2-[4-chloro-3-(4,5-dihydro-1H-imidazol-2-yl)-5-methylpyrazol-1-yl]-1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]ethanone;4-chloro-1-[2-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-2-oxoethyl]-5-methylpyrazole-3-carbonitrile;ethane-1,2-diamine

C₄₂H₄₅Cl₂F₂N₁₅O₂ — CID 158217298

About 2-[4-chloro-3-(4,5-dihydro-1H-imidazol-2-yl)-5-methylpyrazol-1-yl]-1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]ethanone;4-chloro-1-[2-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-2-oxoethyl]-5-methylpyrazole-3-carbonitrile;ethane-1,2-diamine

2-[4-chloro-3-(4,5-dihydro-1H-imidazol-2-yl)-5-methylpyrazol-1-yl]-1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]ethanone;4-chloro-1-[2-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-2-oxoethyl]-5-methylpyrazole-3-carbonitrile;ethane-1,2-diamine (PubChem CID 158217298) has the molecular formula C₄₂H₄₅Cl₂F₂N₁₅O₂ and a molecular weight of 900.83 g/mol. Its IUPAC name is 2-[4-chloro-3-(4,5-dihydro-1H-imidazol-2-yl)-5-methylpyrazol-1-yl]-1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]ethanone;4-chloro-1-[2-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-2-oxoethyl]-5-methylpyrazole-3-carbonitrile;ethane-1,2-diamine.

Molecular Properties

• Compound Name: 2-[4-chloro-3-(4,5-dihydro-1H-imidazol-2-yl)-5-methylpyrazol-1-yl]-1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]ethanone;4-chloro-1-[2-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-2-oxoethyl]-5-methylpyrazole-3-carbonitrile;ethane-1,2-diamine
• PubChem CID: 158217298
• Molecular Formula: C₄₂H₄₅Cl₂F₂N₁₅O₂
• Molecular Weight: 900.83 g/mol
• Exact Mass: 899.32
• IUPAC Name: 2-[4-chloro-3-(4,5-dihydro-1H-imidazol-2-yl)-5-methylpyrazol-1-yl]-1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]ethanone;4-chloro-1-[2-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-2-oxoethyl]-5-methylpyrazole-3-carbonitrile;ethane-1,2-diamine
• SMILES: Cc1c(Cl)c(C#N)nn1CC(=O)N1CCCc2c1cnn2-c1ccc(F)cc1.Cc1c(Cl)c(C2=NCCN2)nn1CC(=O)N1CCCc2c1cnn2-c1ccc(F)cc1.NCCN
• InChI: InChI=1S/C21H21ClFN7O.C19H16ClFN6O.C2H8N2/c1-13-19(22)20(21-24-8-9-25-21)27-29(13)12-18(31)28-10-2-3-16-17(28)11-26-30(16)15-6-4-14(23)5-7-15;1-12-19(20)15(9-22)24-26(12)11-18(28)25-8-2-3-16-17(25)10-23-27(16)14-6-4-13(21)5-7-14;3-1-2-4/h4-7,11H,2-3,8-10,12H2,1H3,(H,24,25);4-7,10H,2-3,8,11H2,1H3;1-4H2
• InChIKey: GCUUVZGSCFATQH-UHFFFAOYSA-N
• XLogP: 4.42
• TPSA: 212.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 8
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	900.83
LogP ≤ 5	4.42
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-3-(4,5-dihydro-1H-imidazol-2-yl)-5-methylpyrazol-1-yl]-1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]ethanone;4-chloro-1-[2-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-2-oxoethyl]-5-methylpyrazole-3-carbonitrile;ethane-1,2-diamine?

The IUPAC name of 2-[4-chloro-3-(4,5-dihydro-1H-imidazol-2-yl)-5-methylpyrazol-1-yl]-1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]ethanone;4-chloro-1-[2-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-2-oxoethyl]-5-methylpyrazole-3-carbonitrile;ethane-1,2-diamine (CID 158217298) is 2-[4-chloro-3-(4,5-dihydro-1H-imidazol-2-yl)-5-methylpyrazol-1-yl]-1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]ethanone;4-chloro-1-[2-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-2-oxoethyl]-5-methylpyrazole-3-carbonitrile;ethane-1,2-diamine.

What is the SMILES notation for 2-[4-chloro-3-(4,5-dihydro-1H-imidazol-2-yl)-5-methylpyrazol-1-yl]-1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]ethanone;4-chloro-1-[2-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-2-oxoethyl]-5-methylpyrazole-3-carbonitrile;ethane-1,2-diamine?

The canonical SMILES for 2-[4-chloro-3-(4,5-dihydro-1H-imidazol-2-yl)-5-methylpyrazol-1-yl]-1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]ethanone;4-chloro-1-[2-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-2-oxoethyl]-5-methylpyrazole-3-carbonitrile;ethane-1,2-diamine is Cc1c(Cl)c(C#N)nn1CC(=O)N1CCCc2c1cnn2-c1ccc(F)cc1.Cc1c(Cl)c(C2=NCCN2)nn1CC(=O)N1CCCc2c1cnn2-c1ccc(F)cc1.NCCN.

What is the InChIKey of 2-[4-chloro-3-(4,5-dihydro-1H-imidazol-2-yl)-5-methylpyrazol-1-yl]-1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]ethanone;4-chloro-1-[2-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-2-oxoethyl]-5-methylpyrazole-3-carbonitrile;ethane-1,2-diamine?

The InChIKey is GCUUVZGSCFATQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClFN7O.C19H16ClFN6O.C2H8N2/c1-13-19(22)20(21-24-8-9-25-21)27-29(13)12-18(31)28-10-2-3-16-17(28)11-26-30(16)15-6-4-14(23)5-7-15;1-12-19(20)15(9-22)24-26(12)11-18(28)25-8-2-3-16-17(25)10-23-27(16)14-6-4-13(21)5-7-14;3-1-2-4/h4-7,11H,2-3,8-10,12H2,1H3,(H,24,25);4-7,10H,2-3,8,11H2,1H3;1-4H2.

What are the key properties of 2-[4-chloro-3-(4,5-dihydro-1H-imidazol-2-yl)-5-methylpyrazol-1-yl]-1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]ethanone;4-chloro-1-[2-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-2-oxoethyl]-5-methylpyrazole-3-carbonitrile;ethane-1,2-diamine?

2-[4-chloro-3-(4,5-dihydro-1H-imidazol-2-yl)-5-methylpyrazol-1-yl]-1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]ethanone;4-chloro-1-[2-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-2-oxoethyl]-5-methylpyrazole-3-carbonitrile;ethane-1,2-diamine has a molecular weight of 900.83 g/mol, XLogP of 4.42, 8 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-chloro-3-(4,5-dihydro-1H-imidazol-2-yl)-5-methylpyrazol-1-yl]-1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]ethanone;4-chloro-1-[2-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-2-oxoethyl]-5-methylpyrazole-3-carbonitrile;ethane-1,2-diamine is sourced from PubChem (CID 158217298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158217298 — identifiers, structure, computed properties (public domain)

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