N-[3-(4-chloro-2-methylphenoxy)-5-nitrophenyl]-1-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]pyrazole-3-carboxamide

C23H20ClN7O6 — CID 19265031

About N-[3-(4-chloro-2-methylphenoxy)-5-nitrophenyl]-1-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]pyrazole-3-carboxamide

N-[3-(4-chloro-2-methylphenoxy)-5-nitrophenyl]-1-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]pyrazole-3-carboxamide (PubChem CID 19265031) has the molecular formula C23H20ClN7O6 and a molecular weight of 525.91 g/mol. Its IUPAC name is N-[3-(4-chloro-2-methylphenoxy)-5-nitrophenyl]-1-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]pyrazole-3-carboxamide.

Molecular Properties

• Compound Name: N-[3-(4-chloro-2-methylphenoxy)-5-nitrophenyl]-1-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]pyrazole-3-carboxamide
• PubChem CID: 19265031
• Molecular Formula: C23H20ClN7O6
• Molecular Weight: 525.91 g/mol
• Exact Mass: 525.12
• IUPAC Name: N-[3-(4-chloro-2-methylphenoxy)-5-nitrophenyl]-1-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]pyrazole-3-carboxamide
• SMILES: Cc1cc(Cl)ccc1Oc1cc(NC(=O)c2ccn(Cn3nc(C)c([N+](=O)[O-])c3C)n2)cc([N+](=O)[O-])c1
• InChI: InChI=1S/C23H20ClN7O6/c1-13-8-16(24)4-5-21(13)37-19-10-17(9-18(11-19)30(33)34)25-23(32)20-6-7-28(27-20)12-29-15(3)22(31(35)36)14(2)26-29/h4-11H,12H2,1-3H3,(H,25,32)
• InChIKey: UTKVIWJVUIDSBW-UHFFFAOYSA-N
• XLogP: 5.03
• TPSA: 160.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.91
LogP ≤ 5	5.03
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-(4-chloro-2-methylphenoxy)-5-nitrophenyl]-1-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]pyrazole-3-carboxamide?

The IUPAC name of N-[3-(4-chloro-2-methylphenoxy)-5-nitrophenyl]-1-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]pyrazole-3-carboxamide (CID 19265031) is N-[3-(4-chloro-2-methylphenoxy)-5-nitrophenyl]-1-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]pyrazole-3-carboxamide.

What is the SMILES notation for N-[3-(4-chloro-2-methylphenoxy)-5-nitrophenyl]-1-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]pyrazole-3-carboxamide?

The canonical SMILES for N-[3-(4-chloro-2-methylphenoxy)-5-nitrophenyl]-1-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]pyrazole-3-carboxamide is Cc1cc(Cl)ccc1Oc1cc(NC(=O)c2ccn(Cn3nc(C)c([N+](=O)[O-])c3C)n2)cc([N+](=O)[O-])c1.

What is the InChIKey of N-[3-(4-chloro-2-methylphenoxy)-5-nitrophenyl]-1-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]pyrazole-3-carboxamide?

The InChIKey is UTKVIWJVUIDSBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClN7O6/c1-13-8-16(24)4-5-21(13)37-19-10-17(9-18(11-19)30(33)34)25-23(32)20-6-7-28(27-20)12-29-15(3)22(31(35)36)14(2)26-29/h4-11H,12H2,1-3H3,(H,25,32).

What are the key properties of N-[3-(4-chloro-2-methylphenoxy)-5-nitrophenyl]-1-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]pyrazole-3-carboxamide?

N-[3-(4-chloro-2-methylphenoxy)-5-nitrophenyl]-1-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]pyrazole-3-carboxamide has a molecular weight of 525.91 g/mol, XLogP of 5.03, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(4-chloro-2-methylphenoxy)-5-nitrophenyl]-1-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]pyrazole-3-carboxamide is sourced from PubChem (CID 19265031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).