5-(1,3-benzodioxol-5-yloxymethyl)-N-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]furan-2-carboxamide

C26H25N3O5 — CID 19463891

About 5-(1,3-benzodioxol-5-yloxymethyl)-N-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]furan-2-carboxamide

5-(1,3-benzodioxol-5-yloxymethyl)-N-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]furan-2-carboxamide (PubChem CID 19463891) has the molecular formula C26H25N3O5 and a molecular weight of 459.50 g/mol. Its IUPAC name is 5-(1,3-benzodioxol-5-yloxymethyl)-N-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]furan-2-carboxamide.

Molecular Properties

• Compound Name: 5-(1,3-benzodioxol-5-yloxymethyl)-N-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]furan-2-carboxamide
• PubChem CID: 19463891
• Molecular Formula: C26H25N3O5
• Molecular Weight: 459.50 g/mol
• Exact Mass: 459.18
• IUPAC Name: 5-(1,3-benzodioxol-5-yloxymethyl)-N-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]furan-2-carboxamide
• SMILES: Cc1ccccc1Cn1nc(C)c(NC(=O)c2ccc(COc3ccc4c(c3)OCO4)o2)c1C
• InChI: InChI=1S/C26H25N3O5/c1-16-6-4-5-7-19(16)13-29-18(3)25(17(2)28-29)27-26(30)23-11-9-21(34-23)14-31-20-8-10-22-24(12-20)33-15-32-22/h4-12H,13-15H2,1-3H3,(H,27,30)
• InChIKey: HJRUSQMPFFKVHC-UHFFFAOYSA-N
• XLogP: 5.01
• TPSA: 87.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	459.50
LogP ≤ 5	5.01
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-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]furan-2-carboxamide?

The IUPAC name of 5-(1,3-benzodioxol-5-yloxymethyl)-N-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]furan-2-carboxamide (CID 19463891) is 5-(1,3-benzodioxol-5-yloxymethyl)-N-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]furan-2-carboxamide.

What is the SMILES notation for 5-(1,3-benzodioxol-5-yloxymethyl)-N-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]furan-2-carboxamide?

The canonical SMILES for 5-(1,3-benzodioxol-5-yloxymethyl)-N-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]furan-2-carboxamide is Cc1ccccc1Cn1nc(C)c(NC(=O)c2ccc(COc3ccc4c(c3)OCO4)o2)c1C.

What is the InChIKey of 5-(1,3-benzodioxol-5-yloxymethyl)-N-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]furan-2-carboxamide?

The InChIKey is HJRUSQMPFFKVHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O5/c1-16-6-4-5-7-19(16)13-29-18(3)25(17(2)28-29)27-26(30)23-11-9-21(34-23)14-31-20-8-10-22-24(12-20)33-15-32-22/h4-12H,13-15H2,1-3H3,(H,27,30).

What are the key properties of 5-(1,3-benzodioxol-5-yloxymethyl)-N-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]furan-2-carboxamide?

5-(1,3-benzodioxol-5-yloxymethyl)-N-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]furan-2-carboxamide has a molecular weight of 459.50 g/mol, XLogP of 5.01, 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-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]furan-2-carboxamide is sourced from PubChem (CID 19463891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).