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

C22H25N7O3 — CID 45272753

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

3-tert-butyl-N-[(2S)-1-(cyanomethylamino)-3-[3-(1,3,4-oxadiazol-2-yl)phenyl]-1-oxopropan-2-yl]-1-methylpyrazole-5-carboxamide (PubChem CID 45272753) has the molecular formula C22H25N7O3 and a molecular weight of 435.49 g/mol. Its IUPAC name is 3-tert-butyl-N-[(2S)-1-(cyanomethylamino)-3-[3-(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-(1,3,4-oxadiazol-2-yl)phenyl]-1-oxopropan-2-yl]-1-methylpyrazole-5-carboxamide
• PubChem CID: 45272753
• Molecular Formula: C22H25N7O3
• Molecular Weight: 435.49 g/mol
• Exact Mass: 435.20
• IUPAC Name: 3-tert-butyl-N-[(2S)-1-(cyanomethylamino)-3-[3-(1,3,4-oxadiazol-2-yl)phenyl]-1-oxopropan-2-yl]-1-methylpyrazole-5-carboxamide
• SMILES: Cn1nc(C(C)(C)C)cc1C(=O)N[C@@H](Cc1cccc(-c2nnco2)c1)C(=O)NCC#N
• InChI: InChI=1S/C22H25N7O3/c1-22(2,3)18-12-17(29(4)28-18)20(31)26-16(19(30)24-9-8-23)11-14-6-5-7-15(10-14)21-27-25-13-32-21/h5-7,10,12-13,16H,9,11H2,1-4H3,(H,24,30)(H,26,31)/t16-/m0/s1
• InChIKey: TXEWBLHLNYNUAG-INIZCTEOSA-N
• XLogP: 1.75
• TPSA: 138.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	435.49
LogP ≤ 5	1.75
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-(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-(1,3,4-oxadiazol-2-yl)phenyl]-1-oxopropan-2-yl]-1-methylpyrazole-5-carboxamide (CID 45272753) is 3-tert-butyl-N-[(2S)-1-(cyanomethylamino)-3-[3-(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-(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-(1,3,4-oxadiazol-2-yl)phenyl]-1-oxopropan-2-yl]-1-methylpyrazole-5-carboxamide is Cn1nc(C(C)(C)C)cc1C(=O)N[C@@H](Cc1cccc(-c2nnco2)c1)C(=O)NCC#N.

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

The InChIKey is TXEWBLHLNYNUAG-INIZCTEOSA-N. The full InChI is InChI=1S/C22H25N7O3/c1-22(2,3)18-12-17(29(4)28-18)20(31)26-16(19(30)24-9-8-23)11-14-6-5-7-15(10-14)21-27-25-13-32-21/h5-7,10,12-13,16H,9,11H2,1-4H3,(H,24,30)(H,26,31)/t16-/m0/s1.

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

3-tert-butyl-N-[(2S)-1-(cyanomethylamino)-3-[3-(1,3,4-oxadiazol-2-yl)phenyl]-1-oxopropan-2-yl]-1-methylpyrazole-5-carboxamide has a molecular weight of 435.49 g/mol, XLogP of 1.75, 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-(1,3,4-oxadiazol-2-yl)phenyl]-1-oxopropan-2-yl]-1-methylpyrazole-5-carboxamide is sourced from PubChem (CID 45272753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).