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

C64H76Cl3F2IN16O7 — CID 159104974

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

tert-butyl 3-(3-cyanopyrrolidin-1-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl 3-iodo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;N-(3-chloro-4-fluorophenyl)-3-(3-cyanopyrrolidin-1-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide;cyclopentanecarbonitrile;phenyl N-(3-chloro-4-fluorophenyl)carbamate;hydrochloride (PubChem CID 159104974) has the molecular formula C64H76Cl3F2IN16O7 and a molecular weight of 1452.68 g/mol. Its IUPAC name is tert-butyl 3-(3-cyanopyrrolidin-1-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl 3-iodo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;N-(3-chloro-4-fluorophenyl)-3-(3-cyanopyrrolidin-1-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide;cyclopentanecarbonitrile;phenyl N-(3-chloro-4-fluorophenyl)carbamate;hydrochloride.

Molecular Properties

• Compound Name: tert-butyl 3-(3-cyanopyrrolidin-1-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl 3-iodo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;N-(3-chloro-4-fluorophenyl)-3-(3-cyanopyrrolidin-1-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide;cyclopentanecarbonitrile;phenyl N-(3-chloro-4-fluorophenyl)carbamate;hydrochloride
• PubChem CID: 159104974
• Molecular Formula: C64H76Cl3F2IN16O7
• Molecular Weight: 1452.68 g/mol
• Exact Mass: 1450.42
• IUPAC Name: tert-butyl 3-(3-cyanopyrrolidin-1-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl 3-iodo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;N-(3-chloro-4-fluorophenyl)-3-(3-cyanopyrrolidin-1-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide;cyclopentanecarbonitrile;phenyl N-(3-chloro-4-fluorophenyl)carbamate;hydrochloride
• SMILES: CC(C)(C)OC(=O)N1CCn2ncc(I)c2C1.CC(C)(C)OC(=O)N1CCn2ncc(N3CCC(C#N)C3)c2C1.Cl.N#CC1CCCC1.N#CC1CCN(c2cnn3c2CN(C(=O)Nc2ccc(F)c(Cl)c2)CC3)C1.O=C(Nc1ccc(F)c(Cl)c1)Oc1ccccc1
• InChI: InChI=1S/C18H18ClFN6O.C16H23N5O2.C13H9ClFNO2.C11H16IN3O2.C6H9N.ClH/c19-14-7-13(1-2-15(14)20)23-18(27)25-5-6-26-17(11-25)16(9-22-26)24-4-3-12(8-21)10-24;1-16(2,3)23-15(22)20-6-7-21-14(11-20)13(9-18-21)19-5-4-12(8-17)10-19;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;7-5-6-3-1-2-4-6;/h1-2,7,9,12H,3-6,10-11H2,(H,23,27);9,12H,4-7,10-11H2,1-3H3;1-8H,(H,16,17);6H,4-5,7H2,1-3H3;6H,1-4H2;1H
• InChIKey: CIYVAQAVPAALKG-UHFFFAOYSA-N
• XLogP: 13.51
• TPSA: 261.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 18
• Rotatable Bonds: 5
• Heavy Atoms: 93
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1452.68
LogP ≤ 5	13.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of tert-butyl 3-(3-cyanopyrrolidin-1-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl 3-iodo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;N-(3-chloro-4-fluorophenyl)-3-(3-cyanopyrrolidin-1-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide;cyclopentanecarbonitrile;phenyl N-(3-chloro-4-fluorophenyl)carbamate;hydrochloride (CID 159104974) is tert-butyl 3-(3-cyanopyrrolidin-1-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl 3-iodo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;N-(3-chloro-4-fluorophenyl)-3-(3-cyanopyrrolidin-1-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide;cyclopentanecarbonitrile;phenyl N-(3-chloro-4-fluorophenyl)carbamate;hydrochloride.

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

The canonical SMILES for tert-butyl 3-(3-cyanopyrrolidin-1-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl 3-iodo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;N-(3-chloro-4-fluorophenyl)-3-(3-cyanopyrrolidin-1-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide;cyclopentanecarbonitrile;phenyl N-(3-chloro-4-fluorophenyl)carbamate;hydrochloride is CC(C)(C)OC(=O)N1CCn2ncc(I)c2C1.CC(C)(C)OC(=O)N1CCn2ncc(N3CCC(C#N)C3)c2C1.Cl.N#CC1CCCC1.N#CC1CCN(c2cnn3c2CN(C(=O)Nc2ccc(F)c(Cl)c2)CC3)C1.O=C(Nc1ccc(F)c(Cl)c1)Oc1ccccc1.

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

The InChIKey is CIYVAQAVPAALKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClFN6O.C16H23N5O2.C13H9ClFNO2.C11H16IN3O2.C6H9N.ClH/c19-14-7-13(1-2-15(14)20)23-18(27)25-5-6-26-17(11-25)16(9-22-26)24-4-3-12(8-21)10-24;1-16(2,3)23-15(22)20-6-7-21-14(11-20)13(9-18-21)19-5-4-12(8-17)10-19;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;7-5-6-3-1-2-4-6;/h1-2,7,9,12H,3-6,10-11H2,(H,23,27);9,12H,4-7,10-11H2,1-3H3;1-8H,(H,16,17);6H,4-5,7H2,1-3H3;6H,1-4H2;1H.

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

tert-butyl 3-(3-cyanopyrrolidin-1-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl 3-iodo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;N-(3-chloro-4-fluorophenyl)-3-(3-cyanopyrrolidin-1-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide;cyclopentanecarbonitrile;phenyl N-(3-chloro-4-fluorophenyl)carbamate;hydrochloride has a molecular weight of 1452.68 g/mol, XLogP of 13.51, 5 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-(3-cyanopyrrolidin-1-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl 3-iodo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;N-(3-chloro-4-fluorophenyl)-3-(3-cyanopyrrolidin-1-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide;cyclopentanecarbonitrile;phenyl N-(3-chloro-4-fluorophenyl)carbamate;hydrochloride is sourced from PubChem (CID 159104974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).