potassium;tert-butyl 3-carbamoyl-2-(3-chloro-4-fluorophenyl)-7-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl 2-(3-chloro-4-fluorophenyl)-3-iodo-7-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl 2-(3-chloro-4-fluorophenyl)-3-isocyano-7-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;carbanide;2-(3-chloro-4-fluorophenyl)-5-[2-(4-isocyanophenyl)acetyl]-7-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide;2-(3-chloro-4-fluorophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-3-carboxamide;copper(1+);iodomethane;methane;cyanide

C99H98Cl5CuF20I2KN21O10 — CID 158030003

About potassium;tert-butyl 3-carbamoyl-2-(3-chloro-4-fluorophenyl)-7-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl 2-(3-chloro-4-fluorophenyl)-3-iodo-7-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl 2-(3-chloro-4-fluorophenyl)-3-isocyano-7-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;carbanide;2-(3-chloro-4-fluorophenyl)-5-[2-(4-isocyanophenyl)acetyl]-7-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide;2-(3-chloro-4-fluorophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-3-carboxamide;copper(1+);iodomethane;methane;cyanide

potassium;tert-butyl 3-carbamoyl-2-(3-chloro-4-fluorophenyl)-7-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl 2-(3-chloro-4-fluorophenyl)-3-iodo-7-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl 2-(3-chloro-4-fluorophenyl)-3-isocyano-7-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;carbanide;2-(3-chloro-4-fluorophenyl)-5-[2-(4-isocyanophenyl)acetyl]-7-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide;2-(3-chloro-4-fluorophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-3-carboxamide;copper(1+);iodomethane;methane;cyanide (PubChem CID 158030003) has the molecular formula C99H98Cl5CuF20I2KN21O10 and a molecular weight of 2655.69 g/mol. Its IUPAC name is potassium;tert-butyl 3-carbamoyl-2-(3-chloro-4-fluorophenyl)-7-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl 2-(3-chloro-4-fluorophenyl)-3-iodo-7-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl 2-(3-chloro-4-fluorophenyl)-3-isocyano-7-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;carbanide;2-(3-chloro-4-fluorophenyl)-5-[2-(4-isocyanophenyl)acetyl]-7-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide;2-(3-chloro-4-fluorophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-3-carboxamide;copper(1+);iodomethane;methane;cyanide.

Molecular Properties

• Compound Name: potassium;tert-butyl 3-carbamoyl-2-(3-chloro-4-fluorophenyl)-7-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl 2-(3-chloro-4-fluorophenyl)-3-iodo-7-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl 2-(3-chloro-4-fluorophenyl)-3-isocyano-7-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;carbanide;2-(3-chloro-4-fluorophenyl)-5-[2-(4-isocyanophenyl)acetyl]-7-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide;2-(3-chloro-4-fluorophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-3-carboxamide;copper(1+);iodomethane;methane;cyanide
• PubChem CID: 158030003
• Molecular Formula: C99H98Cl5CuF20I2KN21O10
• Molecular Weight: 2655.69 g/mol
• Exact Mass: 2651.30
• IUPAC Name: potassium;tert-butyl 3-carbamoyl-2-(3-chloro-4-fluorophenyl)-7-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl 2-(3-chloro-4-fluorophenyl)-3-iodo-7-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl 2-(3-chloro-4-fluorophenyl)-3-isocyano-7-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;carbanide;2-(3-chloro-4-fluorophenyl)-5-[2-(4-isocyanophenyl)acetyl]-7-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide;2-(3-chloro-4-fluorophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-3-carboxamide;copper(1+);iodomethane;methane;cyanide
• SMILES: C.C.C.CC(C)(C)OC(=O)N1Cc2c(C(N)=O)c(-c3ccc(F)c(Cl)c3)nn2C(C(F)(F)F)C1.CC(C)(C)OC(=O)N1Cc2c(I)c(-c3ccc(F)c(Cl)c3)nn2C(C(F)(F)F)C1.CI.NC(=O)c1c(-c2ccc(F)c(Cl)c2)nn2c1CNCC2C(F)(F)F.[C-]#N.[C-]#[N+]c1c(-c2ccc(F)c(Cl)c2)nn2c1CN(C(=O)OC(C)(C)C)CC2C(F)(F)F.[C-]#[N+]c1ccc(CC(=O)N2Cc3c(C(N)=O)c(-c4ccc(F)c(Cl)c4)nn3C(C(F)(F)F)C2)cc1.[CH3-].[Cu+].[K+]
• InChI: InChI=1S/C23H16ClF4N5O2.C19H19ClF4N4O3.C19H17ClF4N4O2.C18H17ClF4IN3O2.C14H11ClF4N4O.CH3I.CN.3CH4.CH3.Cu.K/c1-30-14-5-2-12(3-6-14)8-19(34)32-10-17-20(22(29)35)21(13-4-7-16(25)15(24)9-13)31-33(17)18(11-32)23(26,27)28;1-18(2,3)31-17(30)27-7-12-14(16(25)29)15(9-4-5-11(21)10(20)6-9)26-28(12)13(8-27)19(22,23)24;1-18(2,3)30-17(29)27-8-13-16(25-4)15(10-5-6-12(21)11(20)7-10)26-28(13)14(9-27)19(22,23)24;1-17(2,3)29-16(28)26-7-12-14(24)15(9-4-5-11(20)10(19)6-9)25-27(12)13(8-26)18(21,22)23;15-7-3-6(1-2-8(7)16)12-11(13(20)24)9-4-21-5-10(14(17,18)19)23(9)22-12;2*1-2;;;;;;/h2-7,9,18H,8,10-11H2,(H2,29,35);4-6,13H,7-8H2,1-3H3,(H2,25,29);5-7,14H,8-9H2,1-3H3;4-6,13H,7-8H2,1-3H3;1-3,10,21H,4-5H2,(H2,20,24);1H3;;3*1H4;1H3;;/q;;;;;;-1;;;;-1;2*+1
• InChIKey: RLTMQTILUFINDY-UHFFFAOYSA-N
• XLogP: 23.68
• TPSA: 371.84 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 22
• Rotatable Bonds: 10
• Heavy Atoms: 159
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2655.69
LogP ≤ 5	23.68
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	22

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 3-carbamoyl-2-(3-chloro-4-fluorophenyl)-7-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl 2-(3-chloro-4-fluorophenyl)-3-iodo-7-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl 2-(3-chloro-4-fluorophenyl)-3-isocyano-7-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;carbanide;2-(3-chloro-4-fluorophenyl)-5-[2-(4-isocyanophenyl)acetyl]-7-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide;2-(3-chloro-4-fluorophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-3-carboxamide;copper(1+);iodomethane;methane;cyanide?

The IUPAC name of potassium;tert-butyl 3-carbamoyl-2-(3-chloro-4-fluorophenyl)-7-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl 2-(3-chloro-4-fluorophenyl)-3-iodo-7-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl 2-(3-chloro-4-fluorophenyl)-3-isocyano-7-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;carbanide;2-(3-chloro-4-fluorophenyl)-5-[2-(4-isocyanophenyl)acetyl]-7-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide;2-(3-chloro-4-fluorophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-3-carboxamide;copper(1+);iodomethane;methane;cyanide (CID 158030003) is potassium;tert-butyl 3-carbamoyl-2-(3-chloro-4-fluorophenyl)-7-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl 2-(3-chloro-4-fluorophenyl)-3-iodo-7-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl 2-(3-chloro-4-fluorophenyl)-3-isocyano-7-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;carbanide;2-(3-chloro-4-fluorophenyl)-5-[2-(4-isocyanophenyl)acetyl]-7-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide;2-(3-chloro-4-fluorophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-3-carboxamide;copper(1+);iodomethane;methane;cyanide.

What is the SMILES notation for potassium;tert-butyl 3-carbamoyl-2-(3-chloro-4-fluorophenyl)-7-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl 2-(3-chloro-4-fluorophenyl)-3-iodo-7-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl 2-(3-chloro-4-fluorophenyl)-3-isocyano-7-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;carbanide;2-(3-chloro-4-fluorophenyl)-5-[2-(4-isocyanophenyl)acetyl]-7-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide;2-(3-chloro-4-fluorophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-3-carboxamide;copper(1+);iodomethane;methane;cyanide?

The canonical SMILES for potassium;tert-butyl 3-carbamoyl-2-(3-chloro-4-fluorophenyl)-7-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl 2-(3-chloro-4-fluorophenyl)-3-iodo-7-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl 2-(3-chloro-4-fluorophenyl)-3-isocyano-7-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;carbanide;2-(3-chloro-4-fluorophenyl)-5-[2-(4-isocyanophenyl)acetyl]-7-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide;2-(3-chloro-4-fluorophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-3-carboxamide;copper(1+);iodomethane;methane;cyanide is C.C.C.CC(C)(C)OC(=O)N1Cc2c(C(N)=O)c(-c3ccc(F)c(Cl)c3)nn2C(C(F)(F)F)C1.CC(C)(C)OC(=O)N1Cc2c(I)c(-c3ccc(F)c(Cl)c3)nn2C(C(F)(F)F)C1.CI.NC(=O)c1c(-c2ccc(F)c(Cl)c2)nn2c1CNCC2C(F)(F)F.[C-]#N.[C-]#[N+]c1c(-c2ccc(F)c(Cl)c2)nn2c1CN(C(=O)OC(C)(C)C)CC2C(F)(F)F.[C-]#[N+]c1ccc(CC(=O)N2Cc3c(C(N)=O)c(-c4ccc(F)c(Cl)c4)nn3C(C(F)(F)F)C2)cc1.[CH3-].[Cu+].[K+].

What is the InChIKey of potassium;tert-butyl 3-carbamoyl-2-(3-chloro-4-fluorophenyl)-7-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl 2-(3-chloro-4-fluorophenyl)-3-iodo-7-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl 2-(3-chloro-4-fluorophenyl)-3-isocyano-7-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;carbanide;2-(3-chloro-4-fluorophenyl)-5-[2-(4-isocyanophenyl)acetyl]-7-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide;2-(3-chloro-4-fluorophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-3-carboxamide;copper(1+);iodomethane;methane;cyanide?

The InChIKey is RLTMQTILUFINDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16ClF4N5O2.C19H19ClF4N4O3.C19H17ClF4N4O2.C18H17ClF4IN3O2.C14H11ClF4N4O.CH3I.CN.3CH4.CH3.Cu.K/c1-30-14-5-2-12(3-6-14)8-19(34)32-10-17-20(22(29)35)21(13-4-7-16(25)15(24)9-13)31-33(17)18(11-32)23(26,27)28;1-18(2,3)31-17(30)27-7-12-14(16(25)29)15(9-4-5-11(21)10(20)6-9)26-28(12)13(8-27)19(22,23)24;1-18(2,3)30-17(29)27-8-13-16(25-4)15(10-5-6-12(21)11(20)7-10)26-28(13)14(9-27)19(22,23)24;1-17(2,3)29-16(28)26-7-12-14(24)15(9-4-5-11(20)10(19)6-9)25-27(12)13(8-26)18(21,22)23;15-7-3-6(1-2-8(7)16)12-11(13(20)24)9-4-21-5-10(14(17,18)19)23(9)22-12;2*1-2;;;;;;/h2-7,9,18H,8,10-11H2,(H2,29,35);4-6,13H,7-8H2,1-3H3,(H2,25,29);5-7,14H,8-9H2,1-3H3;4-6,13H,7-8H2,1-3H3;1-3,10,21H,4-5H2,(H2,20,24);1H3;;3*1H4;1H3;;/q;;;;;;-1;;;;-1;2*+1.

What are the key properties of potassium;tert-butyl 3-carbamoyl-2-(3-chloro-4-fluorophenyl)-7-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl 2-(3-chloro-4-fluorophenyl)-3-iodo-7-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl 2-(3-chloro-4-fluorophenyl)-3-isocyano-7-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;carbanide;2-(3-chloro-4-fluorophenyl)-5-[2-(4-isocyanophenyl)acetyl]-7-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide;2-(3-chloro-4-fluorophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-3-carboxamide;copper(1+);iodomethane;methane;cyanide?

potassium;tert-butyl 3-carbamoyl-2-(3-chloro-4-fluorophenyl)-7-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl 2-(3-chloro-4-fluorophenyl)-3-iodo-7-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl 2-(3-chloro-4-fluorophenyl)-3-isocyano-7-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;carbanide;2-(3-chloro-4-fluorophenyl)-5-[2-(4-isocyanophenyl)acetyl]-7-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide;2-(3-chloro-4-fluorophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-3-carboxamide;copper(1+);iodomethane;methane;cyanide has a molecular weight of 2655.69 g/mol, XLogP of 23.68, 10 rotatable bonds, 4 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for potassium;tert-butyl 3-carbamoyl-2-(3-chloro-4-fluorophenyl)-7-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl 2-(3-chloro-4-fluorophenyl)-3-iodo-7-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl 2-(3-chloro-4-fluorophenyl)-3-isocyano-7-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;carbanide;2-(3-chloro-4-fluorophenyl)-5-[2-(4-isocyanophenyl)acetyl]-7-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide;2-(3-chloro-4-fluorophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-3-carboxamide;copper(1+);iodomethane;methane;cyanide is sourced from PubChem (CID 158030003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).