acetic acid;tert-butyl 3-iodo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl 3-(4-methylpyrazol-1-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;3-chloro-4-fluoroaniline;2-(3-chloro-4-fluorophenyl)-1-[3-(4-methylpyrazol-1-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]ethanone;copper;(Z)-2-methylbut-2-en-1-imine;3-(4-methylpyrazol-1-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine

C69H89Cl2CuF2IN20O9 — CID 158083698

About acetic acid;tert-butyl 3-iodo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl 3-(4-methylpyrazol-1-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;3-chloro-4-fluoroaniline;2-(3-chloro-4-fluorophenyl)-1-[3-(4-methylpyrazol-1-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]ethanone;copper;(Z)-2-methylbut-2-en-1-imine;3-(4-methylpyrazol-1-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine

acetic acid;tert-butyl 3-iodo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl 3-(4-methylpyrazol-1-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;3-chloro-4-fluoroaniline;2-(3-chloro-4-fluorophenyl)-1-[3-(4-methylpyrazol-1-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]ethanone;copper;(Z)-2-methylbut-2-en-1-imine;3-(4-methylpyrazol-1-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine (PubChem CID 158083698) has the molecular formula C69H89Cl2CuF2IN20O9 and a molecular weight of 1641.95 g/mol. Its IUPAC name is acetic acid;tert-butyl 3-iodo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl 3-(4-methylpyrazol-1-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;3-chloro-4-fluoroaniline;2-(3-chloro-4-fluorophenyl)-1-[3-(4-methylpyrazol-1-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]ethanone;copper;(Z)-2-methylbut-2-en-1-imine;3-(4-methylpyrazol-1-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine.

Molecular Properties

• Compound Name: acetic acid;tert-butyl 3-iodo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl 3-(4-methylpyrazol-1-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;3-chloro-4-fluoroaniline;2-(3-chloro-4-fluorophenyl)-1-[3-(4-methylpyrazol-1-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]ethanone;copper;(Z)-2-methylbut-2-en-1-imine;3-(4-methylpyrazol-1-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine
• PubChem CID: 158083698
• Molecular Formula: C69H89Cl2CuF2IN20O9
• Molecular Weight: 1641.95 g/mol
• Exact Mass: 1639.48
• IUPAC Name: acetic acid;tert-butyl 3-iodo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl 3-(4-methylpyrazol-1-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;3-chloro-4-fluoroaniline;2-(3-chloro-4-fluorophenyl)-1-[3-(4-methylpyrazol-1-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]ethanone;copper;(Z)-2-methylbut-2-en-1-imine;3-(4-methylpyrazol-1-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine
• SMILES: CC(=O)O.CC(=O)O.CC(C)(C)OC(=O)N1CCn2ncc(I)c2C1.Cc1cnn(-c2cnn3c2CN(C(=O)Cc2ccc(F)c(Cl)c2)CC3)c1.Cc1cnn(-c2cnn3c2CN(C(=O)OC(C)(C)C)CC3)c1.Cc1cnn(-c2cnn3c2CNCC3)c1.Nc1ccc(F)c(Cl)c1.[Cu].[H]/N=C/C(C)=C\C
• InChI: InChI=1S/C18H17ClFN5O.C15H21N5O2.C11H16IN3O2.C10H13N5.C6H5ClFN.C5H9N.2C2H4O2.Cu/c1-12-8-21-25(10-12)16-9-22-24-5-4-23(11-17(16)24)18(26)7-13-2-3-15(20)14(19)6-13;1-11-7-16-20(9-11)12-8-17-19-6-5-18(10-13(12)19)14(21)22-15(2,3)4;1-11(2,3)17-10(16)14-4-5-15-9(7-14)8(12)6-13-15;1-8-4-12-15(7-8)10-6-13-14-3-2-11-5-9(10)14;7-5-3-4(9)1-2-6(5)8;1-3-5(2)4-6;2*1-2(3)4;/h2-3,6,8-10H,4-5,7,11H2,1H3;7-9H,5-6,10H2,1-4H3;6H,4-5,7H2,1-3H3;4,6-7,11H,2-3,5H2,1H3;1-3H,9H2;3-4,6H,1-2H3;2*1H3,(H,3,4);/b;;;;;5-3-,6-4+
• InChIKey: RADSZRLFIGWPLF-IXYPFJDLSA-N
• XLogP: 11.44
• TPSA: 340.63 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 24
• Rotatable Bonds: 6
• Heavy Atoms: 104
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1641.95
LogP ≤ 5	11.44
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of acetic acid;tert-butyl 3-iodo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl 3-(4-methylpyrazol-1-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;3-chloro-4-fluoroaniline;2-(3-chloro-4-fluorophenyl)-1-[3-(4-methylpyrazol-1-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]ethanone;copper;(Z)-2-methylbut-2-en-1-imine;3-(4-methylpyrazol-1-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine?

The IUPAC name of acetic acid;tert-butyl 3-iodo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl 3-(4-methylpyrazol-1-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;3-chloro-4-fluoroaniline;2-(3-chloro-4-fluorophenyl)-1-[3-(4-methylpyrazol-1-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]ethanone;copper;(Z)-2-methylbut-2-en-1-imine;3-(4-methylpyrazol-1-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine (CID 158083698) is acetic acid;tert-butyl 3-iodo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl 3-(4-methylpyrazol-1-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;3-chloro-4-fluoroaniline;2-(3-chloro-4-fluorophenyl)-1-[3-(4-methylpyrazol-1-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]ethanone;copper;(Z)-2-methylbut-2-en-1-imine;3-(4-methylpyrazol-1-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine.

What is the SMILES notation for acetic acid;tert-butyl 3-iodo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl 3-(4-methylpyrazol-1-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;3-chloro-4-fluoroaniline;2-(3-chloro-4-fluorophenyl)-1-[3-(4-methylpyrazol-1-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]ethanone;copper;(Z)-2-methylbut-2-en-1-imine;3-(4-methylpyrazol-1-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine?

The canonical SMILES for acetic acid;tert-butyl 3-iodo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl 3-(4-methylpyrazol-1-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;3-chloro-4-fluoroaniline;2-(3-chloro-4-fluorophenyl)-1-[3-(4-methylpyrazol-1-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]ethanone;copper;(Z)-2-methylbut-2-en-1-imine;3-(4-methylpyrazol-1-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine is CC(=O)O.CC(=O)O.CC(C)(C)OC(=O)N1CCn2ncc(I)c2C1.Cc1cnn(-c2cnn3c2CN(C(=O)Cc2ccc(F)c(Cl)c2)CC3)c1.Cc1cnn(-c2cnn3c2CN(C(=O)OC(C)(C)C)CC3)c1.Cc1cnn(-c2cnn3c2CNCC3)c1.Nc1ccc(F)c(Cl)c1.[Cu].[H]/N=C/C(C)=C\C.

What is the InChIKey of acetic acid;tert-butyl 3-iodo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl 3-(4-methylpyrazol-1-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;3-chloro-4-fluoroaniline;2-(3-chloro-4-fluorophenyl)-1-[3-(4-methylpyrazol-1-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]ethanone;copper;(Z)-2-methylbut-2-en-1-imine;3-(4-methylpyrazol-1-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine?

The InChIKey is RADSZRLFIGWPLF-IXYPFJDLSA-N. The full InChI is InChI=1S/C18H17ClFN5O.C15H21N5O2.C11H16IN3O2.C10H13N5.C6H5ClFN.C5H9N.2C2H4O2.Cu/c1-12-8-21-25(10-12)16-9-22-24-5-4-23(11-17(16)24)18(26)7-13-2-3-15(20)14(19)6-13;1-11-7-16-20(9-11)12-8-17-19-6-5-18(10-13(12)19)14(21)22-15(2,3)4;1-11(2,3)17-10(16)14-4-5-15-9(7-14)8(12)6-13-15;1-8-4-12-15(7-8)10-6-13-14-3-2-11-5-9(10)14;7-5-3-4(9)1-2-6(5)8;1-3-5(2)4-6;2*1-2(3)4;/h2-3,6,8-10H,4-5,7,11H2,1H3;7-9H,5-6,10H2,1-4H3;6H,4-5,7H2,1-3H3;4,6-7,11H,2-3,5H2,1H3;1-3H,9H2;3-4,6H,1-2H3;2*1H3,(H,3,4);/b;;;;;5-3-,6-4+;;;.

What are the key properties of acetic acid;tert-butyl 3-iodo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl 3-(4-methylpyrazol-1-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;3-chloro-4-fluoroaniline;2-(3-chloro-4-fluorophenyl)-1-[3-(4-methylpyrazol-1-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]ethanone;copper;(Z)-2-methylbut-2-en-1-imine;3-(4-methylpyrazol-1-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine?

acetic acid;tert-butyl 3-iodo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl 3-(4-methylpyrazol-1-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;3-chloro-4-fluoroaniline;2-(3-chloro-4-fluorophenyl)-1-[3-(4-methylpyrazol-1-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]ethanone;copper;(Z)-2-methylbut-2-en-1-imine;3-(4-methylpyrazol-1-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine has a molecular weight of 1641.95 g/mol, XLogP of 11.44, 6 rotatable bonds, 5 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for acetic acid;tert-butyl 3-iodo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl 3-(4-methylpyrazol-1-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;3-chloro-4-fluoroaniline;2-(3-chloro-4-fluorophenyl)-1-[3-(4-methylpyrazol-1-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]ethanone;copper;(Z)-2-methylbut-2-en-1-imine;3-(4-methylpyrazol-1-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine is sourced from PubChem (CID 158083698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).