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

C22H15Cl3N4O5 — CID 19459720

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

5-[(2-chloro-5-nitrophenoxy)methyl]-N-[1-[(3,4-dichlorophenyl)methyl]pyrazol-4-yl]furan-2-carboxamide (PubChem CID 19459720) has the molecular formula C22H15Cl3N4O5 and a molecular weight of 521.74 g/mol. Its IUPAC name is 5-[(2-chloro-5-nitrophenoxy)methyl]-N-[1-[(3,4-dichlorophenyl)methyl]pyrazol-4-yl]furan-2-carboxamide.

Molecular Properties

• Compound Name: 5-[(2-chloro-5-nitrophenoxy)methyl]-N-[1-[(3,4-dichlorophenyl)methyl]pyrazol-4-yl]furan-2-carboxamide
• PubChem CID: 19459720
• Molecular Formula: C22H15Cl3N4O5
• Molecular Weight: 521.74 g/mol
• Exact Mass: 520.01
• IUPAC Name: 5-[(2-chloro-5-nitrophenoxy)methyl]-N-[1-[(3,4-dichlorophenyl)methyl]pyrazol-4-yl]furan-2-carboxamide
• SMILES: O=C(Nc1cnn(Cc2ccc(Cl)c(Cl)c2)c1)c1ccc(COc2cc([N+](=O)[O-])ccc2Cl)o1
• InChI: InChI=1S/C22H15Cl3N4O5/c23-17-4-1-13(7-19(17)25)10-28-11-14(9-26-28)27-22(30)20-6-3-16(34-20)12-33-21-8-15(29(31)32)2-5-18(21)24/h1-9,11H,10,12H2,(H,27,30)
• InChIKey: SQUHJVKRFAPTEJ-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 5-[(2-chloro-5-nitrophenoxy)methyl]-N-[1-[(3,4-dichlorophenyl)methyl]pyrazol-4-yl]furan-2-carboxamide?

The IUPAC name of 5-[(2-chloro-5-nitrophenoxy)methyl]-N-[1-[(3,4-dichlorophenyl)methyl]pyrazol-4-yl]furan-2-carboxamide (CID 19459720) is 5-[(2-chloro-5-nitrophenoxy)methyl]-N-[1-[(3,4-dichlorophenyl)methyl]pyrazol-4-yl]furan-2-carboxamide.

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

The canonical SMILES for 5-[(2-chloro-5-nitrophenoxy)methyl]-N-[1-[(3,4-dichlorophenyl)methyl]pyrazol-4-yl]furan-2-carboxamide is O=C(Nc1cnn(Cc2ccc(Cl)c(Cl)c2)c1)c1ccc(COc2cc([N+](=O)[O-])ccc2Cl)o1.

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

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

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

5-[(2-chloro-5-nitrophenoxy)methyl]-N-[1-[(3,4-dichlorophenyl)methyl]pyrazol-4-yl]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 5-[(2-chloro-5-nitrophenoxy)methyl]-N-[1-[(3,4-dichlorophenyl)methyl]pyrazol-4-yl]furan-2-carboxamide is sourced from PubChem (CID 19459720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).