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

C29H33N3O3 — CID 19450737

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

5-[(4-tert-butylphenoxy)methyl]-N-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]furan-2-carboxamide (PubChem CID 19450737) has the molecular formula C29H33N3O3 and a molecular weight of 471.60 g/mol. Its IUPAC name is 5-[(4-tert-butylphenoxy)methyl]-N-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]furan-2-carboxamide.

Molecular Properties

• Compound Name: 5-[(4-tert-butylphenoxy)methyl]-N-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]furan-2-carboxamide
• PubChem CID: 19450737
• Molecular Formula: C29H33N3O3
• Molecular Weight: 471.60 g/mol
• Exact Mass: 471.25
• IUPAC Name: 5-[(4-tert-butylphenoxy)methyl]-N-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]furan-2-carboxamide
• SMILES: Cc1ccccc1Cn1nc(C)c(NC(=O)c2ccc(COc3ccc(C(C)(C)C)cc3)o2)c1C
• InChI: InChI=1S/C29H33N3O3/c1-19-9-7-8-10-22(19)17-32-21(3)27(20(2)31-32)30-28(33)26-16-15-25(35-26)18-34-24-13-11-23(12-14-24)29(4,5)6/h7-16H,17-18H2,1-6H3,(H,30,33)
• InChIKey: XBYRFDMKOKPDTP-UHFFFAOYSA-N
• XLogP: 6.58
• TPSA: 69.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	471.60
LogP ≤ 5	6.58
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-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]furan-2-carboxamide?

The IUPAC name of 5-[(4-tert-butylphenoxy)methyl]-N-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]furan-2-carboxamide (CID 19450737) is 5-[(4-tert-butylphenoxy)methyl]-N-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]furan-2-carboxamide.

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

The canonical SMILES for 5-[(4-tert-butylphenoxy)methyl]-N-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]furan-2-carboxamide is Cc1ccccc1Cn1nc(C)c(NC(=O)c2ccc(COc3ccc(C(C)(C)C)cc3)o2)c1C.

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

The InChIKey is XBYRFDMKOKPDTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N3O3/c1-19-9-7-8-10-22(19)17-32-21(3)27(20(2)31-32)30-28(33)26-16-15-25(35-26)18-34-24-13-11-23(12-14-24)29(4,5)6/h7-16H,17-18H2,1-6H3,(H,30,33).

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

5-[(4-tert-butylphenoxy)methyl]-N-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]furan-2-carboxamide has a molecular weight of 471.60 g/mol, XLogP of 6.58, 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-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]furan-2-carboxamide is sourced from PubChem (CID 19450737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).