potassium;tert-butyl 2-(3-chloro-4-fluorophenyl)-1',1'-difluoro-3-iodospiro[4,6-dihydropyrazolo[1,5-a]pyrazine-7,3'-cyclobutane]-5-carboxylate;tert-butyl 2-(3-chloro-4-fluorophenyl)-1',1'-difluoro-3-isocyanospiro[4,6-dihydropyrazolo[1,5-a]pyrazine-7,3'-cyclobutane]-5-carboxylate;tert-butyl 2-(3-chloro-4-fluorophenyl)-1',1'-difluorospiro[4,6-dihydropyrazolo[1,5-a]pyrazine-7,3'-cyclobutane]-5-carboxylate;carbanide;2-(3-chloro-4-fluorophenyl)-1',1'-difluorospiro[5,6-dihydro-4H-pyrazolo[1,5-a]pyrazine-7,3'-cyclobutane];iodomethane;methane

C80H88Cl4F12I2KN13O6 — CID 160944158

About potassium;tert-butyl 2-(3-chloro-4-fluorophenyl)-1',1'-difluoro-3-iodospiro[4,6-dihydropyrazolo[1,5-a]pyrazine-7,3'-cyclobutane]-5-carboxylate;tert-butyl 2-(3-chloro-4-fluorophenyl)-1',1'-difluoro-3-isocyanospiro[4,6-dihydropyrazolo[1,5-a]pyrazine-7,3'-cyclobutane]-5-carboxylate;tert-butyl 2-(3-chloro-4-fluorophenyl)-1',1'-difluorospiro[4,6-dihydropyrazolo[1,5-a]pyrazine-7,3'-cyclobutane]-5-carboxylate;carbanide;2-(3-chloro-4-fluorophenyl)-1',1'-difluorospiro[5,6-dihydro-4H-pyrazolo[1,5-a]pyrazine-7,3'-cyclobutane];iodomethane;methane

potassium;tert-butyl 2-(3-chloro-4-fluorophenyl)-1',1'-difluoro-3-iodospiro[4,6-dihydropyrazolo[1,5-a]pyrazine-7,3'-cyclobutane]-5-carboxylate;tert-butyl 2-(3-chloro-4-fluorophenyl)-1',1'-difluoro-3-isocyanospiro[4,6-dihydropyrazolo[1,5-a]pyrazine-7,3'-cyclobutane]-5-carboxylate;tert-butyl 2-(3-chloro-4-fluorophenyl)-1',1'-difluorospiro[4,6-dihydropyrazolo[1,5-a]pyrazine-7,3'-cyclobutane]-5-carboxylate;carbanide;2-(3-chloro-4-fluorophenyl)-1',1'-difluorospiro[5,6-dihydro-4H-pyrazolo[1,5-a]pyrazine-7,3'-cyclobutane];iodomethane;methane (PubChem CID 160944158) has the molecular formula C80H88Cl4F12I2KN13O6 and a molecular weight of 1990.36 g/mol. Its IUPAC name is potassium;tert-butyl 2-(3-chloro-4-fluorophenyl)-1',1'-difluoro-3-iodospiro[4,6-dihydropyrazolo[1,5-a]pyrazine-7,3'-cyclobutane]-5-carboxylate;tert-butyl 2-(3-chloro-4-fluorophenyl)-1',1'-difluoro-3-isocyanospiro[4,6-dihydropyrazolo[1,5-a]pyrazine-7,3'-cyclobutane]-5-carboxylate;tert-butyl 2-(3-chloro-4-fluorophenyl)-1',1'-difluorospiro[4,6-dihydropyrazolo[1,5-a]pyrazine-7,3'-cyclobutane]-5-carboxylate;carbanide;2-(3-chloro-4-fluorophenyl)-1',1'-difluorospiro[5,6-dihydro-4H-pyrazolo[1,5-a]pyrazine-7,3'-cyclobutane];iodomethane;methane.

Molecular Properties

• Compound Name: potassium;tert-butyl 2-(3-chloro-4-fluorophenyl)-1',1'-difluoro-3-iodospiro[4,6-dihydropyrazolo[1,5-a]pyrazine-7,3'-cyclobutane]-5-carboxylate;tert-butyl 2-(3-chloro-4-fluorophenyl)-1',1'-difluoro-3-isocyanospiro[4,6-dihydropyrazolo[1,5-a]pyrazine-7,3'-cyclobutane]-5-carboxylate;tert-butyl 2-(3-chloro-4-fluorophenyl)-1',1'-difluorospiro[4,6-dihydropyrazolo[1,5-a]pyrazine-7,3'-cyclobutane]-5-carboxylate;carbanide;2-(3-chloro-4-fluorophenyl)-1',1'-difluorospiro[5,6-dihydro-4H-pyrazolo[1,5-a]pyrazine-7,3'-cyclobutane];iodomethane;methane
• PubChem CID: 160944158
• Molecular Formula: C80H88Cl4F12I2KN13O6
• Molecular Weight: 1990.36 g/mol
• Exact Mass: 1987.33
• IUPAC Name: potassium;tert-butyl 2-(3-chloro-4-fluorophenyl)-1',1'-difluoro-3-iodospiro[4,6-dihydropyrazolo[1,5-a]pyrazine-7,3'-cyclobutane]-5-carboxylate;tert-butyl 2-(3-chloro-4-fluorophenyl)-1',1'-difluoro-3-isocyanospiro[4,6-dihydropyrazolo[1,5-a]pyrazine-7,3'-cyclobutane]-5-carboxylate;tert-butyl 2-(3-chloro-4-fluorophenyl)-1',1'-difluorospiro[4,6-dihydropyrazolo[1,5-a]pyrazine-7,3'-cyclobutane]-5-carboxylate;carbanide;2-(3-chloro-4-fluorophenyl)-1',1'-difluorospiro[5,6-dihydro-4H-pyrazolo[1,5-a]pyrazine-7,3'-cyclobutane];iodomethane;methane
• SMILES: C.C.CC(C)(C)OC(=O)N1Cc2c(I)c(-c3ccc(F)c(Cl)c3)nn2C2(C1)CC(F)(F)C2.CC(C)(C)OC(=O)N1Cc2cc(-c3ccc(F)c(Cl)c3)nn2C2(C1)CC(F)(F)C2.CI.Fc1ccc(-c2cc3n(n2)C2(CNC3)CC(F)(F)C2)cc1Cl.[C-]#[N+]c1c(-c2ccc(F)c(Cl)c2)nn2c1CN(C(=O)OC(C)(C)C)CC21CC(F)(F)C1.[CH3-].[K+]
• InChI: InChI=1S/C21H20ClF3N4O2.C20H20ClF3IN3O2.C20H21ClF3N3O2.C15H13ClF3N3.CH3I.2CH4.CH3.K/c1-19(2,3)31-18(30)28-8-15-17(26-4)16(12-5-6-14(23)13(22)7-12)27-29(15)20(11-28)9-21(24,25)10-20;1-18(2,3)30-17(29)27-7-14-15(25)16(11-4-5-13(22)12(21)6-11)26-28(14)19(10-27)8-20(23,24)9-19;1-18(2,3)29-17(28)26-8-13-7-16(12-4-5-15(22)14(21)6-12)25-27(13)19(11-26)9-20(23,24)10-19;16-11-3-9(1-2-12(11)17)13-4-10-5-20-8-14(22(10)21-13)6-15(18,19)7-14;1-2;;;;/h5-7H,8-11H2,1-3H3;4-6H,7-10H2,1-3H3;4-7H,8-11H2,1-3H3;1-4,20H,5-8H2;1H3;2*1H4;1H3;/q;;;;;;;-1;+1
• InChIKey: RLGGIBINCWBDQJ-UHFFFAOYSA-N
• XLogP: 20.16
• TPSA: 176.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 15
• Rotatable Bonds: 4
• Heavy Atoms: 118
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1990.36
LogP ≤ 5	20.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of potassium;tert-butyl 2-(3-chloro-4-fluorophenyl)-1',1'-difluoro-3-iodospiro[4,6-dihydropyrazolo[1,5-a]pyrazine-7,3'-cyclobutane]-5-carboxylate;tert-butyl 2-(3-chloro-4-fluorophenyl)-1',1'-difluoro-3-isocyanospiro[4,6-dihydropyrazolo[1,5-a]pyrazine-7,3'-cyclobutane]-5-carboxylate;tert-butyl 2-(3-chloro-4-fluorophenyl)-1',1'-difluorospiro[4,6-dihydropyrazolo[1,5-a]pyrazine-7,3'-cyclobutane]-5-carboxylate;carbanide;2-(3-chloro-4-fluorophenyl)-1',1'-difluorospiro[5,6-dihydro-4H-pyrazolo[1,5-a]pyrazine-7,3'-cyclobutane];iodomethane;methane?

The IUPAC name of potassium;tert-butyl 2-(3-chloro-4-fluorophenyl)-1',1'-difluoro-3-iodospiro[4,6-dihydropyrazolo[1,5-a]pyrazine-7,3'-cyclobutane]-5-carboxylate;tert-butyl 2-(3-chloro-4-fluorophenyl)-1',1'-difluoro-3-isocyanospiro[4,6-dihydropyrazolo[1,5-a]pyrazine-7,3'-cyclobutane]-5-carboxylate;tert-butyl 2-(3-chloro-4-fluorophenyl)-1',1'-difluorospiro[4,6-dihydropyrazolo[1,5-a]pyrazine-7,3'-cyclobutane]-5-carboxylate;carbanide;2-(3-chloro-4-fluorophenyl)-1',1'-difluorospiro[5,6-dihydro-4H-pyrazolo[1,5-a]pyrazine-7,3'-cyclobutane];iodomethane;methane (CID 160944158) is potassium;tert-butyl 2-(3-chloro-4-fluorophenyl)-1',1'-difluoro-3-iodospiro[4,6-dihydropyrazolo[1,5-a]pyrazine-7,3'-cyclobutane]-5-carboxylate;tert-butyl 2-(3-chloro-4-fluorophenyl)-1',1'-difluoro-3-isocyanospiro[4,6-dihydropyrazolo[1,5-a]pyrazine-7,3'-cyclobutane]-5-carboxylate;tert-butyl 2-(3-chloro-4-fluorophenyl)-1',1'-difluorospiro[4,6-dihydropyrazolo[1,5-a]pyrazine-7,3'-cyclobutane]-5-carboxylate;carbanide;2-(3-chloro-4-fluorophenyl)-1',1'-difluorospiro[5,6-dihydro-4H-pyrazolo[1,5-a]pyrazine-7,3'-cyclobutane];iodomethane;methane.

What is the SMILES notation for potassium;tert-butyl 2-(3-chloro-4-fluorophenyl)-1',1'-difluoro-3-iodospiro[4,6-dihydropyrazolo[1,5-a]pyrazine-7,3'-cyclobutane]-5-carboxylate;tert-butyl 2-(3-chloro-4-fluorophenyl)-1',1'-difluoro-3-isocyanospiro[4,6-dihydropyrazolo[1,5-a]pyrazine-7,3'-cyclobutane]-5-carboxylate;tert-butyl 2-(3-chloro-4-fluorophenyl)-1',1'-difluorospiro[4,6-dihydropyrazolo[1,5-a]pyrazine-7,3'-cyclobutane]-5-carboxylate;carbanide;2-(3-chloro-4-fluorophenyl)-1',1'-difluorospiro[5,6-dihydro-4H-pyrazolo[1,5-a]pyrazine-7,3'-cyclobutane];iodomethane;methane?

The canonical SMILES for potassium;tert-butyl 2-(3-chloro-4-fluorophenyl)-1',1'-difluoro-3-iodospiro[4,6-dihydropyrazolo[1,5-a]pyrazine-7,3'-cyclobutane]-5-carboxylate;tert-butyl 2-(3-chloro-4-fluorophenyl)-1',1'-difluoro-3-isocyanospiro[4,6-dihydropyrazolo[1,5-a]pyrazine-7,3'-cyclobutane]-5-carboxylate;tert-butyl 2-(3-chloro-4-fluorophenyl)-1',1'-difluorospiro[4,6-dihydropyrazolo[1,5-a]pyrazine-7,3'-cyclobutane]-5-carboxylate;carbanide;2-(3-chloro-4-fluorophenyl)-1',1'-difluorospiro[5,6-dihydro-4H-pyrazolo[1,5-a]pyrazine-7,3'-cyclobutane];iodomethane;methane is C.C.CC(C)(C)OC(=O)N1Cc2c(I)c(-c3ccc(F)c(Cl)c3)nn2C2(C1)CC(F)(F)C2.CC(C)(C)OC(=O)N1Cc2cc(-c3ccc(F)c(Cl)c3)nn2C2(C1)CC(F)(F)C2.CI.Fc1ccc(-c2cc3n(n2)C2(CNC3)CC(F)(F)C2)cc1Cl.[C-]#[N+]c1c(-c2ccc(F)c(Cl)c2)nn2c1CN(C(=O)OC(C)(C)C)CC21CC(F)(F)C1.[CH3-].[K+].

What is the InChIKey of potassium;tert-butyl 2-(3-chloro-4-fluorophenyl)-1',1'-difluoro-3-iodospiro[4,6-dihydropyrazolo[1,5-a]pyrazine-7,3'-cyclobutane]-5-carboxylate;tert-butyl 2-(3-chloro-4-fluorophenyl)-1',1'-difluoro-3-isocyanospiro[4,6-dihydropyrazolo[1,5-a]pyrazine-7,3'-cyclobutane]-5-carboxylate;tert-butyl 2-(3-chloro-4-fluorophenyl)-1',1'-difluorospiro[4,6-dihydropyrazolo[1,5-a]pyrazine-7,3'-cyclobutane]-5-carboxylate;carbanide;2-(3-chloro-4-fluorophenyl)-1',1'-difluorospiro[5,6-dihydro-4H-pyrazolo[1,5-a]pyrazine-7,3'-cyclobutane];iodomethane;methane?

The InChIKey is RLGGIBINCWBDQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClF3N4O2.C20H20ClF3IN3O2.C20H21ClF3N3O2.C15H13ClF3N3.CH3I.2CH4.CH3.K/c1-19(2,3)31-18(30)28-8-15-17(26-4)16(12-5-6-14(23)13(22)7-12)27-29(15)20(11-28)9-21(24,25)10-20;1-18(2,3)30-17(29)27-7-14-15(25)16(11-4-5-13(22)12(21)6-11)26-28(14)19(10-27)8-20(23,24)9-19;1-18(2,3)29-17(28)26-8-13-7-16(12-4-5-15(22)14(21)6-12)25-27(13)19(11-26)9-20(23,24)10-19;16-11-3-9(1-2-12(11)17)13-4-10-5-20-8-14(22(10)21-13)6-15(18,19)7-14;1-2;;;;/h5-7H,8-11H2,1-3H3;4-6H,7-10H2,1-3H3;4-7H,8-11H2,1-3H3;1-4,20H,5-8H2;1H3;2*1H4;1H3;/q;;;;;;;-1;+1.

What are the key properties of potassium;tert-butyl 2-(3-chloro-4-fluorophenyl)-1',1'-difluoro-3-iodospiro[4,6-dihydropyrazolo[1,5-a]pyrazine-7,3'-cyclobutane]-5-carboxylate;tert-butyl 2-(3-chloro-4-fluorophenyl)-1',1'-difluoro-3-isocyanospiro[4,6-dihydropyrazolo[1,5-a]pyrazine-7,3'-cyclobutane]-5-carboxylate;tert-butyl 2-(3-chloro-4-fluorophenyl)-1',1'-difluorospiro[4,6-dihydropyrazolo[1,5-a]pyrazine-7,3'-cyclobutane]-5-carboxylate;carbanide;2-(3-chloro-4-fluorophenyl)-1',1'-difluorospiro[5,6-dihydro-4H-pyrazolo[1,5-a]pyrazine-7,3'-cyclobutane];iodomethane;methane?

potassium;tert-butyl 2-(3-chloro-4-fluorophenyl)-1',1'-difluoro-3-iodospiro[4,6-dihydropyrazolo[1,5-a]pyrazine-7,3'-cyclobutane]-5-carboxylate;tert-butyl 2-(3-chloro-4-fluorophenyl)-1',1'-difluoro-3-isocyanospiro[4,6-dihydropyrazolo[1,5-a]pyrazine-7,3'-cyclobutane]-5-carboxylate;tert-butyl 2-(3-chloro-4-fluorophenyl)-1',1'-difluorospiro[4,6-dihydropyrazolo[1,5-a]pyrazine-7,3'-cyclobutane]-5-carboxylate;carbanide;2-(3-chloro-4-fluorophenyl)-1',1'-difluorospiro[5,6-dihydro-4H-pyrazolo[1,5-a]pyrazine-7,3'-cyclobutane];iodomethane;methane has a molecular weight of 1990.36 g/mol, XLogP of 20.16, 4 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for potassium;tert-butyl 2-(3-chloro-4-fluorophenyl)-1',1'-difluoro-3-iodospiro[4,6-dihydropyrazolo[1,5-a]pyrazine-7,3'-cyclobutane]-5-carboxylate;tert-butyl 2-(3-chloro-4-fluorophenyl)-1',1'-difluoro-3-isocyanospiro[4,6-dihydropyrazolo[1,5-a]pyrazine-7,3'-cyclobutane]-5-carboxylate;tert-butyl 2-(3-chloro-4-fluorophenyl)-1',1'-difluorospiro[4,6-dihydropyrazolo[1,5-a]pyrazine-7,3'-cyclobutane]-5-carboxylate;carbanide;2-(3-chloro-4-fluorophenyl)-1',1'-difluorospiro[5,6-dihydro-4H-pyrazolo[1,5-a]pyrazine-7,3'-cyclobutane];iodomethane;methane is sourced from PubChem (CID 160944158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).