tert-butyl 7-tert-butyl-3-carbamoyl-2-(3-chloro-4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;7-tert-butyl-2-(3-chloro-4-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-3-carboxamide;deuteriomethane;5-N,7-ditert-butyl-2-(3-chloro-4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide

C62H81Cl3F3N13O6 — CID 158346758

About tert-butyl 7-tert-butyl-3-carbamoyl-2-(3-chloro-4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;7-tert-butyl-2-(3-chloro-4-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-3-carboxamide;deuteriomethane;5-N,7-ditert-butyl-2-(3-chloro-4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide

tert-butyl 7-tert-butyl-3-carbamoyl-2-(3-chloro-4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;7-tert-butyl-2-(3-chloro-4-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-3-carboxamide;deuteriomethane;5-N,7-ditert-butyl-2-(3-chloro-4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide (PubChem CID 158346758) has the molecular formula C62H81Cl3F3N13O6 and a molecular weight of 1268.77 g/mol. Its IUPAC name is tert-butyl 7-tert-butyl-3-carbamoyl-2-(3-chloro-4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;7-tert-butyl-2-(3-chloro-4-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-3-carboxamide;deuteriomethane;5-N,7-ditert-butyl-2-(3-chloro-4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide.

Molecular Properties

• Compound Name: tert-butyl 7-tert-butyl-3-carbamoyl-2-(3-chloro-4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;7-tert-butyl-2-(3-chloro-4-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-3-carboxamide;deuteriomethane;5-N,7-ditert-butyl-2-(3-chloro-4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide
• PubChem CID: 158346758
• Molecular Formula: C62H81Cl3F3N13O6
• Molecular Weight: 1268.77 g/mol
• Exact Mass: 1266.55
• IUPAC Name: tert-butyl 7-tert-butyl-3-carbamoyl-2-(3-chloro-4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;7-tert-butyl-2-(3-chloro-4-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-3-carboxamide;deuteriomethane;5-N,7-ditert-butyl-2-(3-chloro-4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide
• SMILES: CC(C)(C)C1CNCc2c(C(N)=O)c(-c3ccc(F)c(Cl)c3)nn21.CC(C)(C)NC(=O)N1Cc2c(C(N)=O)c(-c3ccc(F)c(Cl)c3)nn2C(C(C)(C)C)C1.CC(C)(C)OC(=O)N1Cc2c(C(N)=O)c(-c3ccc(F)c(Cl)c3)nn2C(C(C)(C)C)C1.[2H]C
• InChI: InChI=1S/C22H29ClFN5O2.C22H28ClFN4O3.C17H20ClFN4O.CH4/c1-21(2,3)16-11-28(20(31)26-22(4,5)6)10-15-17(19(25)30)18(27-29(15)16)12-7-8-14(24)13(23)9-12;1-21(2,3)16-11-27(20(30)31-22(4,5)6)10-15-17(19(25)29)18(26-28(15)16)12-7-8-14(24)13(23)9-12;1-17(2,3)13-8-21-7-12-14(16(20)24)15(22-23(12)13)9-4-5-11(19)10(18)6-9;/h7-9,16H,10-11H2,1-6H3,(H2,25,30)(H,26,31);7-9,16H,10-11H2,1-6H3,(H2,25,29);4-6,13,21H,7-8H2,1-3H3,(H2,20,24);1H4/i;;;1D
• InChIKey: GRVBPSTUEVGVOO-PBJKEDEQSA-N
• XLogP: 12.90
• TPSA: 256.64 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 6
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1268.77
LogP ≤ 5	12.90
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-tert-butyl-3-carbamoyl-2-(3-chloro-4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;7-tert-butyl-2-(3-chloro-4-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-3-carboxamide;deuteriomethane;5-N,7-ditert-butyl-2-(3-chloro-4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide?

The IUPAC name of tert-butyl 7-tert-butyl-3-carbamoyl-2-(3-chloro-4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;7-tert-butyl-2-(3-chloro-4-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-3-carboxamide;deuteriomethane;5-N,7-ditert-butyl-2-(3-chloro-4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide (CID 158346758) is tert-butyl 7-tert-butyl-3-carbamoyl-2-(3-chloro-4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;7-tert-butyl-2-(3-chloro-4-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-3-carboxamide;deuteriomethane;5-N,7-ditert-butyl-2-(3-chloro-4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide.

What is the SMILES notation for tert-butyl 7-tert-butyl-3-carbamoyl-2-(3-chloro-4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;7-tert-butyl-2-(3-chloro-4-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-3-carboxamide;deuteriomethane;5-N,7-ditert-butyl-2-(3-chloro-4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide?

The canonical SMILES for tert-butyl 7-tert-butyl-3-carbamoyl-2-(3-chloro-4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;7-tert-butyl-2-(3-chloro-4-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-3-carboxamide;deuteriomethane;5-N,7-ditert-butyl-2-(3-chloro-4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide is CC(C)(C)C1CNCc2c(C(N)=O)c(-c3ccc(F)c(Cl)c3)nn21.CC(C)(C)NC(=O)N1Cc2c(C(N)=O)c(-c3ccc(F)c(Cl)c3)nn2C(C(C)(C)C)C1.CC(C)(C)OC(=O)N1Cc2c(C(N)=O)c(-c3ccc(F)c(Cl)c3)nn2C(C(C)(C)C)C1.[2H]C.

What is the InChIKey of tert-butyl 7-tert-butyl-3-carbamoyl-2-(3-chloro-4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;7-tert-butyl-2-(3-chloro-4-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-3-carboxamide;deuteriomethane;5-N,7-ditert-butyl-2-(3-chloro-4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide?

The InChIKey is GRVBPSTUEVGVOO-PBJKEDEQSA-N. The full InChI is InChI=1S/C22H29ClFN5O2.C22H28ClFN4O3.C17H20ClFN4O.CH4/c1-21(2,3)16-11-28(20(31)26-22(4,5)6)10-15-17(19(25)30)18(27-29(15)16)12-7-8-14(24)13(23)9-12;1-21(2,3)16-11-27(20(30)31-22(4,5)6)10-15-17(19(25)29)18(26-28(15)16)12-7-8-14(24)13(23)9-12;1-17(2,3)13-8-21-7-12-14(16(20)24)15(22-23(12)13)9-4-5-11(19)10(18)6-9;/h7-9,16H,10-11H2,1-6H3,(H2,25,30)(H,26,31);7-9,16H,10-11H2,1-6H3,(H2,25,29);4-6,13,21H,7-8H2,1-3H3,(H2,20,24);1H4/i;;;1D.

What are the key properties of tert-butyl 7-tert-butyl-3-carbamoyl-2-(3-chloro-4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;7-tert-butyl-2-(3-chloro-4-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-3-carboxamide;deuteriomethane;5-N,7-ditert-butyl-2-(3-chloro-4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide?

tert-butyl 7-tert-butyl-3-carbamoyl-2-(3-chloro-4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;7-tert-butyl-2-(3-chloro-4-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-3-carboxamide;deuteriomethane;5-N,7-ditert-butyl-2-(3-chloro-4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide has a molecular weight of 1268.77 g/mol, XLogP of 12.90, 6 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 7-tert-butyl-3-carbamoyl-2-(3-chloro-4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;7-tert-butyl-2-(3-chloro-4-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-3-carboxamide;deuteriomethane;5-N,7-ditert-butyl-2-(3-chloro-4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide is sourced from PubChem (CID 158346758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).