N-[1-[(3,4-dimethoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-[(2-prop-2-enylphenoxy)methyl]furan-2-carboxamide

C29H31N3O5 — CID 19341243

About N-[1-[(3,4-dimethoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-[(2-prop-2-enylphenoxy)methyl]furan-2-carboxamide

N-[1-[(3,4-dimethoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-[(2-prop-2-enylphenoxy)methyl]furan-2-carboxamide (PubChem CID 19341243) has the molecular formula C29H31N3O5 and a molecular weight of 501.58 g/mol. Its IUPAC name is N-[1-[(3,4-dimethoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-[(2-prop-2-enylphenoxy)methyl]furan-2-carboxamide.

Molecular Properties

• Compound Name: N-[1-[(3,4-dimethoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-[(2-prop-2-enylphenoxy)methyl]furan-2-carboxamide
• PubChem CID: 19341243
• Molecular Formula: C29H31N3O5
• Molecular Weight: 501.58 g/mol
• Exact Mass: 501.23
• IUPAC Name: N-[1-[(3,4-dimethoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-[(2-prop-2-enylphenoxy)methyl]furan-2-carboxamide
• SMILES: C=CCc1ccccc1OCc1ccc(C(=O)Nc2c(C)nn(Cc3ccc(OC)c(OC)c3)c2C)o1
• InChI: InChI=1S/C29H31N3O5/c1-6-9-22-10-7-8-11-24(22)36-18-23-13-15-26(37-23)29(33)30-28-19(2)31-32(20(28)3)17-21-12-14-25(34-4)27(16-21)35-5/h6-8,10-16H,1,9,17-18H2,2-5H3,(H,30,33)
• InChIKey: ZEUGDDXRZAVWQA-UHFFFAOYSA-N
• XLogP: 5.72
• TPSA: 87.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.58
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[1-[(3,4-dimethoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-[(2-prop-2-enylphenoxy)methyl]furan-2-carboxamide?

The IUPAC name of N-[1-[(3,4-dimethoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-[(2-prop-2-enylphenoxy)methyl]furan-2-carboxamide (CID 19341243) is N-[1-[(3,4-dimethoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-[(2-prop-2-enylphenoxy)methyl]furan-2-carboxamide.

What is the SMILES notation for N-[1-[(3,4-dimethoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-[(2-prop-2-enylphenoxy)methyl]furan-2-carboxamide?

The canonical SMILES for N-[1-[(3,4-dimethoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-[(2-prop-2-enylphenoxy)methyl]furan-2-carboxamide is C=CCc1ccccc1OCc1ccc(C(=O)Nc2c(C)nn(Cc3ccc(OC)c(OC)c3)c2C)o1.

What is the InChIKey of N-[1-[(3,4-dimethoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-[(2-prop-2-enylphenoxy)methyl]furan-2-carboxamide?

The InChIKey is ZEUGDDXRZAVWQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N3O5/c1-6-9-22-10-7-8-11-24(22)36-18-23-13-15-26(37-23)29(33)30-28-19(2)31-32(20(28)3)17-21-12-14-25(34-4)27(16-21)35-5/h6-8,10-16H,1,9,17-18H2,2-5H3,(H,30,33).

What are the key properties of N-[1-[(3,4-dimethoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-[(2-prop-2-enylphenoxy)methyl]furan-2-carboxamide?

N-[1-[(3,4-dimethoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-[(2-prop-2-enylphenoxy)methyl]furan-2-carboxamide has a molecular weight of 501.58 g/mol, XLogP of 5.72, 11 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]-3,5-dimethylpyrazol-4-yl]-5-[(2-prop-2-enylphenoxy)methyl]furan-2-carboxamide is sourced from PubChem (CID 19341243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).