tert-butyl 3-iodo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl 3-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;N-(3-chloro-4-fluorophenyl)-3-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide;8-oxa-3-azabicyclo[3.2.1]octane;phenyl N-(3-chloro-4-fluorophenyl)carbamate;hydrochloride

C66H84Cl3F2IN14O10 — CID 158702236

About tert-butyl 3-iodo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl 3-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;N-(3-chloro-4-fluorophenyl)-3-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide;8-oxa-3-azabicyclo[3.2.1]octane;phenyl N-(3-chloro-4-fluorophenyl)carbamate;hydrochloride

tert-butyl 3-iodo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl 3-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;N-(3-chloro-4-fluorophenyl)-3-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide;8-oxa-3-azabicyclo[3.2.1]octane;phenyl N-(3-chloro-4-fluorophenyl)carbamate;hydrochloride (PubChem CID 158702236) has the molecular formula C66H84Cl3F2IN14O10 and a molecular weight of 1504.74 g/mol. Its IUPAC name is tert-butyl 3-iodo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl 3-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;N-(3-chloro-4-fluorophenyl)-3-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide;8-oxa-3-azabicyclo[3.2.1]octane;phenyl N-(3-chloro-4-fluorophenyl)carbamate;hydrochloride.

Molecular Properties

• Compound Name: tert-butyl 3-iodo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl 3-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;N-(3-chloro-4-fluorophenyl)-3-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide;8-oxa-3-azabicyclo[3.2.1]octane;phenyl N-(3-chloro-4-fluorophenyl)carbamate;hydrochloride
• PubChem CID: 158702236
• Molecular Formula: C66H84Cl3F2IN14O10
• Molecular Weight: 1504.74 g/mol
• Exact Mass: 1502.46
• IUPAC Name: tert-butyl 3-iodo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl 3-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;N-(3-chloro-4-fluorophenyl)-3-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide;8-oxa-3-azabicyclo[3.2.1]octane;phenyl N-(3-chloro-4-fluorophenyl)carbamate;hydrochloride
• SMILES: C1CC2CNCC1O2.CC(C)(C)OC(=O)N1CCn2ncc(I)c2C1.CC(C)(C)OC(=O)N1CCn2ncc(N3CC4CCC(C3)O4)c2C1.Cl.O=C(Nc1ccc(F)c(Cl)c1)N1CCn2ncc(N3CC4CCC(C3)O4)c2C1.O=C(Nc1ccc(F)c(Cl)c1)Oc1ccccc1
• InChI: InChI=1S/C19H21ClFN5O2.C17H26N4O3.C13H9ClFNO2.C11H16IN3O2.C6H11NO.ClH/c20-15-7-12(1-4-16(15)21)23-19(27)24-5-6-26-18(11-24)17(8-22-26)25-9-13-2-3-14(10-25)28-13;1-17(2,3)24-16(22)19-6-7-21-15(11-19)14(8-18-21)20-9-12-4-5-13(10-20)23-12;14-11-8-9(6-7-12(11)15)16-13(17)18-10-4-2-1-3-5-10;1-11(2,3)17-10(16)14-4-5-15-9(7-14)8(12)6-13-15;1-2-6-4-7-3-5(1)8-6;/h1,4,7-8,13-14H,2-3,5-6,9-11H2,(H,23,27);8,12-13H,4-7,9-11H2,1-3H3;1-8H,(H,16,17);6H,4-5,7H2,1-3H3;5-7H,1-4H2;1H
• InChIKey: SQOCYCWVEYAYPE-UHFFFAOYSA-N
• XLogP: 11.98
• TPSA: 229.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 19
• Rotatable Bonds: 5
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1504.74
LogP ≤ 5	11.98
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-iodo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl 3-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;N-(3-chloro-4-fluorophenyl)-3-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide;8-oxa-3-azabicyclo[3.2.1]octane;phenyl N-(3-chloro-4-fluorophenyl)carbamate;hydrochloride?

The IUPAC name of tert-butyl 3-iodo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl 3-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;N-(3-chloro-4-fluorophenyl)-3-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide;8-oxa-3-azabicyclo[3.2.1]octane;phenyl N-(3-chloro-4-fluorophenyl)carbamate;hydrochloride (CID 158702236) is tert-butyl 3-iodo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl 3-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;N-(3-chloro-4-fluorophenyl)-3-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide;8-oxa-3-azabicyclo[3.2.1]octane;phenyl N-(3-chloro-4-fluorophenyl)carbamate;hydrochloride.

What is the SMILES notation for tert-butyl 3-iodo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl 3-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;N-(3-chloro-4-fluorophenyl)-3-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide;8-oxa-3-azabicyclo[3.2.1]octane;phenyl N-(3-chloro-4-fluorophenyl)carbamate;hydrochloride?

The canonical SMILES for tert-butyl 3-iodo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl 3-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;N-(3-chloro-4-fluorophenyl)-3-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide;8-oxa-3-azabicyclo[3.2.1]octane;phenyl N-(3-chloro-4-fluorophenyl)carbamate;hydrochloride is C1CC2CNCC1O2.CC(C)(C)OC(=O)N1CCn2ncc(I)c2C1.CC(C)(C)OC(=O)N1CCn2ncc(N3CC4CCC(C3)O4)c2C1.Cl.O=C(Nc1ccc(F)c(Cl)c1)N1CCn2ncc(N3CC4CCC(C3)O4)c2C1.O=C(Nc1ccc(F)c(Cl)c1)Oc1ccccc1.

What is the InChIKey of tert-butyl 3-iodo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl 3-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;N-(3-chloro-4-fluorophenyl)-3-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide;8-oxa-3-azabicyclo[3.2.1]octane;phenyl N-(3-chloro-4-fluorophenyl)carbamate;hydrochloride?

The InChIKey is SQOCYCWVEYAYPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClFN5O2.C17H26N4O3.C13H9ClFNO2.C11H16IN3O2.C6H11NO.ClH/c20-15-7-12(1-4-16(15)21)23-19(27)24-5-6-26-18(11-24)17(8-22-26)25-9-13-2-3-14(10-25)28-13;1-17(2,3)24-16(22)19-6-7-21-15(11-19)14(8-18-21)20-9-12-4-5-13(10-20)23-12;14-11-8-9(6-7-12(11)15)16-13(17)18-10-4-2-1-3-5-10;1-11(2,3)17-10(16)14-4-5-15-9(7-14)8(12)6-13-15;1-2-6-4-7-3-5(1)8-6;/h1,4,7-8,13-14H,2-3,5-6,9-11H2,(H,23,27);8,12-13H,4-7,9-11H2,1-3H3;1-8H,(H,16,17);6H,4-5,7H2,1-3H3;5-7H,1-4H2;1H.

What are the key properties of tert-butyl 3-iodo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl 3-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;N-(3-chloro-4-fluorophenyl)-3-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide;8-oxa-3-azabicyclo[3.2.1]octane;phenyl N-(3-chloro-4-fluorophenyl)carbamate;hydrochloride?

tert-butyl 3-iodo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl 3-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;N-(3-chloro-4-fluorophenyl)-3-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide;8-oxa-3-azabicyclo[3.2.1]octane;phenyl N-(3-chloro-4-fluorophenyl)carbamate;hydrochloride has a molecular weight of 1504.74 g/mol, XLogP of 11.98, 5 rotatable bonds, 3 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-iodo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl 3-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;N-(3-chloro-4-fluorophenyl)-3-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide;8-oxa-3-azabicyclo[3.2.1]octane;phenyl N-(3-chloro-4-fluorophenyl)carbamate;hydrochloride is sourced from PubChem (CID 158702236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).