tert-butyl 3-carbamoyl-2-(3-chlorophenyl)-7-(fluoromethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;2-(3-chlorophenyl)-5-[2-(3,3-difluorocyclobutyl)acetyl]-7-(fluoromethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide;2-(3-chlorophenyl)-7-(fluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-3-carboxamide;3,3-difluorocyclobutan-1-amine;iodomethane

C58H66Cl3F7IN13O6 — CID 160582884

About tert-butyl 3-carbamoyl-2-(3-chlorophenyl)-7-(fluoromethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;2-(3-chlorophenyl)-5-[2-(3,3-difluorocyclobutyl)acetyl]-7-(fluoromethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide;2-(3-chlorophenyl)-7-(fluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-3-carboxamide;3,3-difluorocyclobutan-1-amine;iodomethane

tert-butyl 3-carbamoyl-2-(3-chlorophenyl)-7-(fluoromethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;2-(3-chlorophenyl)-5-[2-(3,3-difluorocyclobutyl)acetyl]-7-(fluoromethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide;2-(3-chlorophenyl)-7-(fluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-3-carboxamide;3,3-difluorocyclobutan-1-amine;iodomethane (PubChem CID 160582884) has the molecular formula C58H66Cl3F7IN13O6 and a molecular weight of 1407.50 g/mol. Its IUPAC name is tert-butyl 3-carbamoyl-2-(3-chlorophenyl)-7-(fluoromethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;2-(3-chlorophenyl)-5-[2-(3,3-difluorocyclobutyl)acetyl]-7-(fluoromethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide;2-(3-chlorophenyl)-7-(fluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-3-carboxamide;3,3-difluorocyclobutan-1-amine;iodomethane.

Molecular Properties

• Compound Name: tert-butyl 3-carbamoyl-2-(3-chlorophenyl)-7-(fluoromethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;2-(3-chlorophenyl)-5-[2-(3,3-difluorocyclobutyl)acetyl]-7-(fluoromethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide;2-(3-chlorophenyl)-7-(fluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-3-carboxamide;3,3-difluorocyclobutan-1-amine;iodomethane
• PubChem CID: 160582884
• Molecular Formula: C58H66Cl3F7IN13O6
• Molecular Weight: 1407.50 g/mol
• Exact Mass: 1405.33
• IUPAC Name: tert-butyl 3-carbamoyl-2-(3-chlorophenyl)-7-(fluoromethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;2-(3-chlorophenyl)-5-[2-(3,3-difluorocyclobutyl)acetyl]-7-(fluoromethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide;2-(3-chlorophenyl)-7-(fluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-3-carboxamide;3,3-difluorocyclobutan-1-amine;iodomethane
• SMILES: CC(C)(C)OC(=O)N1Cc2c(C(N)=O)c(-c3cccc(Cl)c3)nn2C(CF)C1.CI.NC(=O)c1c(-c2cccc(Cl)c2)nn2c1CN(C(=O)CC1CC(F)(F)C1)CC2CF.NC(=O)c1c(-c2cccc(Cl)c2)nn2c1CNCC2CF.NC1CC(F)(F)C1
• InChI: InChI=1S/C20H20ClF3N4O2.C19H22ClFN4O3.C14H14ClFN4O.C4H7F2N.CH3I/c21-13-3-1-2-12(5-13)18-17(19(25)30)15-10-27(9-14(8-22)28(15)26-18)16(29)4-11-6-20(23,24)7-11;1-19(2,3)28-18(27)24-9-13(8-21)25-14(10-24)15(17(22)26)16(23-25)11-5-4-6-12(20)7-11;15-9-3-1-2-8(4-9)13-12(14(17)21)11-7-18-6-10(5-16)20(11)19-13;5-4(6)1-3(7)2-4;1-2/h1-3,5,11,14H,4,6-10H2,(H2,25,30);4-7,13H,8-10H2,1-3H3,(H2,22,26);1-4,10,18H,5-7H2,(H2,17,21);3H,1-2,7H2;1H3
• InChIKey: RBZZVZFGYJAUTL-UHFFFAOYSA-N
• XLogP: 10.86
• TPSA: 270.63 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 11
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1407.50
LogP ≤ 5	10.86
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-carbamoyl-2-(3-chlorophenyl)-7-(fluoromethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;2-(3-chlorophenyl)-5-[2-(3,3-difluorocyclobutyl)acetyl]-7-(fluoromethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide;2-(3-chlorophenyl)-7-(fluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-3-carboxamide;3,3-difluorocyclobutan-1-amine;iodomethane?

The IUPAC name of tert-butyl 3-carbamoyl-2-(3-chlorophenyl)-7-(fluoromethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;2-(3-chlorophenyl)-5-[2-(3,3-difluorocyclobutyl)acetyl]-7-(fluoromethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide;2-(3-chlorophenyl)-7-(fluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-3-carboxamide;3,3-difluorocyclobutan-1-amine;iodomethane (CID 160582884) is tert-butyl 3-carbamoyl-2-(3-chlorophenyl)-7-(fluoromethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;2-(3-chlorophenyl)-5-[2-(3,3-difluorocyclobutyl)acetyl]-7-(fluoromethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide;2-(3-chlorophenyl)-7-(fluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-3-carboxamide;3,3-difluorocyclobutan-1-amine;iodomethane.

What is the SMILES notation for tert-butyl 3-carbamoyl-2-(3-chlorophenyl)-7-(fluoromethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;2-(3-chlorophenyl)-5-[2-(3,3-difluorocyclobutyl)acetyl]-7-(fluoromethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide;2-(3-chlorophenyl)-7-(fluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-3-carboxamide;3,3-difluorocyclobutan-1-amine;iodomethane?

The canonical SMILES for tert-butyl 3-carbamoyl-2-(3-chlorophenyl)-7-(fluoromethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;2-(3-chlorophenyl)-5-[2-(3,3-difluorocyclobutyl)acetyl]-7-(fluoromethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide;2-(3-chlorophenyl)-7-(fluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-3-carboxamide;3,3-difluorocyclobutan-1-amine;iodomethane is CC(C)(C)OC(=O)N1Cc2c(C(N)=O)c(-c3cccc(Cl)c3)nn2C(CF)C1.CI.NC(=O)c1c(-c2cccc(Cl)c2)nn2c1CN(C(=O)CC1CC(F)(F)C1)CC2CF.NC(=O)c1c(-c2cccc(Cl)c2)nn2c1CNCC2CF.NC1CC(F)(F)C1.

What is the InChIKey of tert-butyl 3-carbamoyl-2-(3-chlorophenyl)-7-(fluoromethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;2-(3-chlorophenyl)-5-[2-(3,3-difluorocyclobutyl)acetyl]-7-(fluoromethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide;2-(3-chlorophenyl)-7-(fluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-3-carboxamide;3,3-difluorocyclobutan-1-amine;iodomethane?

The InChIKey is RBZZVZFGYJAUTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClF3N4O2.C19H22ClFN4O3.C14H14ClFN4O.C4H7F2N.CH3I/c21-13-3-1-2-12(5-13)18-17(19(25)30)15-10-27(9-14(8-22)28(15)26-18)16(29)4-11-6-20(23,24)7-11;1-19(2,3)28-18(27)24-9-13(8-21)25-14(10-24)15(17(22)26)16(23-25)11-5-4-6-12(20)7-11;15-9-3-1-2-8(4-9)13-12(14(17)21)11-7-18-6-10(5-16)20(11)19-13;5-4(6)1-3(7)2-4;1-2/h1-3,5,11,14H,4,6-10H2,(H2,25,30);4-7,13H,8-10H2,1-3H3,(H2,22,26);1-4,10,18H,5-7H2,(H2,17,21);3H,1-2,7H2;1H3.

What are the key properties of tert-butyl 3-carbamoyl-2-(3-chlorophenyl)-7-(fluoromethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;2-(3-chlorophenyl)-5-[2-(3,3-difluorocyclobutyl)acetyl]-7-(fluoromethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide;2-(3-chlorophenyl)-7-(fluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-3-carboxamide;3,3-difluorocyclobutan-1-amine;iodomethane?

tert-butyl 3-carbamoyl-2-(3-chlorophenyl)-7-(fluoromethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;2-(3-chlorophenyl)-5-[2-(3,3-difluorocyclobutyl)acetyl]-7-(fluoromethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide;2-(3-chlorophenyl)-7-(fluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-3-carboxamide;3,3-difluorocyclobutan-1-amine;iodomethane has a molecular weight of 1407.50 g/mol, XLogP of 10.86, 11 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-carbamoyl-2-(3-chlorophenyl)-7-(fluoromethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;2-(3-chlorophenyl)-5-[2-(3,3-difluorocyclobutyl)acetyl]-7-(fluoromethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide;2-(3-chlorophenyl)-7-(fluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-3-carboxamide;3,3-difluorocyclobutan-1-amine;iodomethane is sourced from PubChem (CID 160582884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).