1-[1-(2-hydroxyethyl)-3-(3-methylanilino)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone

C17H22N4O2 — CID 121372880

About 1-[1-(2-hydroxyethyl)-3-(3-methylanilino)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone

1-[1-(2-hydroxyethyl)-3-(3-methylanilino)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone (PubChem CID 121372880) has the molecular formula C17H22N4O2 and a molecular weight of 314.39 g/mol. Its IUPAC name is 1-[1-(2-hydroxyethyl)-3-(3-methylanilino)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone.

Molecular Properties

• Compound Name: 1-[1-(2-hydroxyethyl)-3-(3-methylanilino)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
• PubChem CID: 121372880
• Molecular Formula: C17H22N4O2
• Molecular Weight: 314.39 g/mol
• Exact Mass: 314.17
• IUPAC Name: 1-[1-(2-hydroxyethyl)-3-(3-methylanilino)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
• SMILES: CC(=O)N1CCc2c(c(Nc3cccc(C)c3)nn2CCO)C1
• InChI: InChI=1S/C17H22N4O2/c1-12-4-3-5-14(10-12)18-17-15-11-20(13(2)23)7-6-16(15)21(19-17)8-9-22/h3-5,10,22H,6-9,11H2,1-2H3,(H,18,19)
• InChIKey: NPKBSQHTYBKPJD-UHFFFAOYSA-N
• XLogP: 1.83
• TPSA: 70.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	314.39
LogP ≤ 5	1.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2-hydroxyethyl)-3-(3-methylanilino)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone?

The IUPAC name of 1-[1-(2-hydroxyethyl)-3-(3-methylanilino)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone (CID 121372880) is 1-[1-(2-hydroxyethyl)-3-(3-methylanilino)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone.

What is the SMILES notation for 1-[1-(2-hydroxyethyl)-3-(3-methylanilino)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone?

The canonical SMILES for 1-[1-(2-hydroxyethyl)-3-(3-methylanilino)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone is CC(=O)N1CCc2c(c(Nc3cccc(C)c3)nn2CCO)C1.

What is the InChIKey of 1-[1-(2-hydroxyethyl)-3-(3-methylanilino)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone?

The InChIKey is NPKBSQHTYBKPJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O2/c1-12-4-3-5-14(10-12)18-17-15-11-20(13(2)23)7-6-16(15)21(19-17)8-9-22/h3-5,10,22H,6-9,11H2,1-2H3,(H,18,19).

What are the key properties of 1-[1-(2-hydroxyethyl)-3-(3-methylanilino)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone?

1-[1-(2-hydroxyethyl)-3-(3-methylanilino)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone has a molecular weight of 314.39 g/mol, XLogP of 1.83, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-(2-hydroxyethyl)-3-(3-methylanilino)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone is sourced from PubChem (CID 121372880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).