tert-butyl 3-(cyanomethyl)-3-(3-cyclopropylimino-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl)azetidine-1-carboxylate

C19H24N6O3 — CID 146011720

About tert-butyl 3-(cyanomethyl)-3-(3-cyclopropylimino-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl)azetidine-1-carboxylate

tert-butyl 3-(cyanomethyl)-3-(3-cyclopropylimino-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl)azetidine-1-carboxylate (PubChem CID 146011720) has the molecular formula C19H24N6O3 and a molecular weight of 384.44 g/mol. Its IUPAC name is tert-butyl 3-(cyanomethyl)-3-(3-cyclopropylimino-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl)azetidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-(cyanomethyl)-3-(3-cyclopropylimino-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl)azetidine-1-carboxylate
• PubChem CID: 146011720
• Molecular Formula: C19H24N6O3
• Molecular Weight: 384.44 g/mol
• Exact Mass: 384.19
• IUPAC Name: tert-butyl 3-(cyanomethyl)-3-(3-cyclopropylimino-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl)azetidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CC(CC#N)(N2N/C(=N\C3CC3)C3C(=O)N=CC=C32)C1
• InChI: InChI=1S/C19H24N6O3/c1-18(2,3)28-17(27)24-10-19(11-24,7-8-20)25-13-6-9-21-16(26)14(13)15(23-25)22-12-4-5-12/h6,9,12,14H,4-5,7,10-11H2,1-3H3,(H,22,23)
• InChIKey: SHNQAORBSYSIJA-UHFFFAOYSA-N
• XLogP: 1.38
• TPSA: 110.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	384.44
LogP ≤ 5	1.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(cyanomethyl)-3-(3-cyclopropylimino-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl)azetidine-1-carboxylate?

The IUPAC name of tert-butyl 3-(cyanomethyl)-3-(3-cyclopropylimino-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl)azetidine-1-carboxylate (CID 146011720) is tert-butyl 3-(cyanomethyl)-3-(3-cyclopropylimino-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl)azetidine-1-carboxylate.

What is the SMILES notation for tert-butyl 3-(cyanomethyl)-3-(3-cyclopropylimino-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl)azetidine-1-carboxylate?

The canonical SMILES for tert-butyl 3-(cyanomethyl)-3-(3-cyclopropylimino-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl)azetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(CC#N)(N2N/C(=N\C3CC3)C3C(=O)N=CC=C32)C1.

What is the InChIKey of tert-butyl 3-(cyanomethyl)-3-(3-cyclopropylimino-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl)azetidine-1-carboxylate?

The InChIKey is SHNQAORBSYSIJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N6O3/c1-18(2,3)28-17(27)24-10-19(11-24,7-8-20)25-13-6-9-21-16(26)14(13)15(23-25)22-12-4-5-12/h6,9,12,14H,4-5,7,10-11H2,1-3H3,(H,22,23).

What are the key properties of tert-butyl 3-(cyanomethyl)-3-(3-cyclopropylimino-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl)azetidine-1-carboxylate?

tert-butyl 3-(cyanomethyl)-3-(3-cyclopropylimino-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl)azetidine-1-carboxylate has a molecular weight of 384.44 g/mol, XLogP of 1.38, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-(cyanomethyl)-3-(3-cyclopropylimino-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl)azetidine-1-carboxylate is sourced from PubChem (CID 146011720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).