bis(tert-butyl 3-carbamoyl-2-(3-chloro-4-fluorophenyl)-7-(hydroxymethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate);2-(3-chloro-4-fluorophenyl)-5-[2-(3,3-difluoro-1-methylcyclobutyl)acetyl]-7-(fluoromethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide;2-(3-chloro-4-fluorophenyl)-7-(hydroxymethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-3-carboxamide;iodomethane;methane

C77H94Cl4F7IN16O12 — CID 158245817

About bis(tert-butyl 3-carbamoyl-2-(3-chloro-4-fluorophenyl)-7-(hydroxymethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate);2-(3-chloro-4-fluorophenyl)-5-[2-(3,3-difluoro-1-methylcyclobutyl)acetyl]-7-(fluoromethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide;2-(3-chloro-4-fluorophenyl)-7-(hydroxymethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-3-carboxamide;iodomethane;methane

bis(tert-butyl 3-carbamoyl-2-(3-chloro-4-fluorophenyl)-7-(hydroxymethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate);2-(3-chloro-4-fluorophenyl)-5-[2-(3,3-difluoro-1-methylcyclobutyl)acetyl]-7-(fluoromethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide;2-(3-chloro-4-fluorophenyl)-7-(hydroxymethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-3-carboxamide;iodomethane;methane (PubChem CID 158245817) has the molecular formula C77H94Cl4F7IN16O12 and a molecular weight of 1837.40 g/mol. Its IUPAC name is bis(tert-butyl 3-carbamoyl-2-(3-chloro-4-fluorophenyl)-7-(hydroxymethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate);2-(3-chloro-4-fluorophenyl)-5-[2-(3,3-difluoro-1-methylcyclobutyl)acetyl]-7-(fluoromethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide;2-(3-chloro-4-fluorophenyl)-7-(hydroxymethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-3-carboxamide;iodomethane;methane.

Molecular Properties

• Compound Name: bis(tert-butyl 3-carbamoyl-2-(3-chloro-4-fluorophenyl)-7-(hydroxymethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate);2-(3-chloro-4-fluorophenyl)-5-[2-(3,3-difluoro-1-methylcyclobutyl)acetyl]-7-(fluoromethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide;2-(3-chloro-4-fluorophenyl)-7-(hydroxymethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-3-carboxamide;iodomethane;methane
• PubChem CID: 158245817
• Molecular Formula: C77H94Cl4F7IN16O12
• Molecular Weight: 1837.40 g/mol
• Exact Mass: 1834.49
• IUPAC Name: bis(tert-butyl 3-carbamoyl-2-(3-chloro-4-fluorophenyl)-7-(hydroxymethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate);2-(3-chloro-4-fluorophenyl)-5-[2-(3,3-difluoro-1-methylcyclobutyl)acetyl]-7-(fluoromethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide;2-(3-chloro-4-fluorophenyl)-7-(hydroxymethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-3-carboxamide;iodomethane;methane
• SMILES: C.C.C.CC(C)(C)OC(=O)N1Cc2c(C(N)=O)c(-c3ccc(F)c(Cl)c3)nn2C(CO)C1.CC(C)(C)OC(=O)N1Cc2c(C(N)=O)c(-c3ccc(F)c(Cl)c3)nn2C(CO)C1.CC1(CC(=O)N2Cc3c(C(N)=O)c(-c4ccc(F)c(Cl)c4)nn3C(CF)C2)CC(F)(F)C1.CI.NC(=O)c1c(-c2ccc(F)c(Cl)c2)nn2c1CNCC2CO
• InChI: InChI=1S/C21H21ClF4N4O2.2C19H22ClFN4O4.C14H14ClFN4O2.CH3I.3CH4/c1-20(9-21(25,26)10-20)5-16(31)29-7-12(6-23)30-15(8-29)17(19(27)32)18(28-30)11-2-3-14(24)13(22)4-11;2*1-19(2,3)29-18(28)24-7-11(9-26)25-14(8-24)15(17(22)27)16(23-25)10-4-5-13(21)12(20)6-10;15-9-3-7(1-2-10(9)16)13-12(14(17)22)11-5-18-4-8(6-21)20(11)19-13;1-2;;;/h2-4,12H,5-10H2,1H3,(H2,27,32);2*4-6,11,26H,7-9H2,1-3H3,(H2,22,27);1-3,8,18,21H,4-6H2,(H2,17,22);1H3;3*1H4
• InChIKey: GGCHVBKOEKSOAK-UHFFFAOYSA-N
• XLogP: 13.61
• TPSA: 395.75 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 21
• Rotatable Bonds: 14
• Heavy Atoms: 117
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1837.40
LogP ≤ 5	13.61
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	21

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 bis(tert-butyl 3-carbamoyl-2-(3-chloro-4-fluorophenyl)-7-(hydroxymethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate);2-(3-chloro-4-fluorophenyl)-5-[2-(3,3-difluoro-1-methylcyclobutyl)acetyl]-7-(fluoromethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide;2-(3-chloro-4-fluorophenyl)-7-(hydroxymethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-3-carboxamide;iodomethane;methane?

The IUPAC name of bis(tert-butyl 3-carbamoyl-2-(3-chloro-4-fluorophenyl)-7-(hydroxymethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate);2-(3-chloro-4-fluorophenyl)-5-[2-(3,3-difluoro-1-methylcyclobutyl)acetyl]-7-(fluoromethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide;2-(3-chloro-4-fluorophenyl)-7-(hydroxymethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-3-carboxamide;iodomethane;methane (CID 158245817) is bis(tert-butyl 3-carbamoyl-2-(3-chloro-4-fluorophenyl)-7-(hydroxymethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate);2-(3-chloro-4-fluorophenyl)-5-[2-(3,3-difluoro-1-methylcyclobutyl)acetyl]-7-(fluoromethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide;2-(3-chloro-4-fluorophenyl)-7-(hydroxymethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-3-carboxamide;iodomethane;methane.

What is the SMILES notation for bis(tert-butyl 3-carbamoyl-2-(3-chloro-4-fluorophenyl)-7-(hydroxymethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate);2-(3-chloro-4-fluorophenyl)-5-[2-(3,3-difluoro-1-methylcyclobutyl)acetyl]-7-(fluoromethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide;2-(3-chloro-4-fluorophenyl)-7-(hydroxymethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-3-carboxamide;iodomethane;methane?

The canonical SMILES for bis(tert-butyl 3-carbamoyl-2-(3-chloro-4-fluorophenyl)-7-(hydroxymethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate);2-(3-chloro-4-fluorophenyl)-5-[2-(3,3-difluoro-1-methylcyclobutyl)acetyl]-7-(fluoromethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide;2-(3-chloro-4-fluorophenyl)-7-(hydroxymethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-3-carboxamide;iodomethane;methane is C.C.C.CC(C)(C)OC(=O)N1Cc2c(C(N)=O)c(-c3ccc(F)c(Cl)c3)nn2C(CO)C1.CC(C)(C)OC(=O)N1Cc2c(C(N)=O)c(-c3ccc(F)c(Cl)c3)nn2C(CO)C1.CC1(CC(=O)N2Cc3c(C(N)=O)c(-c4ccc(F)c(Cl)c4)nn3C(CF)C2)CC(F)(F)C1.CI.NC(=O)c1c(-c2ccc(F)c(Cl)c2)nn2c1CNCC2CO.

What is the InChIKey of bis(tert-butyl 3-carbamoyl-2-(3-chloro-4-fluorophenyl)-7-(hydroxymethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate);2-(3-chloro-4-fluorophenyl)-5-[2-(3,3-difluoro-1-methylcyclobutyl)acetyl]-7-(fluoromethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide;2-(3-chloro-4-fluorophenyl)-7-(hydroxymethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-3-carboxamide;iodomethane;methane?

The InChIKey is GGCHVBKOEKSOAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClF4N4O2.2C19H22ClFN4O4.C14H14ClFN4O2.CH3I.3CH4/c1-20(9-21(25,26)10-20)5-16(31)29-7-12(6-23)30-15(8-29)17(19(27)32)18(28-30)11-2-3-14(24)13(22)4-11;2*1-19(2,3)29-18(28)24-7-11(9-26)25-14(8-24)15(17(22)27)16(23-25)10-4-5-13(21)12(20)6-10;15-9-3-7(1-2-10(9)16)13-12(14(17)22)11-5-18-4-8(6-21)20(11)19-13;1-2;;;/h2-4,12H,5-10H2,1H3,(H2,27,32);2*4-6,11,26H,7-9H2,1-3H3,(H2,22,27);1-3,8,18,21H,4-6H2,(H2,17,22);1H3;3*1H4.

What are the key properties of bis(tert-butyl 3-carbamoyl-2-(3-chloro-4-fluorophenyl)-7-(hydroxymethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate);2-(3-chloro-4-fluorophenyl)-5-[2-(3,3-difluoro-1-methylcyclobutyl)acetyl]-7-(fluoromethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide;2-(3-chloro-4-fluorophenyl)-7-(hydroxymethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-3-carboxamide;iodomethane;methane?

bis(tert-butyl 3-carbamoyl-2-(3-chloro-4-fluorophenyl)-7-(hydroxymethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate);2-(3-chloro-4-fluorophenyl)-5-[2-(3,3-difluoro-1-methylcyclobutyl)acetyl]-7-(fluoromethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide;2-(3-chloro-4-fluorophenyl)-7-(hydroxymethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-3-carboxamide;iodomethane;methane has a molecular weight of 1837.40 g/mol, XLogP of 13.61, 14 rotatable bonds, 8 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for bis(tert-butyl 3-carbamoyl-2-(3-chloro-4-fluorophenyl)-7-(hydroxymethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate);2-(3-chloro-4-fluorophenyl)-5-[2-(3,3-difluoro-1-methylcyclobutyl)acetyl]-7-(fluoromethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide;2-(3-chloro-4-fluorophenyl)-7-(hydroxymethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-3-carboxamide;iodomethane;methane is sourced from PubChem (CID 158245817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).