1-[3-[7-chloro-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethanone

C21H23ClN6O — CID 121372764

About 1-[3-[7-chloro-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethanone

1-[3-[7-chloro-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethanone (PubChem CID 121372764) has the molecular formula C21H23ClN6O and a molecular weight of 410.91 g/mol. Its IUPAC name is 1-[3-[7-chloro-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethanone.

Molecular Properties

• Compound Name: 1-[3-[7-chloro-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethanone
• PubChem CID: 121372764
• Molecular Formula: C21H23ClN6O
• Molecular Weight: 410.91 g/mol
• Exact Mass: 410.16
• IUPAC Name: 1-[3-[7-chloro-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethanone
• SMILES: CC(=O)N1CCc2[nH]nc(N3CCCc4cc(-c5cnn(C)c5)c(Cl)cc43)c2C1
• InChI: InChI=1S/C21H23ClN6O/c1-13(29)27-7-5-19-17(12-27)21(25-24-19)28-6-3-4-14-8-16(18(22)9-20(14)28)15-10-23-26(2)11-15/h8-11H,3-7,12H2,1-2H3,(H,24,25)
• InChIKey: UUKYHCAPYFZCDE-UHFFFAOYSA-N
• XLogP: 3.45
• TPSA: 70.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	410.91
LogP ≤ 5	3.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[3-[7-chloro-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethanone?

The IUPAC name of 1-[3-[7-chloro-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethanone (CID 121372764) is 1-[3-[7-chloro-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethanone.

What is the SMILES notation for 1-[3-[7-chloro-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethanone?

The canonical SMILES for 1-[3-[7-chloro-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethanone is CC(=O)N1CCc2[nH]nc(N3CCCc4cc(-c5cnn(C)c5)c(Cl)cc43)c2C1.

What is the InChIKey of 1-[3-[7-chloro-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethanone?

The InChIKey is UUKYHCAPYFZCDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN6O/c1-13(29)27-7-5-19-17(12-27)21(25-24-19)28-6-3-4-14-8-16(18(22)9-20(14)28)15-10-23-26(2)11-15/h8-11H,3-7,12H2,1-2H3,(H,24,25).

What are the key properties of 1-[3-[7-chloro-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethanone?

1-[3-[7-chloro-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethanone has a molecular weight of 410.91 g/mol, XLogP of 3.45, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[7-chloro-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethanone is sourced from PubChem (CID 121372764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).