N-[1-[(3-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-5-[(4-methyl-2-nitrophenoxy)methyl]furan-2-carboxamide

C24H21ClN4O5 — CID 19411455

About N-[1-[(3-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-5-[(4-methyl-2-nitrophenoxy)methyl]furan-2-carboxamide

N-[1-[(3-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-5-[(4-methyl-2-nitrophenoxy)methyl]furan-2-carboxamide (PubChem CID 19411455) has the molecular formula C24H21ClN4O5 and a molecular weight of 480.91 g/mol. Its IUPAC name is N-[1-[(3-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-5-[(4-methyl-2-nitrophenoxy)methyl]furan-2-carboxamide.

Molecular Properties

• Compound Name: N-[1-[(3-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-5-[(4-methyl-2-nitrophenoxy)methyl]furan-2-carboxamide
• PubChem CID: 19411455
• Molecular Formula: C24H21ClN4O5
• Molecular Weight: 480.91 g/mol
• Exact Mass: 480.12
• IUPAC Name: N-[1-[(3-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-5-[(4-methyl-2-nitrophenoxy)methyl]furan-2-carboxamide
• SMILES: Cc1ccc(OCc2ccc(C(=O)Nc3cc(C)n(Cc4cccc(Cl)c4)n3)o2)c([N+](=O)[O-])c1
• InChI: InChI=1S/C24H21ClN4O5/c1-15-6-8-21(20(10-15)29(31)32)33-14-19-7-9-22(34-19)24(30)26-23-11-16(2)28(27-23)13-17-4-3-5-18(25)12-17/h3-12H,13-14H2,1-2H3,(H,26,27,30)
• InChIKey: GRXZSNZIPNVYAM-UHFFFAOYSA-N
• XLogP: 5.53
• TPSA: 112.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	480.91
LogP ≤ 5	5.53
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-[1-[(3-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-5-[(4-methyl-2-nitrophenoxy)methyl]furan-2-carboxamide?

The IUPAC name of N-[1-[(3-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-5-[(4-methyl-2-nitrophenoxy)methyl]furan-2-carboxamide (CID 19411455) is N-[1-[(3-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-5-[(4-methyl-2-nitrophenoxy)methyl]furan-2-carboxamide.

What is the SMILES notation for N-[1-[(3-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-5-[(4-methyl-2-nitrophenoxy)methyl]furan-2-carboxamide?

The canonical SMILES for N-[1-[(3-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-5-[(4-methyl-2-nitrophenoxy)methyl]furan-2-carboxamide is Cc1ccc(OCc2ccc(C(=O)Nc3cc(C)n(Cc4cccc(Cl)c4)n3)o2)c([N+](=O)[O-])c1.

What is the InChIKey of N-[1-[(3-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-5-[(4-methyl-2-nitrophenoxy)methyl]furan-2-carboxamide?

The InChIKey is GRXZSNZIPNVYAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClN4O5/c1-15-6-8-21(20(10-15)29(31)32)33-14-19-7-9-22(34-19)24(30)26-23-11-16(2)28(27-23)13-17-4-3-5-18(25)12-17/h3-12H,13-14H2,1-2H3,(H,26,27,30).

What are the key properties of N-[1-[(3-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-5-[(4-methyl-2-nitrophenoxy)methyl]furan-2-carboxamide?

N-[1-[(3-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-5-[(4-methyl-2-nitrophenoxy)methyl]furan-2-carboxamide has a molecular weight of 480.91 g/mol, XLogP of 5.53, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[(3-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-5-[(4-methyl-2-nitrophenoxy)methyl]furan-2-carboxamide is sourced from PubChem (CID 19411455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).