4-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-[3-(4-methylphenoxy)-5-nitrophenyl]butanamide

C21H20ClN5O6 — CID 12004986

About 4-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-[3-(4-methylphenoxy)-5-nitrophenyl]butanamide

4-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-[3-(4-methylphenoxy)-5-nitrophenyl]butanamide (PubChem CID 12004986) has the molecular formula C21H20ClN5O6 and a molecular weight of 473.87 g/mol. Its IUPAC name is 4-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-[3-(4-methylphenoxy)-5-nitrophenyl]butanamide.

Molecular Properties

• Compound Name: 4-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-[3-(4-methylphenoxy)-5-nitrophenyl]butanamide
• PubChem CID: 12004986
• Molecular Formula: C21H20ClN5O6
• Molecular Weight: 473.87 g/mol
• Exact Mass: 473.11
• IUPAC Name: 4-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-[3-(4-methylphenoxy)-5-nitrophenyl]butanamide
• SMILES: Cc1ccc(Oc2cc(NC(=O)CCCn3nc([N+](=O)[O-])c(Cl)c3C)cc([N+](=O)[O-])c2)cc1
• InChI: InChI=1S/C21H20ClN5O6/c1-13-5-7-17(8-6-13)33-18-11-15(10-16(12-18)26(29)30)23-19(28)4-3-9-25-14(2)20(22)21(24-25)27(31)32/h5-8,10-12H,3-4,9H2,1-2H3,(H,23,28)
• InChIKey: ULRUVDSCAVVGFC-UHFFFAOYSA-N
• XLogP: 5.18
• TPSA: 142.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	473.87
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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 4-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-[3-(4-methylphenoxy)-5-nitrophenyl]butanamide?

The IUPAC name of 4-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-[3-(4-methylphenoxy)-5-nitrophenyl]butanamide (CID 12004986) is 4-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-[3-(4-methylphenoxy)-5-nitrophenyl]butanamide.

What is the SMILES notation for 4-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-[3-(4-methylphenoxy)-5-nitrophenyl]butanamide?

The canonical SMILES for 4-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-[3-(4-methylphenoxy)-5-nitrophenyl]butanamide is Cc1ccc(Oc2cc(NC(=O)CCCn3nc([N+](=O)[O-])c(Cl)c3C)cc([N+](=O)[O-])c2)cc1.

What is the InChIKey of 4-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-[3-(4-methylphenoxy)-5-nitrophenyl]butanamide?

The InChIKey is ULRUVDSCAVVGFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN5O6/c1-13-5-7-17(8-6-13)33-18-11-15(10-16(12-18)26(29)30)23-19(28)4-3-9-25-14(2)20(22)21(24-25)27(31)32/h5-8,10-12H,3-4,9H2,1-2H3,(H,23,28).

What are the key properties of 4-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-[3-(4-methylphenoxy)-5-nitrophenyl]butanamide?

4-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-[3-(4-methylphenoxy)-5-nitrophenyl]butanamide has a molecular weight of 473.87 g/mol, XLogP of 5.18, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-[3-(4-methylphenoxy)-5-nitrophenyl]butanamide is sourced from PubChem (CID 12004986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).