N-[3-(2-methoxyphenoxy)-5-nitrophenyl]-5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxamide

C22H17N5O8 — CID 19460915

About N-[3-(2-methoxyphenoxy)-5-nitrophenyl]-5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxamide

N-[3-(2-methoxyphenoxy)-5-nitrophenyl]-5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxamide (PubChem CID 19460915) has the molecular formula C22H17N5O8 and a molecular weight of 479.41 g/mol. Its IUPAC name is N-[3-(2-methoxyphenoxy)-5-nitrophenyl]-5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxamide.

Molecular Properties

• Compound Name: N-[3-(2-methoxyphenoxy)-5-nitrophenyl]-5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxamide
• PubChem CID: 19460915
• Molecular Formula: C22H17N5O8
• Molecular Weight: 479.41 g/mol
• Exact Mass: 479.11
• IUPAC Name: N-[3-(2-methoxyphenoxy)-5-nitrophenyl]-5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxamide
• SMILES: COc1ccccc1Oc1cc(NC(=O)c2ccc(Cn3cc([N+](=O)[O-])cn3)o2)cc([N+](=O)[O-])c1
• InChI: InChI=1S/C22H17N5O8/c1-33-19-4-2-3-5-20(19)35-18-9-14(8-15(10-18)26(29)30)24-22(28)21-7-6-17(34-21)13-25-12-16(11-23-25)27(31)32/h2-12H,13H2,1H3,(H,24,28)
• InChIKey: RTZQIXSYSHHKQE-UHFFFAOYSA-N
• XLogP: 4.39
• TPSA: 164.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	479.41
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

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-[3-(2-methoxyphenoxy)-5-nitrophenyl]-5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxamide?

The IUPAC name of N-[3-(2-methoxyphenoxy)-5-nitrophenyl]-5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxamide (CID 19460915) is N-[3-(2-methoxyphenoxy)-5-nitrophenyl]-5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxamide.

What is the SMILES notation for N-[3-(2-methoxyphenoxy)-5-nitrophenyl]-5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxamide?

The canonical SMILES for N-[3-(2-methoxyphenoxy)-5-nitrophenyl]-5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxamide is COc1ccccc1Oc1cc(NC(=O)c2ccc(Cn3cc([N+](=O)[O-])cn3)o2)cc([N+](=O)[O-])c1.

What is the InChIKey of N-[3-(2-methoxyphenoxy)-5-nitrophenyl]-5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxamide?

The InChIKey is RTZQIXSYSHHKQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N5O8/c1-33-19-4-2-3-5-20(19)35-18-9-14(8-15(10-18)26(29)30)24-22(28)21-7-6-17(34-21)13-25-12-16(11-23-25)27(31)32/h2-12H,13H2,1H3,(H,24,28).

What are the key properties of N-[3-(2-methoxyphenoxy)-5-nitrophenyl]-5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxamide?

N-[3-(2-methoxyphenoxy)-5-nitrophenyl]-5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxamide has a molecular weight of 479.41 g/mol, XLogP of 4.39, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(2-methoxyphenoxy)-5-nitrophenyl]-5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxamide is sourced from PubChem (CID 19460915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).