5-[(4-chloro-5-methyl-2-propan-2-ylphenoxy)methyl]-N-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]furan-2-carboxamide

C29H32ClN3O3 — CID 19337948

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

5-[(4-chloro-5-methyl-2-propan-2-ylphenoxy)methyl]-N-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]furan-2-carboxamide (PubChem CID 19337948) has the molecular formula C29H32ClN3O3 and a molecular weight of 506.05 g/mol. Its IUPAC name is 5-[(4-chloro-5-methyl-2-propan-2-ylphenoxy)methyl]-N-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]furan-2-carboxamide.

Molecular Properties

• Compound Name: 5-[(4-chloro-5-methyl-2-propan-2-ylphenoxy)methyl]-N-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]furan-2-carboxamide
• PubChem CID: 19337948
• Molecular Formula: C29H32ClN3O3
• Molecular Weight: 506.05 g/mol
• Exact Mass: 505.21
• IUPAC Name: 5-[(4-chloro-5-methyl-2-propan-2-ylphenoxy)methyl]-N-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]furan-2-carboxamide
• SMILES: Cc1ccc(Cn2nc(C)c(NC(=O)c3ccc(COc4cc(C)c(Cl)cc4C(C)C)o3)c2C)cc1
• InChI: InChI=1S/C29H32ClN3O3/c1-17(2)24-14-25(30)19(4)13-27(24)35-16-23-11-12-26(36-23)29(34)31-28-20(5)32-33(21(28)6)15-22-9-7-18(3)8-10-22/h7-14,17H,15-16H2,1-6H3,(H,31,34)
• InChIKey: BGDLTSGWEXOCIO-UHFFFAOYSA-N
• XLogP: 7.37
• TPSA: 69.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.05
LogP ≤ 5	7.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5-[(4-chloro-5-methyl-2-propan-2-ylphenoxy)methyl]-N-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]furan-2-carboxamide?

The IUPAC name of 5-[(4-chloro-5-methyl-2-propan-2-ylphenoxy)methyl]-N-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]furan-2-carboxamide (CID 19337948) is 5-[(4-chloro-5-methyl-2-propan-2-ylphenoxy)methyl]-N-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]furan-2-carboxamide.

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

The canonical SMILES for 5-[(4-chloro-5-methyl-2-propan-2-ylphenoxy)methyl]-N-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]furan-2-carboxamide is Cc1ccc(Cn2nc(C)c(NC(=O)c3ccc(COc4cc(C)c(Cl)cc4C(C)C)o3)c2C)cc1.

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

The InChIKey is BGDLTSGWEXOCIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32ClN3O3/c1-17(2)24-14-25(30)19(4)13-27(24)35-16-23-11-12-26(36-23)29(34)31-28-20(5)32-33(21(28)6)15-22-9-7-18(3)8-10-22/h7-14,17H,15-16H2,1-6H3,(H,31,34).

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

5-[(4-chloro-5-methyl-2-propan-2-ylphenoxy)methyl]-N-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]furan-2-carboxamide has a molecular weight of 506.05 g/mol, XLogP of 7.37, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(4-chloro-5-methyl-2-propan-2-ylphenoxy)methyl]-N-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]furan-2-carboxamide is sourced from PubChem (CID 19337948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).