tert-butyl (6S)-3-(3,3-difluoropyrrolidin-1-yl)-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl (6S)-3-iodo-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;(6S)-N-(3-chloro-4-fluorophenyl)-3-(3,3-difluoropyrrolidin-1-yl)-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide;3,3-difluoropyrrolidine;phenyl N-(3-chloro-4-fluorophenyl)carbamate;hydrochloride

C63H78Cl3F8IN14O7 — CID 159083072

About tert-butyl (6S)-3-(3,3-difluoropyrrolidin-1-yl)-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl (6S)-3-iodo-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;(6S)-N-(3-chloro-4-fluorophenyl)-3-(3,3-difluoropyrrolidin-1-yl)-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide;3,3-difluoropyrrolidine;phenyl N-(3-chloro-4-fluorophenyl)carbamate;hydrochloride

tert-butyl (6S)-3-(3,3-difluoropyrrolidin-1-yl)-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl (6S)-3-iodo-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;(6S)-N-(3-chloro-4-fluorophenyl)-3-(3,3-difluoropyrrolidin-1-yl)-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide;3,3-difluoropyrrolidine;phenyl N-(3-chloro-4-fluorophenyl)carbamate;hydrochloride (PubChem CID 159083072) has the molecular formula C63H78Cl3F8IN14O7 and a molecular weight of 1528.65 g/mol. Its IUPAC name is tert-butyl (6S)-3-(3,3-difluoropyrrolidin-1-yl)-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl (6S)-3-iodo-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;(6S)-N-(3-chloro-4-fluorophenyl)-3-(3,3-difluoropyrrolidin-1-yl)-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide;3,3-difluoropyrrolidine;phenyl N-(3-chloro-4-fluorophenyl)carbamate;hydrochloride.

Molecular Properties

• Compound Name: tert-butyl (6S)-3-(3,3-difluoropyrrolidin-1-yl)-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl (6S)-3-iodo-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;(6S)-N-(3-chloro-4-fluorophenyl)-3-(3,3-difluoropyrrolidin-1-yl)-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide;3,3-difluoropyrrolidine;phenyl N-(3-chloro-4-fluorophenyl)carbamate;hydrochloride
• PubChem CID: 159083072
• Molecular Formula: C63H78Cl3F8IN14O7
• Molecular Weight: 1528.65 g/mol
• Exact Mass: 1526.42
• IUPAC Name: tert-butyl (6S)-3-(3,3-difluoropyrrolidin-1-yl)-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl (6S)-3-iodo-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;(6S)-N-(3-chloro-4-fluorophenyl)-3-(3,3-difluoropyrrolidin-1-yl)-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide;3,3-difluoropyrrolidine;phenyl N-(3-chloro-4-fluorophenyl)carbamate;hydrochloride
• SMILES: C[C@H]1Cn2ncc(I)c2CN1C(=O)OC(C)(C)C.C[C@H]1Cn2ncc(N3CCC(F)(F)C3)c2CN1C(=O)Nc1ccc(F)c(Cl)c1.C[C@H]1Cn2ncc(N3CCC(F)(F)C3)c2CN1C(=O)OC(C)(C)C.Cl.FC1(F)CCNC1.O=C(Nc1ccc(F)c(Cl)c1)Oc1ccccc1
• InChI: InChI=1S/C18H19ClF3N5O.C16H24F2N4O2.C13H9ClFNO2.C12H18IN3O2.C4H7F2N.ClH/c1-11-8-27-16(15(7-23-27)25-5-4-18(21,22)10-25)9-26(11)17(28)24-12-2-3-14(20)13(19)6-12;1-11-8-22-13(9-21(11)14(23)24-15(2,3)4)12(7-19-22)20-6-5-16(17,18)10-20;14-11-8-9(6-7-12(11)15)16-13(17)18-10-4-2-1-3-5-10;1-8-6-16-10(9(13)5-14-16)7-15(8)11(17)18-12(2,3)4;5-4(6)1-2-7-3-4;/h2-3,6-7,11H,4-5,8-10H2,1H3,(H,24,28);7,11H,5-6,8-10H2,1-4H3;1-8H,(H,16,17);5,8H,6-7H2,1-4H3;7H,1-3H2;1H/t2*11-;;8-;;/m00.0../s1
• InChIKey: MRHJZELYSWYSRU-NWTZKVSJSA-N
• XLogP: 14.58
• TPSA: 201.72 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 5
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1528.65
LogP ≤ 5	14.58
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (6S)-3-(3,3-difluoropyrrolidin-1-yl)-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl (6S)-3-iodo-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;(6S)-N-(3-chloro-4-fluorophenyl)-3-(3,3-difluoropyrrolidin-1-yl)-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide;3,3-difluoropyrrolidine;phenyl N-(3-chloro-4-fluorophenyl)carbamate;hydrochloride?

The IUPAC name of tert-butyl (6S)-3-(3,3-difluoropyrrolidin-1-yl)-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl (6S)-3-iodo-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;(6S)-N-(3-chloro-4-fluorophenyl)-3-(3,3-difluoropyrrolidin-1-yl)-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide;3,3-difluoropyrrolidine;phenyl N-(3-chloro-4-fluorophenyl)carbamate;hydrochloride (CID 159083072) is tert-butyl (6S)-3-(3,3-difluoropyrrolidin-1-yl)-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl (6S)-3-iodo-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;(6S)-N-(3-chloro-4-fluorophenyl)-3-(3,3-difluoropyrrolidin-1-yl)-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide;3,3-difluoropyrrolidine;phenyl N-(3-chloro-4-fluorophenyl)carbamate;hydrochloride.

What is the SMILES notation for tert-butyl (6S)-3-(3,3-difluoropyrrolidin-1-yl)-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl (6S)-3-iodo-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;(6S)-N-(3-chloro-4-fluorophenyl)-3-(3,3-difluoropyrrolidin-1-yl)-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide;3,3-difluoropyrrolidine;phenyl N-(3-chloro-4-fluorophenyl)carbamate;hydrochloride?

The canonical SMILES for tert-butyl (6S)-3-(3,3-difluoropyrrolidin-1-yl)-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl (6S)-3-iodo-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;(6S)-N-(3-chloro-4-fluorophenyl)-3-(3,3-difluoropyrrolidin-1-yl)-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide;3,3-difluoropyrrolidine;phenyl N-(3-chloro-4-fluorophenyl)carbamate;hydrochloride is C[C@H]1Cn2ncc(I)c2CN1C(=O)OC(C)(C)C.C[C@H]1Cn2ncc(N3CCC(F)(F)C3)c2CN1C(=O)Nc1ccc(F)c(Cl)c1.C[C@H]1Cn2ncc(N3CCC(F)(F)C3)c2CN1C(=O)OC(C)(C)C.Cl.FC1(F)CCNC1.O=C(Nc1ccc(F)c(Cl)c1)Oc1ccccc1.

What is the InChIKey of tert-butyl (6S)-3-(3,3-difluoropyrrolidin-1-yl)-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl (6S)-3-iodo-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;(6S)-N-(3-chloro-4-fluorophenyl)-3-(3,3-difluoropyrrolidin-1-yl)-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide;3,3-difluoropyrrolidine;phenyl N-(3-chloro-4-fluorophenyl)carbamate;hydrochloride?

The InChIKey is MRHJZELYSWYSRU-NWTZKVSJSA-N. The full InChI is InChI=1S/C18H19ClF3N5O.C16H24F2N4O2.C13H9ClFNO2.C12H18IN3O2.C4H7F2N.ClH/c1-11-8-27-16(15(7-23-27)25-5-4-18(21,22)10-25)9-26(11)17(28)24-12-2-3-14(20)13(19)6-12;1-11-8-22-13(9-21(11)14(23)24-15(2,3)4)12(7-19-22)20-6-5-16(17,18)10-20;14-11-8-9(6-7-12(11)15)16-13(17)18-10-4-2-1-3-5-10;1-8-6-16-10(9(13)5-14-16)7-15(8)11(17)18-12(2,3)4;5-4(6)1-2-7-3-4;/h2-3,6-7,11H,4-5,8-10H2,1H3,(H,24,28);7,11H,5-6,8-10H2,1-4H3;1-8H,(H,16,17);5,8H,6-7H2,1-4H3;7H,1-3H2;1H/t2*11-;;8-;;/m00.0../s1.

What are the key properties of tert-butyl (6S)-3-(3,3-difluoropyrrolidin-1-yl)-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl (6S)-3-iodo-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;(6S)-N-(3-chloro-4-fluorophenyl)-3-(3,3-difluoropyrrolidin-1-yl)-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide;3,3-difluoropyrrolidine;phenyl N-(3-chloro-4-fluorophenyl)carbamate;hydrochloride?

tert-butyl (6S)-3-(3,3-difluoropyrrolidin-1-yl)-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl (6S)-3-iodo-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;(6S)-N-(3-chloro-4-fluorophenyl)-3-(3,3-difluoropyrrolidin-1-yl)-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide;3,3-difluoropyrrolidine;phenyl N-(3-chloro-4-fluorophenyl)carbamate;hydrochloride has a molecular weight of 1528.65 g/mol, XLogP of 14.58, 5 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (6S)-3-(3,3-difluoropyrrolidin-1-yl)-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl (6S)-3-iodo-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;(6S)-N-(3-chloro-4-fluorophenyl)-3-(3,3-difluoropyrrolidin-1-yl)-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide;3,3-difluoropyrrolidine;phenyl N-(3-chloro-4-fluorophenyl)carbamate;hydrochloride is sourced from PubChem (CID 159083072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).