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

C23H27N7O4 — CID 45270212

About 3-tert-butyl-N-[(2S)-1-(cyanomethylamino)-3-[3-[5-(hydroxymethyl)-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-(hydroxymethyl)-1,3,4-oxadiazol-2-yl]phenyl]-1-oxopropan-2-yl]-1-methylpyrazole-5-carboxamide (PubChem CID 45270212) has the molecular formula C23H27N7O4 and a molecular weight of 465.51 g/mol. Its IUPAC name is 3-tert-butyl-N-[(2S)-1-(cyanomethylamino)-3-[3-[5-(hydroxymethyl)-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-(hydroxymethyl)-1,3,4-oxadiazol-2-yl]phenyl]-1-oxopropan-2-yl]-1-methylpyrazole-5-carboxamide
• PubChem CID: 45270212
• Molecular Formula: C23H27N7O4
• Molecular Weight: 465.51 g/mol
• Exact Mass: 465.21
• IUPAC Name: 3-tert-butyl-N-[(2S)-1-(cyanomethylamino)-3-[3-[5-(hydroxymethyl)-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(-c2nnc(CO)o2)c1)C(=O)NCC#N
• InChI: InChI=1S/C23H27N7O4/c1-23(2,3)18-12-17(30(4)29-18)21(33)26-16(20(32)25-9-8-24)11-14-6-5-7-15(10-14)22-28-27-19(13-31)34-22/h5-7,10,12,16,31H,9,11,13H2,1-4H3,(H,25,32)(H,26,33)/t16-/m0/s1
• InChIKey: ZZDKLZGEJYCCFB-INIZCTEOSA-N
• XLogP: 1.24
• TPSA: 158.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	465.51
LogP ≤ 5	1.24
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

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-(hydroxymethyl)-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-(hydroxymethyl)-1,3,4-oxadiazol-2-yl]phenyl]-1-oxopropan-2-yl]-1-methylpyrazole-5-carboxamide (CID 45270212) is 3-tert-butyl-N-[(2S)-1-(cyanomethylamino)-3-[3-[5-(hydroxymethyl)-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-(hydroxymethyl)-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-(hydroxymethyl)-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(-c2nnc(CO)o2)c1)C(=O)NCC#N.

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

The InChIKey is ZZDKLZGEJYCCFB-INIZCTEOSA-N. The full InChI is InChI=1S/C23H27N7O4/c1-23(2,3)18-12-17(30(4)29-18)21(33)26-16(20(32)25-9-8-24)11-14-6-5-7-15(10-14)22-28-27-19(13-31)34-22/h5-7,10,12,16,31H,9,11,13H2,1-4H3,(H,25,32)(H,26,33)/t16-/m0/s1.

What are the key properties of 3-tert-butyl-N-[(2S)-1-(cyanomethylamino)-3-[3-[5-(hydroxymethyl)-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-(hydroxymethyl)-1,3,4-oxadiazol-2-yl]phenyl]-1-oxopropan-2-yl]-1-methylpyrazole-5-carboxamide has a molecular weight of 465.51 g/mol, XLogP of 1.24, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-tert-butyl-N-[(2S)-1-(cyanomethylamino)-3-[3-[5-(hydroxymethyl)-1,3,4-oxadiazol-2-yl]phenyl]-1-oxopropan-2-yl]-1-methylpyrazole-5-carboxamide is sourced from PubChem (CID 45270212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).