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

C22H15Cl3N4O5 — CID 19405211

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

N-[4-chloro-1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-5-[(2-nitrophenoxy)methyl]furan-2-carboxamide (PubChem CID 19405211) has the molecular formula C22H15Cl3N4O5 and a molecular weight of 521.74 g/mol. Its IUPAC name is N-[4-chloro-1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-5-[(2-nitrophenoxy)methyl]furan-2-carboxamide.

Molecular Properties

• Compound Name: N-[4-chloro-1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-5-[(2-nitrophenoxy)methyl]furan-2-carboxamide
• PubChem CID: 19405211
• Molecular Formula: C22H15Cl3N4O5
• Molecular Weight: 521.74 g/mol
• Exact Mass: 520.01
• IUPAC Name: N-[4-chloro-1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-5-[(2-nitrophenoxy)methyl]furan-2-carboxamide
• SMILES: O=C(Nc1nn(Cc2c(Cl)cccc2Cl)cc1Cl)c1ccc(COc2ccccc2[N+](=O)[O-])o1
• InChI: InChI=1S/C22H15Cl3N4O5/c23-15-4-3-5-16(24)14(15)10-28-11-17(25)21(27-28)26-22(30)20-9-8-13(34-20)12-33-19-7-2-1-6-18(19)29(31)32/h1-9,11H,10,12H2,(H,26,27,30)
• InChIKey: MSFDLKOBVVIBCS-UHFFFAOYSA-N
• XLogP: 6.22
• TPSA: 112.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.74
LogP ≤ 5	6.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', '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-nitrophenoxy)methyl]furan-2-carboxamide?

The IUPAC name of N-[4-chloro-1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-5-[(2-nitrophenoxy)methyl]furan-2-carboxamide (CID 19405211) is N-[4-chloro-1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-5-[(2-nitrophenoxy)methyl]furan-2-carboxamide.

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

The canonical SMILES for N-[4-chloro-1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-5-[(2-nitrophenoxy)methyl]furan-2-carboxamide is O=C(Nc1nn(Cc2c(Cl)cccc2Cl)cc1Cl)c1ccc(COc2ccccc2[N+](=O)[O-])o1.

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

The InChIKey is MSFDLKOBVVIBCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15Cl3N4O5/c23-15-4-3-5-16(24)14(15)10-28-11-17(25)21(27-28)26-22(30)20-9-8-13(34-20)12-33-19-7-2-1-6-18(19)29(31)32/h1-9,11H,10,12H2,(H,26,27,30).

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

N-[4-chloro-1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-5-[(2-nitrophenoxy)methyl]furan-2-carboxamide has a molecular weight of 521.74 g/mol, XLogP of 6.22, 8 rotatable bonds, 1 hydrogen bond donors, and 7 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-nitrophenoxy)methyl]furan-2-carboxamide is sourced from PubChem (CID 19405211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).