1-[3-[4-(3-hydroxyphenyl)anilino]-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone

C21H22N4O2 — CID 145091066

About 1-[3-[4-(3-hydroxyphenyl)anilino]-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone

1-[3-[4-(3-hydroxyphenyl)anilino]-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone (PubChem CID 145091066) has the molecular formula C21H22N4O2 and a molecular weight of 362.43 g/mol. Its IUPAC name is 1-[3-[4-(3-hydroxyphenyl)anilino]-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone.

Molecular Properties

• Compound Name: 1-[3-[4-(3-hydroxyphenyl)anilino]-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
• PubChem CID: 145091066
• Molecular Formula: C21H22N4O2
• Molecular Weight: 362.43 g/mol
• Exact Mass: 362.17
• IUPAC Name: 1-[3-[4-(3-hydroxyphenyl)anilino]-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
• SMILES: CC(=O)N1CCc2c(c(Nc3ccc(-c4cccc(O)c4)cc3)nn2C)C1
• InChI: InChI=1S/C21H22N4O2/c1-14(26)25-11-10-20-19(13-25)21(23-24(20)2)22-17-8-6-15(7-9-17)16-4-3-5-18(27)12-16/h3-9,12,27H,10-11,13H2,1-2H3,(H,22,23)
• InChIKey: VNYUMJGKWSCBQQ-UHFFFAOYSA-N
• XLogP: 3.44
• TPSA: 70.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	362.43
LogP ≤ 5	3.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 1-[3-[4-(3-hydroxyphenyl)anilino]-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone (CID 145091066) is 1-[3-[4-(3-hydroxyphenyl)anilino]-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone.

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

The canonical SMILES for 1-[3-[4-(3-hydroxyphenyl)anilino]-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone is CC(=O)N1CCc2c(c(Nc3ccc(-c4cccc(O)c4)cc3)nn2C)C1.

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

The InChIKey is VNYUMJGKWSCBQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O2/c1-14(26)25-11-10-20-19(13-25)21(23-24(20)2)22-17-8-6-15(7-9-17)16-4-3-5-18(27)12-16/h3-9,12,27H,10-11,13H2,1-2H3,(H,22,23).

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

1-[3-[4-(3-hydroxyphenyl)anilino]-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone has a molecular weight of 362.43 g/mol, XLogP of 3.44, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[4-(3-hydroxyphenyl)anilino]-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone is sourced from PubChem (CID 145091066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).