N-(1,3-benzodioxol-5-ylmethyl)-1-methyl-5-(2-thiophen-2-ylacetyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxamide

C22H22N4O4S — CID 53066603

About N-(1,3-benzodioxol-5-ylmethyl)-1-methyl-5-(2-thiophen-2-ylacetyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxamide

N-(1,3-benzodioxol-5-ylmethyl)-1-methyl-5-(2-thiophen-2-ylacetyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxamide (PubChem CID 53066603) has the molecular formula C22H22N4O4S and a molecular weight of 438.51 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-1-methyl-5-(2-thiophen-2-ylacetyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-(1,3-benzodioxol-5-ylmethyl)-1-methyl-5-(2-thiophen-2-ylacetyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxamide
• PubChem CID: 53066603
• Molecular Formula: C22H22N4O4S
• Molecular Weight: 438.51 g/mol
• Exact Mass: 438.14
• IUPAC Name: N-(1,3-benzodioxol-5-ylmethyl)-1-methyl-5-(2-thiophen-2-ylacetyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxamide
• SMILES: Cn1nc(C(=O)NCc2ccc3c(c2)OCO3)c2c1CCN(C(=O)Cc1cccs1)C2
• InChI: InChI=1S/C22H22N4O4S/c1-25-17-6-7-26(20(27)10-15-3-2-8-31-15)12-16(17)21(24-25)22(28)23-11-14-4-5-18-19(9-14)30-13-29-18/h2-5,8-9H,6-7,10-13H2,1H3,(H,23,28)
• InChIKey: VMRSYGTYWZNPKF-UHFFFAOYSA-N
• XLogP: 2.27
• TPSA: 85.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	438.51
LogP ≤ 5	2.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-1-methyl-5-(2-thiophen-2-ylacetyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxamide?

The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-1-methyl-5-(2-thiophen-2-ylacetyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxamide (CID 53066603) is N-(1,3-benzodioxol-5-ylmethyl)-1-methyl-5-(2-thiophen-2-ylacetyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxamide.

What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-1-methyl-5-(2-thiophen-2-ylacetyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxamide?

The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-1-methyl-5-(2-thiophen-2-ylacetyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxamide is Cn1nc(C(=O)NCc2ccc3c(c2)OCO3)c2c1CCN(C(=O)Cc1cccs1)C2.

What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-1-methyl-5-(2-thiophen-2-ylacetyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxamide?

The InChIKey is VMRSYGTYWZNPKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O4S/c1-25-17-6-7-26(20(27)10-15-3-2-8-31-15)12-16(17)21(24-25)22(28)23-11-14-4-5-18-19(9-14)30-13-29-18/h2-5,8-9H,6-7,10-13H2,1H3,(H,23,28).

What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-1-methyl-5-(2-thiophen-2-ylacetyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxamide?

N-(1,3-benzodioxol-5-ylmethyl)-1-methyl-5-(2-thiophen-2-ylacetyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxamide has a molecular weight of 438.51 g/mol, XLogP of 2.27, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1,3-benzodioxol-5-ylmethyl)-1-methyl-5-(2-thiophen-2-ylacetyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxamide is sourced from PubChem (CID 53066603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).