N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(2,4-dimethylphenyl)-3-(5-methylfuran-2-yl)pyrazole-5-carboxamide

C27H29N3O4 — CID 5137089

About N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(2,4-dimethylphenyl)-3-(5-methylfuran-2-yl)pyrazole-5-carboxamide

N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(2,4-dimethylphenyl)-3-(5-methylfuran-2-yl)pyrazole-5-carboxamide (PubChem CID 5137089) has the molecular formula C27H29N3O4 and a molecular weight of 459.55 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(2,4-dimethylphenyl)-3-(5-methylfuran-2-yl)pyrazole-5-carboxamide.

Molecular Properties

• Compound Name: N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(2,4-dimethylphenyl)-3-(5-methylfuran-2-yl)pyrazole-5-carboxamide
• PubChem CID: 5137089
• Molecular Formula: C27H29N3O4
• Molecular Weight: 459.55 g/mol
• Exact Mass: 459.22
• IUPAC Name: N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(2,4-dimethylphenyl)-3-(5-methylfuran-2-yl)pyrazole-5-carboxamide
• SMILES: COc1ccc(CCNC(=O)c2cc(-c3ccc(C)o3)nn2-c2ccc(C)cc2C)cc1OC
• InChI: InChI=1S/C27H29N3O4/c1-17-6-9-22(18(2)14-17)30-23(16-21(29-30)24-10-7-19(3)34-24)27(31)28-13-12-20-8-11-25(32-4)26(15-20)33-5/h6-11,14-16H,12-13H2,1-5H3,(H,28,31)
• InChIKey: QRFVOLCKMRJCBX-UHFFFAOYSA-N
• XLogP: 5.05
• TPSA: 78.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	459.55
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(2,4-dimethylphenyl)-3-(5-methylfuran-2-yl)pyrazole-5-carboxamide?

The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(2,4-dimethylphenyl)-3-(5-methylfuran-2-yl)pyrazole-5-carboxamide (CID 5137089) is N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(2,4-dimethylphenyl)-3-(5-methylfuran-2-yl)pyrazole-5-carboxamide.

What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(2,4-dimethylphenyl)-3-(5-methylfuran-2-yl)pyrazole-5-carboxamide?

The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(2,4-dimethylphenyl)-3-(5-methylfuran-2-yl)pyrazole-5-carboxamide is COc1ccc(CCNC(=O)c2cc(-c3ccc(C)o3)nn2-c2ccc(C)cc2C)cc1OC.

What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(2,4-dimethylphenyl)-3-(5-methylfuran-2-yl)pyrazole-5-carboxamide?

The InChIKey is QRFVOLCKMRJCBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O4/c1-17-6-9-22(18(2)14-17)30-23(16-21(29-30)24-10-7-19(3)34-24)27(31)28-13-12-20-8-11-25(32-4)26(15-20)33-5/h6-11,14-16H,12-13H2,1-5H3,(H,28,31).

What are the key properties of N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(2,4-dimethylphenyl)-3-(5-methylfuran-2-yl)pyrazole-5-carboxamide?

N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(2,4-dimethylphenyl)-3-(5-methylfuran-2-yl)pyrazole-5-carboxamide has a molecular weight of 459.55 g/mol, XLogP of 5.05, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(2,4-dimethylphenyl)-3-(5-methylfuran-2-yl)pyrazole-5-carboxamide is sourced from PubChem (CID 5137089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).