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

C64H76Cl3F11IN13O7 — CID 159465785

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

tert-butyl 3-iodo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl 3-[3-(trifluoromethyl)pyrrolidin-1-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;N-(3-chloro-4-fluorophenyl)-3-[3-(trifluoromethyl)pyrrolidin-1-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide;phenyl N-(3-chloro-4-fluorophenyl)carbamate;trifluoromethylcyclopentane;hydrochloride (PubChem CID 159465785) has the molecular formula C64H76Cl3F11IN13O7 and a molecular weight of 1581.64 g/mol. Its IUPAC name is tert-butyl 3-iodo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl 3-[3-(trifluoromethyl)pyrrolidin-1-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;N-(3-chloro-4-fluorophenyl)-3-[3-(trifluoromethyl)pyrrolidin-1-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide;phenyl N-(3-chloro-4-fluorophenyl)carbamate;trifluoromethylcyclopentane;hydrochloride.

Molecular Properties

• Compound Name: tert-butyl 3-iodo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl 3-[3-(trifluoromethyl)pyrrolidin-1-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;N-(3-chloro-4-fluorophenyl)-3-[3-(trifluoromethyl)pyrrolidin-1-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide;phenyl N-(3-chloro-4-fluorophenyl)carbamate;trifluoromethylcyclopentane;hydrochloride
• PubChem CID: 159465785
• Molecular Formula: C64H76Cl3F11IN13O7
• Molecular Weight: 1581.64 g/mol
• Exact Mass: 1579.39
• IUPAC Name: tert-butyl 3-iodo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl 3-[3-(trifluoromethyl)pyrrolidin-1-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;N-(3-chloro-4-fluorophenyl)-3-[3-(trifluoromethyl)pyrrolidin-1-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide;phenyl N-(3-chloro-4-fluorophenyl)carbamate;trifluoromethylcyclopentane;hydrochloride
• SMILES: CC(C)(C)OC(=O)N1CCn2ncc(I)c2C1.CC(C)(C)OC(=O)N1CCn2ncc(N3CCC(C(F)(F)F)C3)c2C1.Cl.FC(F)(F)C1CCCC1.O=C(Nc1ccc(F)c(Cl)c1)N1CCn2ncc(N3CCC(C(F)(F)F)C3)c2C1.O=C(Nc1ccc(F)c(Cl)c1)Oc1ccccc1
• InChI: InChI=1S/C18H18ClF4N5O.C16H23F3N4O2.C13H9ClFNO2.C11H16IN3O2.C6H9F3.ClH/c19-13-7-12(1-2-14(13)20)25-17(29)27-5-6-28-16(10-27)15(8-24-28)26-4-3-11(9-26)18(21,22)23;1-15(2,3)25-14(24)22-6-7-23-13(10-22)12(8-20-23)21-5-4-11(9-21)16(17,18)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;7-6(8,9)5-3-1-2-4-5;/h1-2,7-8,11H,3-6,9-10H2,(H,25,29);8,11H,4-7,9-10H2,1-3H3;1-8H,(H,16,17);6H,4-5,7H2,1-3H3;5H,1-4H2;1H
• InChIKey: UMOMRURHEYKXKK-UHFFFAOYSA-N
• XLogP: 16.62
• TPSA: 189.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 5
• Heavy Atoms: 99
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1581.64
LogP ≤ 5	16.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

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-[3-(trifluoromethyl)pyrrolidin-1-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;N-(3-chloro-4-fluorophenyl)-3-[3-(trifluoromethyl)pyrrolidin-1-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide;phenyl N-(3-chloro-4-fluorophenyl)carbamate;trifluoromethylcyclopentane;hydrochloride?

The IUPAC name of tert-butyl 3-iodo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl 3-[3-(trifluoromethyl)pyrrolidin-1-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;N-(3-chloro-4-fluorophenyl)-3-[3-(trifluoromethyl)pyrrolidin-1-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide;phenyl N-(3-chloro-4-fluorophenyl)carbamate;trifluoromethylcyclopentane;hydrochloride (CID 159465785) is tert-butyl 3-iodo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl 3-[3-(trifluoromethyl)pyrrolidin-1-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;N-(3-chloro-4-fluorophenyl)-3-[3-(trifluoromethyl)pyrrolidin-1-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide;phenyl N-(3-chloro-4-fluorophenyl)carbamate;trifluoromethylcyclopentane;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-[3-(trifluoromethyl)pyrrolidin-1-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;N-(3-chloro-4-fluorophenyl)-3-[3-(trifluoromethyl)pyrrolidin-1-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide;phenyl N-(3-chloro-4-fluorophenyl)carbamate;trifluoromethylcyclopentane;hydrochloride?

The canonical SMILES for tert-butyl 3-iodo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl 3-[3-(trifluoromethyl)pyrrolidin-1-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;N-(3-chloro-4-fluorophenyl)-3-[3-(trifluoromethyl)pyrrolidin-1-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide;phenyl N-(3-chloro-4-fluorophenyl)carbamate;trifluoromethylcyclopentane;hydrochloride is CC(C)(C)OC(=O)N1CCn2ncc(I)c2C1.CC(C)(C)OC(=O)N1CCn2ncc(N3CCC(C(F)(F)F)C3)c2C1.Cl.FC(F)(F)C1CCCC1.O=C(Nc1ccc(F)c(Cl)c1)N1CCn2ncc(N3CCC(C(F)(F)F)C3)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-[3-(trifluoromethyl)pyrrolidin-1-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;N-(3-chloro-4-fluorophenyl)-3-[3-(trifluoromethyl)pyrrolidin-1-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide;phenyl N-(3-chloro-4-fluorophenyl)carbamate;trifluoromethylcyclopentane;hydrochloride?

The InChIKey is UMOMRURHEYKXKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClF4N5O.C16H23F3N4O2.C13H9ClFNO2.C11H16IN3O2.C6H9F3.ClH/c19-13-7-12(1-2-14(13)20)25-17(29)27-5-6-28-16(10-27)15(8-24-28)26-4-3-11(9-26)18(21,22)23;1-15(2,3)25-14(24)22-6-7-23-13(10-22)12(8-20-23)21-5-4-11(9-21)16(17,18)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;7-6(8,9)5-3-1-2-4-5;/h1-2,7-8,11H,3-6,9-10H2,(H,25,29);8,11H,4-7,9-10H2,1-3H3;1-8H,(H,16,17);6H,4-5,7H2,1-3H3;5H,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-[3-(trifluoromethyl)pyrrolidin-1-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;N-(3-chloro-4-fluorophenyl)-3-[3-(trifluoromethyl)pyrrolidin-1-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide;phenyl N-(3-chloro-4-fluorophenyl)carbamate;trifluoromethylcyclopentane;hydrochloride?

tert-butyl 3-iodo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl 3-[3-(trifluoromethyl)pyrrolidin-1-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;N-(3-chloro-4-fluorophenyl)-3-[3-(trifluoromethyl)pyrrolidin-1-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide;phenyl N-(3-chloro-4-fluorophenyl)carbamate;trifluoromethylcyclopentane;hydrochloride has a molecular weight of 1581.64 g/mol, XLogP of 16.62, 5 rotatable bonds, 2 hydrogen bond donors, and 15 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-[3-(trifluoromethyl)pyrrolidin-1-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;N-(3-chloro-4-fluorophenyl)-3-[3-(trifluoromethyl)pyrrolidin-1-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide;phenyl N-(3-chloro-4-fluorophenyl)carbamate;trifluoromethylcyclopentane;hydrochloride is sourced from PubChem (CID 159465785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).