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

C22H23FN6O3 — CID 146011723

IUPACtert-butyl 3-(cyanomethyl)-3-[3-(4-fluorophenyl)imino-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(CC#N)(N2N/C(=N\c3ccc(F)cc3)C3C(=O)N=CC=C32)C1
InChIInChI=1S/C22H23FN6O3/c1-21(2,3)32-20(31)28-12-22(13-28,9-10-24)29-16-8-11-25-19(30)17(16)18(27-29)26-15-6-4-14(23)5-7-15/h4-8,11,17H,9,12-13H2,1-3H3,(H,26,27)
InChIKeyUMJKITJYQGJCIV-UHFFFAOYSA-N
MW438.46 g/mol
LogP2.69
Rot. Bonds3

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

tert-butyl 3-(cyanomethyl)-3-[3-(4-fluorophenyl)imino-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]azetidine-1-carboxylate (PubChem CID 146011723) has the molecular formula C22H23FN6O3 and a molecular weight of 438.46 g/mol. Its IUPAC name is tert-butyl 3-(cyanomethyl)-3-[3-(4-fluorophenyl)imino-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(cyanomethyl)-3-[3-(4-fluorophenyl)imino-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]azetidine-1-carboxylate
PubChem CID146011723
Molecular FormulaC22H23FN6O3
Molecular Weight438.46 g/mol
Exact Mass438.18
IUPAC Nametert-butyl 3-(cyanomethyl)-3-[3-(4-fluorophenyl)imino-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(CC#N)(N2N/C(=N\c3ccc(F)cc3)C3C(=O)N=CC=C32)C1
InChIInChI=1S/C22H23FN6O3/c1-21(2,3)32-20(31)28-12-22(13-28,9-10-24)29-16-8-11-25-19(30)17(16)18(27-29)26-15-6-4-14(23)5-7-15/h4-8,11,17H,9,12-13H2,1-3H3,(H,26,27)
InChIKeyUMJKITJYQGJCIV-UHFFFAOYSA-N
XLogP2.69
TPSA110.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.46
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

US9957264, Example 5-19
CID 146011742
US9957264, Example 5-7
CID 146011730
US9957264, Example 5-8
CID 146011731

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(cyanomethyl)-3-[3-(4-fluorophenyl)imino-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(cyanomethyl)-3-[3-(4-fluorophenyl)imino-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]azetidine-1-carboxylate (CID 146011723) is tert-butyl 3-(cyanomethyl)-3-[3-(4-fluorophenyl)imino-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-(4-fluorophenyl)imino-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(cyanomethyl)-3-[3-(4-fluorophenyl)imino-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\c3ccc(F)cc3)C3C(=O)N=CC=C32)C1.
What is the InChIKey of tert-butyl 3-(cyanomethyl)-3-[3-(4-fluorophenyl)imino-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]azetidine-1-carboxylate?
The InChIKey is UMJKITJYQGJCIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN6O3/c1-21(2,3)32-20(31)28-12-22(13-28,9-10-24)29-16-8-11-25-19(30)17(16)18(27-29)26-15-6-4-14(23)5-7-15/h4-8,11,17H,9,12-13H2,1-3H3,(H,26,27).
What are the key properties of tert-butyl 3-(cyanomethyl)-3-[3-(4-fluorophenyl)imino-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]azetidine-1-carboxylate?
tert-butyl 3-(cyanomethyl)-3-[3-(4-fluorophenyl)imino-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]azetidine-1-carboxylate has a molecular weight of 438.46 g/mol, XLogP of 2.69, 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-(4-fluorophenyl)imino-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]azetidine-1-carboxylate is sourced from PubChem (CID 146011723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).