tert-butyl 3-(2,4-difluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl 3-iodo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;3-chloro-4-fluoroaniline;N-(3-chloro-4-fluorophenyl)-3-(2,4-difluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide;(2,4-difluorophenyl)boronic acid;3-(2,4-difluorophenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine

C71H70BCl2F10IN14O7 — CID 159617098

About tert-butyl 3-(2,4-difluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl 3-iodo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;3-chloro-4-fluoroaniline;N-(3-chloro-4-fluorophenyl)-3-(2,4-difluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide;(2,4-difluorophenyl)boronic acid;3-(2,4-difluorophenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine

tert-butyl 3-(2,4-difluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl 3-iodo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;3-chloro-4-fluoroaniline;N-(3-chloro-4-fluorophenyl)-3-(2,4-difluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide;(2,4-difluorophenyl)boronic acid;3-(2,4-difluorophenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine (PubChem CID 159617098) has the molecular formula C71H70BCl2F10IN14O7 and a molecular weight of 1630.03 g/mol. Its IUPAC name is tert-butyl 3-(2,4-difluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl 3-iodo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;3-chloro-4-fluoroaniline;N-(3-chloro-4-fluorophenyl)-3-(2,4-difluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide;(2,4-difluorophenyl)boronic acid;3-(2,4-difluorophenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine.

Molecular Properties

• Compound Name: tert-butyl 3-(2,4-difluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl 3-iodo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;3-chloro-4-fluoroaniline;N-(3-chloro-4-fluorophenyl)-3-(2,4-difluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide;(2,4-difluorophenyl)boronic acid;3-(2,4-difluorophenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine
• PubChem CID: 159617098
• Molecular Formula: C71H70BCl2F10IN14O7
• Molecular Weight: 1630.03 g/mol
• Exact Mass: 1628.39
• IUPAC Name: tert-butyl 3-(2,4-difluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl 3-iodo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;3-chloro-4-fluoroaniline;N-(3-chloro-4-fluorophenyl)-3-(2,4-difluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide;(2,4-difluorophenyl)boronic acid;3-(2,4-difluorophenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine
• SMILES: CC(C)(C)OC(=O)N1CCn2ncc(-c3ccc(F)cc3F)c2C1.CC(C)(C)OC(=O)N1CCn2ncc(I)c2C1.Fc1ccc(-c2cnn3c2CNCC3)c(F)c1.Nc1ccc(F)c(Cl)c1.O=C(Nc1ccc(F)c(Cl)c1)N1CCn2ncc(-c3ccc(F)cc3F)c2C1.OB(O)c1ccc(F)cc1F
• InChI: InChI=1S/C19H14ClF3N4O.C17H19F2N3O2.C12H11F2N3.C11H16IN3O2.C6H5BF2O2.C6H5ClFN/c20-15-8-12(2-4-16(15)22)25-19(28)26-5-6-27-18(10-26)14(9-24-27)13-3-1-11(21)7-17(13)23;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;13-8-1-2-9(11(14)5-8)10-6-16-17-4-3-15-7-12(10)17;1-11(2,3)17-10(16)14-4-5-15-9(7-14)8(12)6-13-15;8-4-1-2-5(7(10)11)6(9)3-4;7-5-3-4(9)1-2-6(5)8/h1-4,7-9H,5-6,10H2,(H,25,28);4-5,8-9H,6-7,10H2,1-3H3;1-2,5-6,15H,3-4,7H2;6H,4-5,7H2,1-3H3;1-3,10-11H;1-3H,9H2
• InChIKey: MNKNBIGECYNMOJ-UHFFFAOYSA-N
• XLogP: 14.12
• TPSA: 241.21 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 17
• Rotatable Bonds: 5
• Heavy Atoms: 106
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1630.03
LogP ≤ 5	14.12
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	17

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 tert-butyl 3-(2,4-difluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl 3-iodo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;3-chloro-4-fluoroaniline;N-(3-chloro-4-fluorophenyl)-3-(2,4-difluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide;(2,4-difluorophenyl)boronic acid;3-(2,4-difluorophenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine?

The IUPAC name of tert-butyl 3-(2,4-difluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl 3-iodo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;3-chloro-4-fluoroaniline;N-(3-chloro-4-fluorophenyl)-3-(2,4-difluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide;(2,4-difluorophenyl)boronic acid;3-(2,4-difluorophenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine (CID 159617098) is tert-butyl 3-(2,4-difluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl 3-iodo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;3-chloro-4-fluoroaniline;N-(3-chloro-4-fluorophenyl)-3-(2,4-difluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide;(2,4-difluorophenyl)boronic acid;3-(2,4-difluorophenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine.

What is the SMILES notation for tert-butyl 3-(2,4-difluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl 3-iodo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;3-chloro-4-fluoroaniline;N-(3-chloro-4-fluorophenyl)-3-(2,4-difluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide;(2,4-difluorophenyl)boronic acid;3-(2,4-difluorophenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine?

The canonical SMILES for tert-butyl 3-(2,4-difluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl 3-iodo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;3-chloro-4-fluoroaniline;N-(3-chloro-4-fluorophenyl)-3-(2,4-difluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide;(2,4-difluorophenyl)boronic acid;3-(2,4-difluorophenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine is CC(C)(C)OC(=O)N1CCn2ncc(-c3ccc(F)cc3F)c2C1.CC(C)(C)OC(=O)N1CCn2ncc(I)c2C1.Fc1ccc(-c2cnn3c2CNCC3)c(F)c1.Nc1ccc(F)c(Cl)c1.O=C(Nc1ccc(F)c(Cl)c1)N1CCn2ncc(-c3ccc(F)cc3F)c2C1.OB(O)c1ccc(F)cc1F.

What is the InChIKey of tert-butyl 3-(2,4-difluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl 3-iodo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;3-chloro-4-fluoroaniline;N-(3-chloro-4-fluorophenyl)-3-(2,4-difluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide;(2,4-difluorophenyl)boronic acid;3-(2,4-difluorophenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine?

The InChIKey is MNKNBIGECYNMOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClF3N4O.C17H19F2N3O2.C12H11F2N3.C11H16IN3O2.C6H5BF2O2.C6H5ClFN/c20-15-8-12(2-4-16(15)22)25-19(28)26-5-6-27-18(10-26)14(9-24-27)13-3-1-11(21)7-17(13)23;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;13-8-1-2-9(11(14)5-8)10-6-16-17-4-3-15-7-12(10)17;1-11(2,3)17-10(16)14-4-5-15-9(7-14)8(12)6-13-15;8-4-1-2-5(7(10)11)6(9)3-4;7-5-3-4(9)1-2-6(5)8/h1-4,7-9H,5-6,10H2,(H,25,28);4-5,8-9H,6-7,10H2,1-3H3;1-2,5-6,15H,3-4,7H2;6H,4-5,7H2,1-3H3;1-3,10-11H;1-3H,9H2.

What are the key properties of tert-butyl 3-(2,4-difluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl 3-iodo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;3-chloro-4-fluoroaniline;N-(3-chloro-4-fluorophenyl)-3-(2,4-difluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide;(2,4-difluorophenyl)boronic acid;3-(2,4-difluorophenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine?

tert-butyl 3-(2,4-difluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl 3-iodo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;3-chloro-4-fluoroaniline;N-(3-chloro-4-fluorophenyl)-3-(2,4-difluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide;(2,4-difluorophenyl)boronic acid;3-(2,4-difluorophenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine has a molecular weight of 1630.03 g/mol, XLogP of 14.12, 5 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-(2,4-difluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl 3-iodo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;3-chloro-4-fluoroaniline;N-(3-chloro-4-fluorophenyl)-3-(2,4-difluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide;(2,4-difluorophenyl)boronic acid;3-(2,4-difluorophenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine is sourced from PubChem (CID 159617098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).