1,3-benzodioxol-5-yl-[1-methyl-3-[(2-methylphenyl)methoxymethyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]methanone

C24H25N3O4 — CID 50832312

About 1,3-benzodioxol-5-yl-[1-methyl-3-[(2-methylphenyl)methoxymethyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]methanone

1,3-benzodioxol-5-yl-[1-methyl-3-[(2-methylphenyl)methoxymethyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]methanone (PubChem CID 50832312) has the molecular formula C24H25N3O4 and a molecular weight of 419.48 g/mol. Its IUPAC name is 1,3-benzodioxol-5-yl-[1-methyl-3-[(2-methylphenyl)methoxymethyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]methanone.

Molecular Properties

• Compound Name: 1,3-benzodioxol-5-yl-[1-methyl-3-[(2-methylphenyl)methoxymethyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]methanone
• PubChem CID: 50832312
• Molecular Formula: C24H25N3O4
• Molecular Weight: 419.48 g/mol
• Exact Mass: 419.18
• IUPAC Name: 1,3-benzodioxol-5-yl-[1-methyl-3-[(2-methylphenyl)methoxymethyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]methanone
• SMILES: Cc1ccccc1COCc1nn(C)c2c1CN(C(=O)c1ccc3c(c1)OCO3)CC2
• InChI: InChI=1S/C24H25N3O4/c1-16-5-3-4-6-18(16)13-29-14-20-19-12-27(10-9-21(19)26(2)25-20)24(28)17-7-8-22-23(11-17)31-15-30-22/h3-8,11H,9-10,12-15H2,1-2H3
• InChIKey: CFCYRUUFYOIOKC-UHFFFAOYSA-N
• XLogP: 3.37
• TPSA: 65.82 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	419.48
LogP ≤ 5	3.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1,3-benzodioxol-5-yl-[1-methyl-3-[(2-methylphenyl)methoxymethyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]methanone?

The IUPAC name of 1,3-benzodioxol-5-yl-[1-methyl-3-[(2-methylphenyl)methoxymethyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]methanone (CID 50832312) is 1,3-benzodioxol-5-yl-[1-methyl-3-[(2-methylphenyl)methoxymethyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]methanone.

What is the SMILES notation for 1,3-benzodioxol-5-yl-[1-methyl-3-[(2-methylphenyl)methoxymethyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]methanone?

The canonical SMILES for 1,3-benzodioxol-5-yl-[1-methyl-3-[(2-methylphenyl)methoxymethyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]methanone is Cc1ccccc1COCc1nn(C)c2c1CN(C(=O)c1ccc3c(c1)OCO3)CC2.

What is the InChIKey of 1,3-benzodioxol-5-yl-[1-methyl-3-[(2-methylphenyl)methoxymethyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]methanone?

The InChIKey is CFCYRUUFYOIOKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O4/c1-16-5-3-4-6-18(16)13-29-14-20-19-12-27(10-9-21(19)26(2)25-20)24(28)17-7-8-22-23(11-17)31-15-30-22/h3-8,11H,9-10,12-15H2,1-2H3.

What are the key properties of 1,3-benzodioxol-5-yl-[1-methyl-3-[(2-methylphenyl)methoxymethyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]methanone?

1,3-benzodioxol-5-yl-[1-methyl-3-[(2-methylphenyl)methoxymethyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]methanone has a molecular weight of 419.48 g/mol, XLogP of 3.37, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1,3-benzodioxol-5-yl-[1-methyl-3-[(2-methylphenyl)methoxymethyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]methanone is sourced from PubChem (CID 50832312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).