N-[3-(4-chloro-3-methylphenoxy)-5-nitrophenyl]-3-(3,4-dichlorophenyl)-1H-pyrazole-5-carboxamide

C23H15Cl3N4O4 — CID 19513624

About N-[3-(4-chloro-3-methylphenoxy)-5-nitrophenyl]-3-(3,4-dichlorophenyl)-1H-pyrazole-5-carboxamide

N-[3-(4-chloro-3-methylphenoxy)-5-nitrophenyl]-3-(3,4-dichlorophenyl)-1H-pyrazole-5-carboxamide (PubChem CID 19513624) has the molecular formula C23H15Cl3N4O4 and a molecular weight of 517.76 g/mol. Its IUPAC name is N-[3-(4-chloro-3-methylphenoxy)-5-nitrophenyl]-3-(3,4-dichlorophenyl)-1H-pyrazole-5-carboxamide.

Molecular Properties

• Compound Name: N-[3-(4-chloro-3-methylphenoxy)-5-nitrophenyl]-3-(3,4-dichlorophenyl)-1H-pyrazole-5-carboxamide
• PubChem CID: 19513624
• Molecular Formula: C23H15Cl3N4O4
• Molecular Weight: 517.76 g/mol
• Exact Mass: 516.02
• IUPAC Name: N-[3-(4-chloro-3-methylphenoxy)-5-nitrophenyl]-3-(3,4-dichlorophenyl)-1H-pyrazole-5-carboxamide
• SMILES: Cc1cc(Oc2cc(NC(=O)c3cc(-c4ccc(Cl)c(Cl)c4)n[nH]3)cc([N+](=O)[O-])c2)ccc1Cl
• InChI: InChI=1S/C23H15Cl3N4O4/c1-12-6-16(3-5-18(12)24)34-17-9-14(8-15(10-17)30(32)33)27-23(31)22-11-21(28-29-22)13-2-4-19(25)20(26)7-13/h2-11H,1H3,(H,27,31)(H,28,29)
• InChIKey: MMSILAOFMNRUKU-UHFFFAOYSA-N
• XLogP: 7.30
• TPSA: 110.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.76
LogP ≤ 5	7.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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-3-methylphenoxy)-5-nitrophenyl]-3-(3,4-dichlorophenyl)-1H-pyrazole-5-carboxamide?

The IUPAC name of N-[3-(4-chloro-3-methylphenoxy)-5-nitrophenyl]-3-(3,4-dichlorophenyl)-1H-pyrazole-5-carboxamide (CID 19513624) is N-[3-(4-chloro-3-methylphenoxy)-5-nitrophenyl]-3-(3,4-dichlorophenyl)-1H-pyrazole-5-carboxamide.

What is the SMILES notation for N-[3-(4-chloro-3-methylphenoxy)-5-nitrophenyl]-3-(3,4-dichlorophenyl)-1H-pyrazole-5-carboxamide?

The canonical SMILES for N-[3-(4-chloro-3-methylphenoxy)-5-nitrophenyl]-3-(3,4-dichlorophenyl)-1H-pyrazole-5-carboxamide is Cc1cc(Oc2cc(NC(=O)c3cc(-c4ccc(Cl)c(Cl)c4)n[nH]3)cc([N+](=O)[O-])c2)ccc1Cl.

What is the InChIKey of N-[3-(4-chloro-3-methylphenoxy)-5-nitrophenyl]-3-(3,4-dichlorophenyl)-1H-pyrazole-5-carboxamide?

The InChIKey is MMSILAOFMNRUKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15Cl3N4O4/c1-12-6-16(3-5-18(12)24)34-17-9-14(8-15(10-17)30(32)33)27-23(31)22-11-21(28-29-22)13-2-4-19(25)20(26)7-13/h2-11H,1H3,(H,27,31)(H,28,29).

What are the key properties of N-[3-(4-chloro-3-methylphenoxy)-5-nitrophenyl]-3-(3,4-dichlorophenyl)-1H-pyrazole-5-carboxamide?

N-[3-(4-chloro-3-methylphenoxy)-5-nitrophenyl]-3-(3,4-dichlorophenyl)-1H-pyrazole-5-carboxamide has a molecular weight of 517.76 g/mol, XLogP of 7.30, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(4-chloro-3-methylphenoxy)-5-nitrophenyl]-3-(3,4-dichlorophenyl)-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 19513624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).