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

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

N-(1,3-benzodioxol-5-ylmethyl)-1-methyl-5-[(E)-3-phenylprop-2-enoyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxamide (PubChem CID 53066625) has the molecular formula C25H24N4O4 and a molecular weight of 444.49 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-1-methyl-5-[(E)-3-phenylprop-2-enoyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxamide.

Molecular Properties

Compound Name	N-(1,3-benzodioxol-5-ylmethyl)-1-methyl-5-[(E)-3-phenylprop-2-enoyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxamide
PubChem CID	53066625
Molecular Formula	C25H24N4O4
Molecular Weight	444.49 g/mol
Exact Mass	444.18
IUPAC Name	N-(1,3-benzodioxol-5-ylmethyl)-1-methyl-5-[(E)-3-phenylprop-2-enoyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxamide
SMILES	Cn1nc(C(=O)NCc2ccc3c(c2)OCO3)c2c1CCN(C(=O)/C=C/c1ccccc1)C2
InChI	InChI=1S/C25H24N4O4/c1-28-20-11-12-29(23(30)10-8-17-5-3-2-4-6-17)15-19(20)24(27-28)25(31)26-14-18-7-9-21-22(13-18)33-16-32-21/h2-10,13H,11-12,14-16H2,1H3,(H,26,31)/b10-8+
InChIKey	FQZHBFUBHGSGCX-CSKARUKUSA-N
XLogP	2.68
TPSA	85.69 Å²
H-Bond Donors	1
H-Bond Acceptors	6
Rotatable Bonds	5
Heavy Atoms	33
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	444.49
LogP ≤ 5	2.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

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

The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-1-methyl-5-[(E)-3-phenylprop-2-enoyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxamide (CID 53066625) is N-(1,3-benzodioxol-5-ylmethyl)-1-methyl-5-[(E)-3-phenylprop-2-enoyl]-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-[(E)-3-phenylprop-2-enoyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxamide?

The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-1-methyl-5-[(E)-3-phenylprop-2-enoyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxamide is Cn1nc(C(=O)NCc2ccc3c(c2)OCO3)c2c1CCN(C(=O)/C=C/c1ccccc1)C2.

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

The InChIKey is FQZHBFUBHGSGCX-CSKARUKUSA-N. The full InChI is InChI=1S/C25H24N4O4/c1-28-20-11-12-29(23(30)10-8-17-5-3-2-4-6-17)15-19(20)24(27-28)25(31)26-14-18-7-9-21-22(13-18)33-16-32-21/h2-10,13H,11-12,14-16H2,1H3,(H,26,31)/b10-8+.

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

N-(1,3-benzodioxol-5-ylmethyl)-1-methyl-5-[(E)-3-phenylprop-2-enoyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxamide has a molecular weight of 444.49 g/mol, XLogP of 2.68, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1,3-benzodioxol-5-ylmethyl)-1-methyl-5-[(E)-3-phenylprop-2-enoyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxamide is sourced from PubChem (CID 53066625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).