5-[(4-tert-butylphenoxy)methyl]-N-[1-[(3-methylphenyl)methyl]pyrazol-3-yl]furan-2-carboxamide

C27H29N3O3 — CID 19452491

About 5-[(4-tert-butylphenoxy)methyl]-N-[1-[(3-methylphenyl)methyl]pyrazol-3-yl]furan-2-carboxamide

5-[(4-tert-butylphenoxy)methyl]-N-[1-[(3-methylphenyl)methyl]pyrazol-3-yl]furan-2-carboxamide (PubChem CID 19452491) has the molecular formula C27H29N3O3 and a molecular weight of 443.55 g/mol. Its IUPAC name is 5-[(4-tert-butylphenoxy)methyl]-N-[1-[(3-methylphenyl)methyl]pyrazol-3-yl]furan-2-carboxamide.

Molecular Properties

• Compound Name: 5-[(4-tert-butylphenoxy)methyl]-N-[1-[(3-methylphenyl)methyl]pyrazol-3-yl]furan-2-carboxamide
• PubChem CID: 19452491
• Molecular Formula: C27H29N3O3
• Molecular Weight: 443.55 g/mol
• Exact Mass: 443.22
• IUPAC Name: 5-[(4-tert-butylphenoxy)methyl]-N-[1-[(3-methylphenyl)methyl]pyrazol-3-yl]furan-2-carboxamide
• SMILES: Cc1cccc(Cn2ccc(NC(=O)c3ccc(COc4ccc(C(C)(C)C)cc4)o3)n2)c1
• InChI: InChI=1S/C27H29N3O3/c1-19-6-5-7-20(16-19)17-30-15-14-25(29-30)28-26(31)24-13-12-23(33-24)18-32-22-10-8-21(9-11-22)27(2,3)4/h5-16H,17-18H2,1-4H3,(H,28,29,31)
• InChIKey: XFFAIHRLJLWITF-UHFFFAOYSA-N
• XLogP: 5.96
• TPSA: 69.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	443.55
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5-[(4-tert-butylphenoxy)methyl]-N-[1-[(3-methylphenyl)methyl]pyrazol-3-yl]furan-2-carboxamide?

The IUPAC name of 5-[(4-tert-butylphenoxy)methyl]-N-[1-[(3-methylphenyl)methyl]pyrazol-3-yl]furan-2-carboxamide (CID 19452491) is 5-[(4-tert-butylphenoxy)methyl]-N-[1-[(3-methylphenyl)methyl]pyrazol-3-yl]furan-2-carboxamide.

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

The canonical SMILES for 5-[(4-tert-butylphenoxy)methyl]-N-[1-[(3-methylphenyl)methyl]pyrazol-3-yl]furan-2-carboxamide is Cc1cccc(Cn2ccc(NC(=O)c3ccc(COc4ccc(C(C)(C)C)cc4)o3)n2)c1.

What is the InChIKey of 5-[(4-tert-butylphenoxy)methyl]-N-[1-[(3-methylphenyl)methyl]pyrazol-3-yl]furan-2-carboxamide?

The InChIKey is XFFAIHRLJLWITF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O3/c1-19-6-5-7-20(16-19)17-30-15-14-25(29-30)28-26(31)24-13-12-23(33-24)18-32-22-10-8-21(9-11-22)27(2,3)4/h5-16H,17-18H2,1-4H3,(H,28,29,31).

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

5-[(4-tert-butylphenoxy)methyl]-N-[1-[(3-methylphenyl)methyl]pyrazol-3-yl]furan-2-carboxamide has a molecular weight of 443.55 g/mol, XLogP of 5.96, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(4-tert-butylphenoxy)methyl]-N-[1-[(3-methylphenyl)methyl]pyrazol-3-yl]furan-2-carboxamide is sourced from PubChem (CID 19452491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).