N-[4-chloro-1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-5-[(2-prop-2-enylphenoxy)methyl]furan-2-carboxamide

C25H20Cl3N3O3 — CID 19405273

About N-[4-chloro-1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-5-[(2-prop-2-enylphenoxy)methyl]furan-2-carboxamide

N-[4-chloro-1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-5-[(2-prop-2-enylphenoxy)methyl]furan-2-carboxamide (PubChem CID 19405273) has the molecular formula C25H20Cl3N3O3 and a molecular weight of 516.81 g/mol. Its IUPAC name is N-[4-chloro-1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-5-[(2-prop-2-enylphenoxy)methyl]furan-2-carboxamide.

Molecular Properties

• Compound Name: N-[4-chloro-1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-5-[(2-prop-2-enylphenoxy)methyl]furan-2-carboxamide
• PubChem CID: 19405273
• Molecular Formula: C25H20Cl3N3O3
• Molecular Weight: 516.81 g/mol
• Exact Mass: 515.06
• IUPAC Name: N-[4-chloro-1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-5-[(2-prop-2-enylphenoxy)methyl]furan-2-carboxamide
• SMILES: C=CCc1ccccc1OCc1ccc(C(=O)Nc2nn(Cc3c(Cl)cccc3Cl)cc2Cl)o1
• InChI: InChI=1S/C25H20Cl3N3O3/c1-2-6-16-7-3-4-10-22(16)33-15-17-11-12-23(34-17)25(32)29-24-21(28)14-31(30-24)13-18-19(26)8-5-9-20(18)27/h2-5,7-12,14H,1,6,13,15H2,(H,29,30,32)
• InChIKey: AXABBGGIBHQXII-UHFFFAOYSA-N
• XLogP: 7.04
• TPSA: 69.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.81
LogP ≤ 5	7.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-5-[(2-prop-2-enylphenoxy)methyl]furan-2-carboxamide?

The IUPAC name of N-[4-chloro-1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-5-[(2-prop-2-enylphenoxy)methyl]furan-2-carboxamide (CID 19405273) is N-[4-chloro-1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-5-[(2-prop-2-enylphenoxy)methyl]furan-2-carboxamide.

What is the SMILES notation for N-[4-chloro-1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-5-[(2-prop-2-enylphenoxy)methyl]furan-2-carboxamide?

The canonical SMILES for N-[4-chloro-1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-5-[(2-prop-2-enylphenoxy)methyl]furan-2-carboxamide is C=CCc1ccccc1OCc1ccc(C(=O)Nc2nn(Cc3c(Cl)cccc3Cl)cc2Cl)o1.

What is the InChIKey of N-[4-chloro-1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-5-[(2-prop-2-enylphenoxy)methyl]furan-2-carboxamide?

The InChIKey is AXABBGGIBHQXII-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20Cl3N3O3/c1-2-6-16-7-3-4-10-22(16)33-15-17-11-12-23(34-17)25(32)29-24-21(28)14-31(30-24)13-18-19(26)8-5-9-20(18)27/h2-5,7-12,14H,1,6,13,15H2,(H,29,30,32).

What are the key properties of N-[4-chloro-1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-5-[(2-prop-2-enylphenoxy)methyl]furan-2-carboxamide?

N-[4-chloro-1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-5-[(2-prop-2-enylphenoxy)methyl]furan-2-carboxamide has a molecular weight of 516.81 g/mol, XLogP of 7.04, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-chloro-1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-5-[(2-prop-2-enylphenoxy)methyl]furan-2-carboxamide is sourced from PubChem (CID 19405273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).