3-[3-methyl-4-(pyrrolidine-1-carbonyl)anilino]-1-(oxan-3-yl)-5H-pyrazolo[4,3-c]pyridin-4-one

C23H27N5O3 — CID 137288546

About 3-[3-methyl-4-(pyrrolidine-1-carbonyl)anilino]-1-(oxan-3-yl)-5H-pyrazolo[4,3-c]pyridin-4-one

3-[3-methyl-4-(pyrrolidine-1-carbonyl)anilino]-1-(oxan-3-yl)-5H-pyrazolo[4,3-c]pyridin-4-one (PubChem CID 137288546) has the molecular formula C23H27N5O3 and a molecular weight of 421.50 g/mol. Its IUPAC name is 3-[3-methyl-4-(pyrrolidine-1-carbonyl)anilino]-1-(oxan-3-yl)-5H-pyrazolo[4,3-c]pyridin-4-one.

Molecular Properties

• Compound Name: 3-[3-methyl-4-(pyrrolidine-1-carbonyl)anilino]-1-(oxan-3-yl)-5H-pyrazolo[4,3-c]pyridin-4-one
• PubChem CID: 137288546
• Molecular Formula: C23H27N5O3
• Molecular Weight: 421.50 g/mol
• Exact Mass: 421.21
• IUPAC Name: 3-[3-methyl-4-(pyrrolidine-1-carbonyl)anilino]-1-(oxan-3-yl)-5H-pyrazolo[4,3-c]pyridin-4-one
• SMILES: Cc1cc(Nc2nn(C3CCCOC3)c3cc[nH]c(=O)c23)ccc1C(=O)N1CCCC1
• InChI: InChI=1S/C23H27N5O3/c1-15-13-16(6-7-18(15)23(30)27-10-2-3-11-27)25-21-20-19(8-9-24-22(20)29)28(26-21)17-5-4-12-31-14-17/h6-9,13,17H,2-5,10-12,14H2,1H3,(H,24,29)(H,25,26)
• InChIKey: YMXMZOGPUYMVFR-UHFFFAOYSA-N
• XLogP: 3.36
• TPSA: 92.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	421.50
LogP ≤ 5	3.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[3-methyl-4-(pyrrolidine-1-carbonyl)anilino]-1-(oxan-3-yl)-5H-pyrazolo[4,3-c]pyridin-4-one?

The IUPAC name of 3-[3-methyl-4-(pyrrolidine-1-carbonyl)anilino]-1-(oxan-3-yl)-5H-pyrazolo[4,3-c]pyridin-4-one (CID 137288546) is 3-[3-methyl-4-(pyrrolidine-1-carbonyl)anilino]-1-(oxan-3-yl)-5H-pyrazolo[4,3-c]pyridin-4-one.

What is the SMILES notation for 3-[3-methyl-4-(pyrrolidine-1-carbonyl)anilino]-1-(oxan-3-yl)-5H-pyrazolo[4,3-c]pyridin-4-one?

The canonical SMILES for 3-[3-methyl-4-(pyrrolidine-1-carbonyl)anilino]-1-(oxan-3-yl)-5H-pyrazolo[4,3-c]pyridin-4-one is Cc1cc(Nc2nn(C3CCCOC3)c3cc[nH]c(=O)c23)ccc1C(=O)N1CCCC1.

What is the InChIKey of 3-[3-methyl-4-(pyrrolidine-1-carbonyl)anilino]-1-(oxan-3-yl)-5H-pyrazolo[4,3-c]pyridin-4-one?

The InChIKey is YMXMZOGPUYMVFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O3/c1-15-13-16(6-7-18(15)23(30)27-10-2-3-11-27)25-21-20-19(8-9-24-22(20)29)28(26-21)17-5-4-12-31-14-17/h6-9,13,17H,2-5,10-12,14H2,1H3,(H,24,29)(H,25,26).

What are the key properties of 3-[3-methyl-4-(pyrrolidine-1-carbonyl)anilino]-1-(oxan-3-yl)-5H-pyrazolo[4,3-c]pyridin-4-one?

3-[3-methyl-4-(pyrrolidine-1-carbonyl)anilino]-1-(oxan-3-yl)-5H-pyrazolo[4,3-c]pyridin-4-one has a molecular weight of 421.50 g/mol, XLogP of 3.36, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-methyl-4-(pyrrolidine-1-carbonyl)anilino]-1-(oxan-3-yl)-5H-pyrazolo[4,3-c]pyridin-4-one is sourced from PubChem (CID 137288546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).