5-(1,3-benzodioxol-5-yloxymethyl)-N-[1-[(3-methylphenyl)methyl]pyrazol-3-yl]furan-2-carboxamide

C24H21N3O5 — CID 19465654

About 5-(1,3-benzodioxol-5-yloxymethyl)-N-[1-[(3-methylphenyl)methyl]pyrazol-3-yl]furan-2-carboxamide

5-(1,3-benzodioxol-5-yloxymethyl)-N-[1-[(3-methylphenyl)methyl]pyrazol-3-yl]furan-2-carboxamide (PubChem CID 19465654) has the molecular formula C24H21N3O5 and a molecular weight of 431.45 g/mol. Its IUPAC name is 5-(1,3-benzodioxol-5-yloxymethyl)-N-[1-[(3-methylphenyl)methyl]pyrazol-3-yl]furan-2-carboxamide.

Molecular Properties

• Compound Name: 5-(1,3-benzodioxol-5-yloxymethyl)-N-[1-[(3-methylphenyl)methyl]pyrazol-3-yl]furan-2-carboxamide
• PubChem CID: 19465654
• Molecular Formula: C24H21N3O5
• Molecular Weight: 431.45 g/mol
• Exact Mass: 431.15
• IUPAC Name: 5-(1,3-benzodioxol-5-yloxymethyl)-N-[1-[(3-methylphenyl)methyl]pyrazol-3-yl]furan-2-carboxamide
• SMILES: Cc1cccc(Cn2ccc(NC(=O)c3ccc(COc4ccc5c(c4)OCO5)o3)n2)c1
• InChI: InChI=1S/C24H21N3O5/c1-16-3-2-4-17(11-16)13-27-10-9-23(26-27)25-24(28)21-8-6-19(32-21)14-29-18-5-7-20-22(12-18)31-15-30-20/h2-12H,13-15H2,1H3,(H,25,26,28)
• InChIKey: UPDLIIOXWGIWCA-UHFFFAOYSA-N
• XLogP: 4.39
• TPSA: 87.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	431.45
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-(1,3-benzodioxol-5-yloxymethyl)-N-[1-[(3-methylphenyl)methyl]pyrazol-3-yl]furan-2-carboxamide?

The IUPAC name of 5-(1,3-benzodioxol-5-yloxymethyl)-N-[1-[(3-methylphenyl)methyl]pyrazol-3-yl]furan-2-carboxamide (CID 19465654) is 5-(1,3-benzodioxol-5-yloxymethyl)-N-[1-[(3-methylphenyl)methyl]pyrazol-3-yl]furan-2-carboxamide.

What is the SMILES notation for 5-(1,3-benzodioxol-5-yloxymethyl)-N-[1-[(3-methylphenyl)methyl]pyrazol-3-yl]furan-2-carboxamide?

The canonical SMILES for 5-(1,3-benzodioxol-5-yloxymethyl)-N-[1-[(3-methylphenyl)methyl]pyrazol-3-yl]furan-2-carboxamide is Cc1cccc(Cn2ccc(NC(=O)c3ccc(COc4ccc5c(c4)OCO5)o3)n2)c1.

What is the InChIKey of 5-(1,3-benzodioxol-5-yloxymethyl)-N-[1-[(3-methylphenyl)methyl]pyrazol-3-yl]furan-2-carboxamide?

The InChIKey is UPDLIIOXWGIWCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N3O5/c1-16-3-2-4-17(11-16)13-27-10-9-23(26-27)25-24(28)21-8-6-19(32-21)14-29-18-5-7-20-22(12-18)31-15-30-20/h2-12H,13-15H2,1H3,(H,25,26,28).

What are the key properties of 5-(1,3-benzodioxol-5-yloxymethyl)-N-[1-[(3-methylphenyl)methyl]pyrazol-3-yl]furan-2-carboxamide?

5-(1,3-benzodioxol-5-yloxymethyl)-N-[1-[(3-methylphenyl)methyl]pyrazol-3-yl]furan-2-carboxamide has a molecular weight of 431.45 g/mol, XLogP of 4.39, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(1,3-benzodioxol-5-yloxymethyl)-N-[1-[(3-methylphenyl)methyl]pyrazol-3-yl]furan-2-carboxamide is sourced from PubChem (CID 19465654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).