(33-14)16-8-6-7-15(11-16)12-17(20(31)25-10-9-24)26-21(32)18-13-19(23(2,3)4)29-30(18)5/h6-8,11,13,17H,10,12H2,1-5H3,(H,25,31)(H,26,32)/t17-/m0/s1
• InChIKey: BPIZQAAUSWBFNS-KRWDZBQOSA-N
• XLogP: 2.06
• TPSA: 138.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	449.52
LogP ≤ 5	2.06
H-Bond Donors ≤ 5	2
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 3-tert-butyl-N-[(2S)-1-(cyanomethylamino)-3-[3-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-1-oxopropan-2-yl]-1-methylpyrazole-5-carboxamide?

The IUPAC name of 3-tert-butyl-N-[(2S)-1-(cyanomethylamino)-3-[3-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-1-oxopropan-2-yl]-1-methylpyrazole-5-carboxamide (CID 45271038) is 3-tert-butyl-N-[(2S)-1-(cyanomethylamino)-3-[3-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-1-oxopropan-2-yl]-1-methylpyrazole-5-carboxamide.

What is the SMILES notation for 3-tert-butyl-N-[(2S)-1-(cyanomethylamino)-3-[3-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-1-oxopropan-2-yl]-1-methylpyrazole-5-carboxamide?

The canonical SMILES for 3-tert-butyl-N-[(2S)-1-(cyanomethylamino)-3-[3-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-1-oxopropan-2-yl]-1-methylpyrazole-5-carboxamide is Cc1nnc(-c2cccc(C[C@H](NC(=O)c3cc(C(C)(C)C)nn3C)C(=O)NCC#N)c2)o1.

What is the InChIKey of 3-tert-butyl-N-[(2S)-1-(cyanomethylamino)-3-[3-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-1-oxopropan-2-yl]-1-methylpyrazole-5-carboxamide?

The InChIKey is BPIZQAAUSWBFNS-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H27N7O3/c1-14-27-28-22(33-14)16-8-6-7-15(11-16)12-17(20(31)25-10-9-24)26-21(32)18-13-19(23(2,3)4)29-30(18)5/h6-8,11,13,17H,10,12H2,1-5H3,(H,25,31)(H,26,32)/t17-/m0/s1.

What are the key properties of 3-tert-butyl-N-[(2S)-1-(cyanomethylamino)-3-[3-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-1-oxopropan-2-yl]-1-methylpyrazole-5-carboxamide?

3-tert-butyl-N-[(2S)-1-(cyanomethylamino)-3-[3-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-1-oxopropan-2-yl]-1-methylpyrazole-5-carboxamide has a molecular weight of 449.52 g/mol, XLogP of 2.06, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-tert-butyl-N-[(2S)-1-(cyanomethylamino)-3-[3-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-1-oxopropan-2-yl]-1-methylpyrazole-5-carboxamide is sourced from PubChem (CID 45271038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).