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

C22H14Cl4N4O5 — CID 19459583

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

N-[4-chloro-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-5-[(2-chloro-5-nitrophenoxy)methyl]furan-2-carboxamide (PubChem CID 19459583) has the molecular formula C22H14Cl4N4O5 and a molecular weight of 556.19 g/mol. Its IUPAC name is N-[4-chloro-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-5-[(2-chloro-5-nitrophenoxy)methyl]furan-2-carboxamide.

Molecular Properties

• Compound Name: N-[4-chloro-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-5-[(2-chloro-5-nitrophenoxy)methyl]furan-2-carboxamide
• PubChem CID: 19459583
• Molecular Formula: C22H14Cl4N4O5
• Molecular Weight: 556.19 g/mol
• Exact Mass: 553.97
• IUPAC Name: N-[4-chloro-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-5-[(2-chloro-5-nitrophenoxy)methyl]furan-2-carboxamide
• SMILES: O=C(Nc1nn(Cc2ccc(Cl)c(Cl)c2)cc1Cl)c1ccc(COc2cc([N+](=O)[O-])ccc2Cl)o1
• InChI: InChI=1S/C22H14Cl4N4O5/c23-15-4-1-12(7-17(15)25)9-29-10-18(26)21(28-29)27-22(31)19-6-3-14(35-19)11-34-20-8-13(30(32)33)2-5-16(20)24/h1-8,10H,9,11H2,(H,27,28,31)
• InChIKey: NQHXXDZKRLRYGD-UHFFFAOYSA-N
• XLogP: 6.88
• TPSA: 112.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.19
LogP ≤ 5	6.88
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-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-5-[(2-chloro-5-nitrophenoxy)methyl]furan-2-carboxamide?

The IUPAC name of N-[4-chloro-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-5-[(2-chloro-5-nitrophenoxy)methyl]furan-2-carboxamide (CID 19459583) is N-[4-chloro-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-5-[(2-chloro-5-nitrophenoxy)methyl]furan-2-carboxamide.

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

The canonical SMILES for N-[4-chloro-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-5-[(2-chloro-5-nitrophenoxy)methyl]furan-2-carboxamide is O=C(Nc1nn(Cc2ccc(Cl)c(Cl)c2)cc1Cl)c1ccc(COc2cc([N+](=O)[O-])ccc2Cl)o1.

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

The InChIKey is NQHXXDZKRLRYGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14Cl4N4O5/c23-15-4-1-12(7-17(15)25)9-29-10-18(26)21(28-29)27-22(31)19-6-3-14(35-19)11-34-20-8-13(30(32)33)2-5-16(20)24/h1-8,10H,9,11H2,(H,27,28,31).

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

N-[4-chloro-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-5-[(2-chloro-5-nitrophenoxy)methyl]furan-2-carboxamide has a molecular weight of 556.19 g/mol, XLogP of 6.88, 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-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-5-[(2-chloro-5-nitrophenoxy)methyl]furan-2-carboxamide is sourced from PubChem (CID 19459583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).