5-amino-2-fluorobenzonitrile;tert-butyl 3-(2,4-difluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl 3-iodo-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;(2,4-difluorophenyl)boronic acid;5-[2-[3-(2,4-difluorophenyl)-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-2-oxoethyl]-2-fluorobenzonitrile;3-(2,4-difluorophenyl)-6-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine

C77H77BF10IN15O7 — CID 161206024

About 5-amino-2-fluorobenzonitrile;tert-butyl 3-(2,4-difluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl 3-iodo-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;(2,4-difluorophenyl)boronic acid;5-[2-[3-(2,4-difluorophenyl)-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-2-oxoethyl]-2-fluorobenzonitrile;3-(2,4-difluorophenyl)-6-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine

5-amino-2-fluorobenzonitrile;tert-butyl 3-(2,4-difluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl 3-iodo-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;(2,4-difluorophenyl)boronic acid;5-[2-[3-(2,4-difluorophenyl)-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-2-oxoethyl]-2-fluorobenzonitrile;3-(2,4-difluorophenyl)-6-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine (PubChem CID 161206024) has the molecular formula C77H77BF10IN15O7 and a molecular weight of 1652.26 g/mol. Its IUPAC name is 5-amino-2-fluorobenzonitrile;tert-butyl 3-(2,4-difluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl 3-iodo-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;(2,4-difluorophenyl)boronic acid;5-[2-[3-(2,4-difluorophenyl)-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-2-oxoethyl]-2-fluorobenzonitrile;3-(2,4-difluorophenyl)-6-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine.

Molecular Properties

• Compound Name: 5-amino-2-fluorobenzonitrile;tert-butyl 3-(2,4-difluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl 3-iodo-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;(2,4-difluorophenyl)boronic acid;5-[2-[3-(2,4-difluorophenyl)-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-2-oxoethyl]-2-fluorobenzonitrile;3-(2,4-difluorophenyl)-6-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine
• PubChem CID: 161206024
• Molecular Formula: C77H77BF10IN15O7
• Molecular Weight: 1652.26 g/mol
• Exact Mass: 1651.51
• IUPAC Name: 5-amino-2-fluorobenzonitrile;tert-butyl 3-(2,4-difluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl 3-iodo-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;(2,4-difluorophenyl)boronic acid;5-[2-[3-(2,4-difluorophenyl)-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-2-oxoethyl]-2-fluorobenzonitrile;3-(2,4-difluorophenyl)-6-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine
• SMILES: CC(C)(C)OC(=O)N1CCn2ncc(-c3ccc(F)cc3F)c2C1.CC1Cn2ncc(-c3ccc(F)cc3F)c2CN1.CC1Cn2ncc(-c3ccc(F)cc3F)c2CN1C(=O)Cc1ccc(F)c(C#N)c1.CC1Cn2ncc(I)c2CN1C(=O)OC(C)(C)C.N#Cc1cc(N)ccc1F.OB(O)c1ccc(F)cc1F
• InChI: InChI=1S/C22H17F3N4O.C17H19F2N3O2.C13H13F2N3.C12H18IN3O2.C7H5FN2.C6H5BF2O2/c1-13-11-29-21(18(10-27-29)17-4-3-16(23)8-20(17)25)12-28(13)22(30)7-14-2-5-19(24)15(6-14)9-26;1-17(2,3)24-16(23)21-6-7-22-15(10-21)13(9-20-22)12-5-4-11(18)8-14(12)19;1-8-7-18-13(6-16-8)11(5-17-18)10-3-2-9(14)4-12(10)15;1-8-6-16-10(9(13)5-14-16)7-15(8)11(17)18-12(2,3)4;8-7-2-1-6(10)3-5(7)4-9;8-4-1-2-5(7(10)11)6(9)3-4/h2-6,8,10,13H,7,11-12H2,1H3;4-5,8-9H,6-7,10H2,1-3H3;2-5,8,16H,6-7H2,1H3;5,8H,6-7H2,1-4H3;1-3H,10H2;1-3,10-11H
• InChIKey: UVPJIPOYEOEGTN-UHFFFAOYSA-N
• XLogP: 13.26
• TPSA: 276.76 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 19
• Rotatable Bonds: 6
• Heavy Atoms: 111
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1652.26
LogP ≤ 5	13.26
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-fluorobenzonitrile;tert-butyl 3-(2,4-difluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl 3-iodo-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;(2,4-difluorophenyl)boronic acid;5-[2-[3-(2,4-difluorophenyl)-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-2-oxoethyl]-2-fluorobenzonitrile;3-(2,4-difluorophenyl)-6-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine?

The IUPAC name of 5-amino-2-fluorobenzonitrile;tert-butyl 3-(2,4-difluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl 3-iodo-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;(2,4-difluorophenyl)boronic acid;5-[2-[3-(2,4-difluorophenyl)-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-2-oxoethyl]-2-fluorobenzonitrile;3-(2,4-difluorophenyl)-6-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine (CID 161206024) is 5-amino-2-fluorobenzonitrile;tert-butyl 3-(2,4-difluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl 3-iodo-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;(2,4-difluorophenyl)boronic acid;5-[2-[3-(2,4-difluorophenyl)-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-2-oxoethyl]-2-fluorobenzonitrile;3-(2,4-difluorophenyl)-6-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine.

What is the SMILES notation for 5-amino-2-fluorobenzonitrile;tert-butyl 3-(2,4-difluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl 3-iodo-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;(2,4-difluorophenyl)boronic acid;5-[2-[3-(2,4-difluorophenyl)-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-2-oxoethyl]-2-fluorobenzonitrile;3-(2,4-difluorophenyl)-6-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine?

The canonical SMILES for 5-amino-2-fluorobenzonitrile;tert-butyl 3-(2,4-difluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl 3-iodo-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;(2,4-difluorophenyl)boronic acid;5-[2-[3-(2,4-difluorophenyl)-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-2-oxoethyl]-2-fluorobenzonitrile;3-(2,4-difluorophenyl)-6-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine is CC(C)(C)OC(=O)N1CCn2ncc(-c3ccc(F)cc3F)c2C1.CC1Cn2ncc(-c3ccc(F)cc3F)c2CN1.CC1Cn2ncc(-c3ccc(F)cc3F)c2CN1C(=O)Cc1ccc(F)c(C#N)c1.CC1Cn2ncc(I)c2CN1C(=O)OC(C)(C)C.N#Cc1cc(N)ccc1F.OB(O)c1ccc(F)cc1F.

What is the InChIKey of 5-amino-2-fluorobenzonitrile;tert-butyl 3-(2,4-difluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl 3-iodo-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;(2,4-difluorophenyl)boronic acid;5-[2-[3-(2,4-difluorophenyl)-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-2-oxoethyl]-2-fluorobenzonitrile;3-(2,4-difluorophenyl)-6-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine?

The InChIKey is UVPJIPOYEOEGTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F3N4O.C17H19F2N3O2.C13H13F2N3.C12H18IN3O2.C7H5FN2.C6H5BF2O2/c1-13-11-29-21(18(10-27-29)17-4-3-16(23)8-20(17)25)12-28(13)22(30)7-14-2-5-19(24)15(6-14)9-26;1-17(2,3)24-16(23)21-6-7-22-15(10-21)13(9-20-22)12-5-4-11(18)8-14(12)19;1-8-7-18-13(6-16-8)11(5-17-18)10-3-2-9(14)4-12(10)15;1-8-6-16-10(9(13)5-14-16)7-15(8)11(17)18-12(2,3)4;8-7-2-1-6(10)3-5(7)4-9;8-4-1-2-5(7(10)11)6(9)3-4/h2-6,8,10,13H,7,11-12H2,1H3;4-5,8-9H,6-7,10H2,1-3H3;2-5,8,16H,6-7H2,1H3;5,8H,6-7H2,1-4H3;1-3H,10H2;1-3,10-11H.

What are the key properties of 5-amino-2-fluorobenzonitrile;tert-butyl 3-(2,4-difluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl 3-iodo-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;(2,4-difluorophenyl)boronic acid;5-[2-[3-(2,4-difluorophenyl)-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-2-oxoethyl]-2-fluorobenzonitrile;3-(2,4-difluorophenyl)-6-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine?

5-amino-2-fluorobenzonitrile;tert-butyl 3-(2,4-difluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl 3-iodo-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;(2,4-difluorophenyl)boronic acid;5-[2-[3-(2,4-difluorophenyl)-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-2-oxoethyl]-2-fluorobenzonitrile;3-(2,4-difluorophenyl)-6-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine has a molecular weight of 1652.26 g/mol, XLogP of 13.26, 6 rotatable bonds, 4 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 5-amino-2-fluorobenzonitrile;tert-butyl 3-(2,4-difluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl 3-iodo-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;(2,4-difluorophenyl)boronic acid;5-[2-[3-(2,4-difluorophenyl)-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-2-oxoethyl]-2-fluorobenzonitrile;3-(2,4-difluorophenyl)-6-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine is sourced from PubChem (CID 161206024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).