N-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-5-[(2,4,6-trichlorophenoxy)methyl]furan-2-carboxamide

C25H22Cl3N3O3 — CID 19407863

About N-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-5-[(2,4,6-trichlorophenoxy)methyl]furan-2-carboxamide

N-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-5-[(2,4,6-trichlorophenoxy)methyl]furan-2-carboxamide (PubChem CID 19407863) has the molecular formula C25H22Cl3N3O3 and a molecular weight of 518.83 g/mol. Its IUPAC name is N-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-5-[(2,4,6-trichlorophenoxy)methyl]furan-2-carboxamide.

Molecular Properties

• Compound Name: N-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-5-[(2,4,6-trichlorophenoxy)methyl]furan-2-carboxamide
• PubChem CID: 19407863
• Molecular Formula: C25H22Cl3N3O3
• Molecular Weight: 518.83 g/mol
• Exact Mass: 517.07
• IUPAC Name: N-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-5-[(2,4,6-trichlorophenoxy)methyl]furan-2-carboxamide
• SMILES: Cc1ccccc1Cn1nc(C)c(NC(=O)c2ccc(COc3c(Cl)cc(Cl)cc3Cl)o2)c1C
• InChI: InChI=1S/C25H22Cl3N3O3/c1-14-6-4-5-7-17(14)12-31-16(3)23(15(2)30-31)29-25(32)22-9-8-19(34-22)13-33-24-20(27)10-18(26)11-21(24)28/h4-11H,12-13H2,1-3H3,(H,29,32)
• InChIKey: JIWADMABSDYGAT-UHFFFAOYSA-N
• XLogP: 7.24
• TPSA: 69.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.83
LogP ≤ 5	7.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-5-[(2,4,6-trichlorophenoxy)methyl]furan-2-carboxamide?

The IUPAC name of N-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-5-[(2,4,6-trichlorophenoxy)methyl]furan-2-carboxamide (CID 19407863) is N-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-5-[(2,4,6-trichlorophenoxy)methyl]furan-2-carboxamide.

What is the SMILES notation for N-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-5-[(2,4,6-trichlorophenoxy)methyl]furan-2-carboxamide?

The canonical SMILES for N-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-5-[(2,4,6-trichlorophenoxy)methyl]furan-2-carboxamide is Cc1ccccc1Cn1nc(C)c(NC(=O)c2ccc(COc3c(Cl)cc(Cl)cc3Cl)o2)c1C.

What is the InChIKey of N-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-5-[(2,4,6-trichlorophenoxy)methyl]furan-2-carboxamide?

The InChIKey is JIWADMABSDYGAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22Cl3N3O3/c1-14-6-4-5-7-17(14)12-31-16(3)23(15(2)30-31)29-25(32)22-9-8-19(34-22)13-33-24-20(27)10-18(26)11-21(24)28/h4-11H,12-13H2,1-3H3,(H,29,32).

What are the key properties of N-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-5-[(2,4,6-trichlorophenoxy)methyl]furan-2-carboxamide?

N-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-5-[(2,4,6-trichlorophenoxy)methyl]furan-2-carboxamide has a molecular weight of 518.83 g/mol, XLogP of 7.24, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-5-[(2,4,6-trichlorophenoxy)methyl]furan-2-carboxamide is sourced from PubChem (CID 19407863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).