tert-butyl 3-[[3-carbamoyl-2-(3-chloro-4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carbonyl]amino]azetidine-1-carboxylate

C22H26ClFN6O4 — CID 118071210

About tert-butyl 3-[[3-carbamoyl-2-(3-chloro-4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carbonyl]amino]azetidine-1-carboxylate

tert-butyl 3-[[3-carbamoyl-2-(3-chloro-4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carbonyl]amino]azetidine-1-carboxylate (PubChem CID 118071210) has the molecular formula C22H26ClFN6O4 and a molecular weight of 492.94 g/mol. Its IUPAC name is tert-butyl 3-[[3-carbamoyl-2-(3-chloro-4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carbonyl]amino]azetidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[[3-carbamoyl-2-(3-chloro-4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carbonyl]amino]azetidine-1-carboxylate
• PubChem CID: 118071210
• Molecular Formula: C22H26ClFN6O4
• Molecular Weight: 492.94 g/mol
• Exact Mass: 492.17
• IUPAC Name: tert-butyl 3-[[3-carbamoyl-2-(3-chloro-4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carbonyl]amino]azetidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CC(NC(=O)N2CCn3nc(-c4ccc(F)c(Cl)c4)c(C(N)=O)c3C2)C1
• InChI: InChI=1S/C22H26ClFN6O4/c1-22(2,3)34-21(33)29-9-13(10-29)26-20(32)28-6-7-30-16(11-28)17(19(25)31)18(27-30)12-4-5-15(24)14(23)8-12/h4-5,8,13H,6-7,9-11H2,1-3H3,(H2,25,31)(H,26,32)
• InChIKey: TYYRGTAEAZSFAN-UHFFFAOYSA-N
• XLogP: 2.59
• TPSA: 122.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	492.94
LogP ≤ 5	2.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[3-carbamoyl-2-(3-chloro-4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carbonyl]amino]azetidine-1-carboxylate?

The IUPAC name of tert-butyl 3-[[3-carbamoyl-2-(3-chloro-4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carbonyl]amino]azetidine-1-carboxylate (CID 118071210) is tert-butyl 3-[[3-carbamoyl-2-(3-chloro-4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carbonyl]amino]azetidine-1-carboxylate.

What is the SMILES notation for tert-butyl 3-[[3-carbamoyl-2-(3-chloro-4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carbonyl]amino]azetidine-1-carboxylate?

The canonical SMILES for tert-butyl 3-[[3-carbamoyl-2-(3-chloro-4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carbonyl]amino]azetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(NC(=O)N2CCn3nc(-c4ccc(F)c(Cl)c4)c(C(N)=O)c3C2)C1.

What is the InChIKey of tert-butyl 3-[[3-carbamoyl-2-(3-chloro-4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carbonyl]amino]azetidine-1-carboxylate?

The InChIKey is TYYRGTAEAZSFAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClFN6O4/c1-22(2,3)34-21(33)29-9-13(10-29)26-20(32)28-6-7-30-16(11-28)17(19(25)31)18(27-30)12-4-5-15(24)14(23)8-12/h4-5,8,13H,6-7,9-11H2,1-3H3,(H2,25,31)(H,26,32).

What are the key properties of tert-butyl 3-[[3-carbamoyl-2-(3-chloro-4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carbonyl]amino]azetidine-1-carboxylate?

tert-butyl 3-[[3-carbamoyl-2-(3-chloro-4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carbonyl]amino]azetidine-1-carboxylate has a molecular weight of 492.94 g/mol, XLogP of 2.59, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[[3-carbamoyl-2-(3-chloro-4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carbonyl]amino]azetidine-1-carboxylate is sourced from PubChem (CID 118071210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).