N-[1-[(3,4-dimethoxyphenyl)methyl]-4-methylpyrazol-5-yl]-3-(phenoxymethyl)-1-benzofuran-2-carboxamide

C29H27N3O5 — CID 47074151

About N-[1-[(3,4-dimethoxyphenyl)methyl]-4-methylpyrazol-5-yl]-3-(phenoxymethyl)-1-benzofuran-2-carboxamide

N-[1-[(3,4-dimethoxyphenyl)methyl]-4-methylpyrazol-5-yl]-3-(phenoxymethyl)-1-benzofuran-2-carboxamide (PubChem CID 47074151) has the molecular formula C29H27N3O5 and a molecular weight of 497.55 g/mol. Its IUPAC name is N-[1-[(3,4-dimethoxyphenyl)methyl]-4-methylpyrazol-5-yl]-3-(phenoxymethyl)-1-benzofuran-2-carboxamide.

Molecular Properties

• Compound Name: N-[1-[(3,4-dimethoxyphenyl)methyl]-4-methylpyrazol-5-yl]-3-(phenoxymethyl)-1-benzofuran-2-carboxamide
• PubChem CID: 47074151
• Molecular Formula: C29H27N3O5
• Molecular Weight: 497.55 g/mol
• Exact Mass: 497.20
• IUPAC Name: N-[1-[(3,4-dimethoxyphenyl)methyl]-4-methylpyrazol-5-yl]-3-(phenoxymethyl)-1-benzofuran-2-carboxamide
• SMILES: COc1ccc(Cn2ncc(C)c2NC(=O)c2oc3ccccc3c2COc2ccccc2)cc1OC
• InChI: InChI=1S/C29H27N3O5/c1-19-16-30-32(17-20-13-14-25(34-2)26(15-20)35-3)28(19)31-29(33)27-23(18-36-21-9-5-4-6-10-21)22-11-7-8-12-24(22)37-27/h4-16H,17-18H2,1-3H3,(H,31,33)
• InChIKey: IXAREBZMZCICKD-UHFFFAOYSA-N
• XLogP: 5.83
• TPSA: 87.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.55
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[1-[(3,4-dimethoxyphenyl)methyl]-4-methylpyrazol-5-yl]-3-(phenoxymethyl)-1-benzofuran-2-carboxamide?

The IUPAC name of N-[1-[(3,4-dimethoxyphenyl)methyl]-4-methylpyrazol-5-yl]-3-(phenoxymethyl)-1-benzofuran-2-carboxamide (CID 47074151) is N-[1-[(3,4-dimethoxyphenyl)methyl]-4-methylpyrazol-5-yl]-3-(phenoxymethyl)-1-benzofuran-2-carboxamide.

What is the SMILES notation for N-[1-[(3,4-dimethoxyphenyl)methyl]-4-methylpyrazol-5-yl]-3-(phenoxymethyl)-1-benzofuran-2-carboxamide?

The canonical SMILES for N-[1-[(3,4-dimethoxyphenyl)methyl]-4-methylpyrazol-5-yl]-3-(phenoxymethyl)-1-benzofuran-2-carboxamide is COc1ccc(Cn2ncc(C)c2NC(=O)c2oc3ccccc3c2COc2ccccc2)cc1OC.

What is the InChIKey of N-[1-[(3,4-dimethoxyphenyl)methyl]-4-methylpyrazol-5-yl]-3-(phenoxymethyl)-1-benzofuran-2-carboxamide?

The InChIKey is IXAREBZMZCICKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N3O5/c1-19-16-30-32(17-20-13-14-25(34-2)26(15-20)35-3)28(19)31-29(33)27-23(18-36-21-9-5-4-6-10-21)22-11-7-8-12-24(22)37-27/h4-16H,17-18H2,1-3H3,(H,31,33).

What are the key properties of N-[1-[(3,4-dimethoxyphenyl)methyl]-4-methylpyrazol-5-yl]-3-(phenoxymethyl)-1-benzofuran-2-carboxamide?

N-[1-[(3,4-dimethoxyphenyl)methyl]-4-methylpyrazol-5-yl]-3-(phenoxymethyl)-1-benzofuran-2-carboxamide has a molecular weight of 497.55 g/mol, XLogP of 5.83, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[(3,4-dimethoxyphenyl)methyl]-4-methylpyrazol-5-yl]-3-(phenoxymethyl)-1-benzofuran-2-carboxamide is sourced from PubChem (CID 47074151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).