tert-butyl 6-(2-amino-1-iodoethenyl)-3-methyl-3,5-dihydro-2H-pyrazine-4-carboxylate;tert-butyl 3-(4,4-dimethyl-2-oxopyrrolidin-1-yl)-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;1-[5-[2-(3-chloro-4-fluorophenyl)acetyl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-4,4-dimethylpyrrolidin-2-one;4,4-dimethyl-1-(6-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-3-yl)pyrrolidin-2-one;4,4-dimethylpyrrolidin-2-one;phenyl N-(3-chloro-4-fluorophenyl)carbamate

C83H112Cl2F2IN17O11 — CID 158253339

About tert-butyl 6-(2-amino-1-iodoethenyl)-3-methyl-3,5-dihydro-2H-pyrazine-4-carboxylate;tert-butyl 3-(4,4-dimethyl-2-oxopyrrolidin-1-yl)-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;1-[5-[2-(3-chloro-4-fluorophenyl)acetyl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-4,4-dimethylpyrrolidin-2-one;4,4-dimethyl-1-(6-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-3-yl)pyrrolidin-2-one;4,4-dimethylpyrrolidin-2-one;phenyl N-(3-chloro-4-fluorophenyl)carbamate

tert-butyl 6-(2-amino-1-iodoethenyl)-3-methyl-3,5-dihydro-2H-pyrazine-4-carboxylate;tert-butyl 3-(4,4-dimethyl-2-oxopyrrolidin-1-yl)-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;1-[5-[2-(3-chloro-4-fluorophenyl)acetyl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-4,4-dimethylpyrrolidin-2-one;4,4-dimethyl-1-(6-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-3-yl)pyrrolidin-2-one;4,4-dimethylpyrrolidin-2-one;phenyl N-(3-chloro-4-fluorophenyl)carbamate (PubChem CID 158253339) has the molecular formula C83H112Cl2F2IN17O11 and a molecular weight of 1759.72 g/mol. Its IUPAC name is tert-butyl 6-(2-amino-1-iodoethenyl)-3-methyl-3,5-dihydro-2H-pyrazine-4-carboxylate;tert-butyl 3-(4,4-dimethyl-2-oxopyrrolidin-1-yl)-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;1-[5-[2-(3-chloro-4-fluorophenyl)acetyl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-4,4-dimethylpyrrolidin-2-one;4,4-dimethyl-1-(6-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-3-yl)pyrrolidin-2-one;4,4-dimethylpyrrolidin-2-one;phenyl N-(3-chloro-4-fluorophenyl)carbamate.

Molecular Properties

• Compound Name: tert-butyl 6-(2-amino-1-iodoethenyl)-3-methyl-3,5-dihydro-2H-pyrazine-4-carboxylate;tert-butyl 3-(4,4-dimethyl-2-oxopyrrolidin-1-yl)-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;1-[5-[2-(3-chloro-4-fluorophenyl)acetyl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-4,4-dimethylpyrrolidin-2-one;4,4-dimethyl-1-(6-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-3-yl)pyrrolidin-2-one;4,4-dimethylpyrrolidin-2-one;phenyl N-(3-chloro-4-fluorophenyl)carbamate
• PubChem CID: 158253339
• Molecular Formula: C83H112Cl2F2IN17O11
• Molecular Weight: 1759.72 g/mol
• Exact Mass: 1757.71
• IUPAC Name: tert-butyl 6-(2-amino-1-iodoethenyl)-3-methyl-3,5-dihydro-2H-pyrazine-4-carboxylate;tert-butyl 3-(4,4-dimethyl-2-oxopyrrolidin-1-yl)-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;1-[5-[2-(3-chloro-4-fluorophenyl)acetyl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-4,4-dimethylpyrrolidin-2-one;4,4-dimethyl-1-(6-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-3-yl)pyrrolidin-2-one;4,4-dimethylpyrrolidin-2-one;phenyl N-(3-chloro-4-fluorophenyl)carbamate
• SMILES: CC1(C)CNC(=O)C1.CC1CN=C(C(I)=CN)CN1C(=O)OC(C)(C)C.CC1Cn2ncc(N3CC(C)(C)CC3=O)c2CN1.CC1Cn2ncc(N3CC(C)(C)CC3=O)c2CN1C(=O)Cc1ccc(F)c(Cl)c1.CC1Cn2ncc(N3CC(C)(C)CC3=O)c2CN1C(=O)OC(C)(C)C.O=C(Nc1ccc(F)c(Cl)c1)Oc1ccccc1
• InChI: InChI=1S/C21H24ClFN4O2.C18H28N4O3.C13H9ClFNO2.C13H20N4O.C12H20IN3O2.C6H11NO/c1-13-10-27-18(17(9-24-27)26-12-21(2,3)8-20(26)29)11-25(13)19(28)7-14-4-5-16(23)15(22)6-14;1-12-9-22-14(10-20(12)16(24)25-17(2,3)4)13(8-19-22)21-11-18(5,6)7-15(21)23;14-11-8-9(6-7-12(11)15)16-13(17)18-10-4-2-1-3-5-10;1-9-7-17-11(5-14-9)10(6-15-17)16-8-13(2,3)4-12(16)18;1-8-6-15-10(9(13)5-14)7-16(8)11(17)18-12(2,3)4;1-6(2)3-5(8)7-4-6/h4-6,9,13H,7-8,10-12H2,1-3H3;8,12H,7,9-11H2,1-6H3;1-8H,(H,16,17);6,9,14H,4-5,7-8H2,1-3H3;5,8H,6-7,14H2,1-4H3;3-4H2,1-2H3,(H,7,8)
• InChIKey: TVHIJULLUZIKRH-UHFFFAOYSA-N
• XLogP: 14.26
• TPSA: 311.62 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 20
• Rotatable Bonds: 8
• Heavy Atoms: 116
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1759.72
LogP ≤ 5	14.26
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-(2-amino-1-iodoethenyl)-3-methyl-3,5-dihydro-2H-pyrazine-4-carboxylate;tert-butyl 3-(4,4-dimethyl-2-oxopyrrolidin-1-yl)-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;1-[5-[2-(3-chloro-4-fluorophenyl)acetyl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-4,4-dimethylpyrrolidin-2-one;4,4-dimethyl-1-(6-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-3-yl)pyrrolidin-2-one;4,4-dimethylpyrrolidin-2-one;phenyl N-(3-chloro-4-fluorophenyl)carbamate?

The IUPAC name of tert-butyl 6-(2-amino-1-iodoethenyl)-3-methyl-3,5-dihydro-2H-pyrazine-4-carboxylate;tert-butyl 3-(4,4-dimethyl-2-oxopyrrolidin-1-yl)-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;1-[5-[2-(3-chloro-4-fluorophenyl)acetyl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-4,4-dimethylpyrrolidin-2-one;4,4-dimethyl-1-(6-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-3-yl)pyrrolidin-2-one;4,4-dimethylpyrrolidin-2-one;phenyl N-(3-chloro-4-fluorophenyl)carbamate (CID 158253339) is tert-butyl 6-(2-amino-1-iodoethenyl)-3-methyl-3,5-dihydro-2H-pyrazine-4-carboxylate;tert-butyl 3-(4,4-dimethyl-2-oxopyrrolidin-1-yl)-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;1-[5-[2-(3-chloro-4-fluorophenyl)acetyl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-4,4-dimethylpyrrolidin-2-one;4,4-dimethyl-1-(6-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-3-yl)pyrrolidin-2-one;4,4-dimethylpyrrolidin-2-one;phenyl N-(3-chloro-4-fluorophenyl)carbamate.

What is the SMILES notation for tert-butyl 6-(2-amino-1-iodoethenyl)-3-methyl-3,5-dihydro-2H-pyrazine-4-carboxylate;tert-butyl 3-(4,4-dimethyl-2-oxopyrrolidin-1-yl)-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;1-[5-[2-(3-chloro-4-fluorophenyl)acetyl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-4,4-dimethylpyrrolidin-2-one;4,4-dimethyl-1-(6-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-3-yl)pyrrolidin-2-one;4,4-dimethylpyrrolidin-2-one;phenyl N-(3-chloro-4-fluorophenyl)carbamate?

The canonical SMILES for tert-butyl 6-(2-amino-1-iodoethenyl)-3-methyl-3,5-dihydro-2H-pyrazine-4-carboxylate;tert-butyl 3-(4,4-dimethyl-2-oxopyrrolidin-1-yl)-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;1-[5-[2-(3-chloro-4-fluorophenyl)acetyl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-4,4-dimethylpyrrolidin-2-one;4,4-dimethyl-1-(6-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-3-yl)pyrrolidin-2-one;4,4-dimethylpyrrolidin-2-one;phenyl N-(3-chloro-4-fluorophenyl)carbamate is CC1(C)CNC(=O)C1.CC1CN=C(C(I)=CN)CN1C(=O)OC(C)(C)C.CC1Cn2ncc(N3CC(C)(C)CC3=O)c2CN1.CC1Cn2ncc(N3CC(C)(C)CC3=O)c2CN1C(=O)Cc1ccc(F)c(Cl)c1.CC1Cn2ncc(N3CC(C)(C)CC3=O)c2CN1C(=O)OC(C)(C)C.O=C(Nc1ccc(F)c(Cl)c1)Oc1ccccc1.

What is the InChIKey of tert-butyl 6-(2-amino-1-iodoethenyl)-3-methyl-3,5-dihydro-2H-pyrazine-4-carboxylate;tert-butyl 3-(4,4-dimethyl-2-oxopyrrolidin-1-yl)-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;1-[5-[2-(3-chloro-4-fluorophenyl)acetyl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-4,4-dimethylpyrrolidin-2-one;4,4-dimethyl-1-(6-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-3-yl)pyrrolidin-2-one;4,4-dimethylpyrrolidin-2-one;phenyl N-(3-chloro-4-fluorophenyl)carbamate?

The InChIKey is TVHIJULLUZIKRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClFN4O2.C18H28N4O3.C13H9ClFNO2.C13H20N4O.C12H20IN3O2.C6H11NO/c1-13-10-27-18(17(9-24-27)26-12-21(2,3)8-20(26)29)11-25(13)19(28)7-14-4-5-16(23)15(22)6-14;1-12-9-22-14(10-20(12)16(24)25-17(2,3)4)13(8-19-22)21-11-18(5,6)7-15(21)23;14-11-8-9(6-7-12(11)15)16-13(17)18-10-4-2-1-3-5-10;1-9-7-17-11(5-14-9)10(6-15-17)16-8-13(2,3)4-12(16)18;1-8-6-15-10(9(13)5-14)7-16(8)11(17)18-12(2,3)4;1-6(2)3-5(8)7-4-6/h4-6,9,13H,7-8,10-12H2,1-3H3;8,12H,7,9-11H2,1-6H3;1-8H,(H,16,17);6,9,14H,4-5,7-8H2,1-3H3;5,8H,6-7,14H2,1-4H3;3-4H2,1-2H3,(H,7,8).

What are the key properties of tert-butyl 6-(2-amino-1-iodoethenyl)-3-methyl-3,5-dihydro-2H-pyrazine-4-carboxylate;tert-butyl 3-(4,4-dimethyl-2-oxopyrrolidin-1-yl)-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;1-[5-[2-(3-chloro-4-fluorophenyl)acetyl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-4,4-dimethylpyrrolidin-2-one;4,4-dimethyl-1-(6-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-3-yl)pyrrolidin-2-one;4,4-dimethylpyrrolidin-2-one;phenyl N-(3-chloro-4-fluorophenyl)carbamate?

tert-butyl 6-(2-amino-1-iodoethenyl)-3-methyl-3,5-dihydro-2H-pyrazine-4-carboxylate;tert-butyl 3-(4,4-dimethyl-2-oxopyrrolidin-1-yl)-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;1-[5-[2-(3-chloro-4-fluorophenyl)acetyl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-4,4-dimethylpyrrolidin-2-one;4,4-dimethyl-1-(6-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-3-yl)pyrrolidin-2-one;4,4-dimethylpyrrolidin-2-one;phenyl N-(3-chloro-4-fluorophenyl)carbamate has a molecular weight of 1759.72 g/mol, XLogP of 14.26, 8 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 6-(2-amino-1-iodoethenyl)-3-methyl-3,5-dihydro-2H-pyrazine-4-carboxylate;tert-butyl 3-(4,4-dimethyl-2-oxopyrrolidin-1-yl)-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;1-[5-[2-(3-chloro-4-fluorophenyl)acetyl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-4,4-dimethylpyrrolidin-2-one;4,4-dimethyl-1-(6-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-3-yl)pyrrolidin-2-one;4,4-dimethylpyrrolidin-2-one;phenyl N-(3-chloro-4-fluorophenyl)carbamate is sourced from PubChem (CID 158253339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).