1-[benzyl(methyl)amino]-3-[2-methoxy-5-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-ylmethyl)phenoxy]propan-2-ol

C25H32N4O3 — CID 45227749

About 1-[benzyl(methyl)amino]-3-[2-methoxy-5-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-ylmethyl)phenoxy]propan-2-ol

1-[benzyl(methyl)amino]-3-[2-methoxy-5-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-ylmethyl)phenoxy]propan-2-ol (PubChem CID 45227749) has the molecular formula C25H32N4O3 and a molecular weight of 436.56 g/mol. Its IUPAC name is 1-[benzyl(methyl)amino]-3-[2-methoxy-5-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-ylmethyl)phenoxy]propan-2-ol.

Molecular Properties

• Compound Name: 1-[benzyl(methyl)amino]-3-[2-methoxy-5-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-ylmethyl)phenoxy]propan-2-ol
• PubChem CID: 45227749
• Molecular Formula: C25H32N4O3
• Molecular Weight: 436.56 g/mol
• Exact Mass: 436.25
• IUPAC Name: 1-[benzyl(methyl)amino]-3-[2-methoxy-5-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-ylmethyl)phenoxy]propan-2-ol
• SMILES: COc1ccc(CN2CCc3[nH]ncc3C2)cc1OCC(O)CN(C)Cc1ccccc1
• InChI: InChI=1S/C25H32N4O3/c1-28(14-19-6-4-3-5-7-19)17-22(30)18-32-25-12-20(8-9-24(25)31-2)15-29-11-10-23-21(16-29)13-26-27-23/h3-9,12-13,22,30H,10-11,14-18H2,1-2H3,(H,26,27)
• InChIKey: WQKQWBAZTLUJKA-UHFFFAOYSA-N
• XLogP: 2.85
• TPSA: 73.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	436.56
LogP ≤ 5	2.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[benzyl(methyl)amino]-3-[2-methoxy-5-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-ylmethyl)phenoxy]propan-2-ol?

The IUPAC name of 1-[benzyl(methyl)amino]-3-[2-methoxy-5-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-ylmethyl)phenoxy]propan-2-ol (CID 45227749) is 1-[benzyl(methyl)amino]-3-[2-methoxy-5-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-ylmethyl)phenoxy]propan-2-ol.

What is the SMILES notation for 1-[benzyl(methyl)amino]-3-[2-methoxy-5-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-ylmethyl)phenoxy]propan-2-ol?

The canonical SMILES for 1-[benzyl(methyl)amino]-3-[2-methoxy-5-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-ylmethyl)phenoxy]propan-2-ol is COc1ccc(CN2CCc3[nH]ncc3C2)cc1OCC(O)CN(C)Cc1ccccc1.

What is the InChIKey of 1-[benzyl(methyl)amino]-3-[2-methoxy-5-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-ylmethyl)phenoxy]propan-2-ol?

The InChIKey is WQKQWBAZTLUJKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N4O3/c1-28(14-19-6-4-3-5-7-19)17-22(30)18-32-25-12-20(8-9-24(25)31-2)15-29-11-10-23-21(16-29)13-26-27-23/h3-9,12-13,22,30H,10-11,14-18H2,1-2H3,(H,26,27).

What are the key properties of 1-[benzyl(methyl)amino]-3-[2-methoxy-5-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-ylmethyl)phenoxy]propan-2-ol?

1-[benzyl(methyl)amino]-3-[2-methoxy-5-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-ylmethyl)phenoxy]propan-2-ol has a molecular weight of 436.56 g/mol, XLogP of 2.85, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[benzyl(methyl)amino]-3-[2-methoxy-5-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-ylmethyl)phenoxy]propan-2-ol is sourced from PubChem (CID 45227749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).