N-[3-(4-chloro-3-methylphenoxy)-5-nitrophenyl]-1-[(4-phenylphenoxy)methyl]pyrazole-3-carboxamide

C30H23ClN4O5 — CID 19273457

About N-[3-(4-chloro-3-methylphenoxy)-5-nitrophenyl]-1-[(4-phenylphenoxy)methyl]pyrazole-3-carboxamide

N-[3-(4-chloro-3-methylphenoxy)-5-nitrophenyl]-1-[(4-phenylphenoxy)methyl]pyrazole-3-carboxamide (PubChem CID 19273457) has the molecular formula C30H23ClN4O5 and a molecular weight of 554.99 g/mol. Its IUPAC name is N-[3-(4-chloro-3-methylphenoxy)-5-nitrophenyl]-1-[(4-phenylphenoxy)methyl]pyrazole-3-carboxamide.

Molecular Properties

• Compound Name: N-[3-(4-chloro-3-methylphenoxy)-5-nitrophenyl]-1-[(4-phenylphenoxy)methyl]pyrazole-3-carboxamide
• PubChem CID: 19273457
• Molecular Formula: C30H23ClN4O5
• Molecular Weight: 554.99 g/mol
• Exact Mass: 554.14
• IUPAC Name: N-[3-(4-chloro-3-methylphenoxy)-5-nitrophenyl]-1-[(4-phenylphenoxy)methyl]pyrazole-3-carboxamide
• SMILES: Cc1cc(Oc2cc(NC(=O)c3ccn(COc4ccc(-c5ccccc5)cc4)n3)cc([N+](=O)[O-])c2)ccc1Cl
• InChI: InChI=1S/C30H23ClN4O5/c1-20-15-26(11-12-28(20)31)40-27-17-23(16-24(18-27)35(37)38)32-30(36)29-13-14-34(33-29)19-39-25-9-7-22(8-10-25)21-5-3-2-4-6-21/h2-18H,19H2,1H3,(H,32,36)
• InChIKey: PPSJHOZXPOLKMR-UHFFFAOYSA-N
• XLogP: 7.50
• TPSA: 108.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.99
LogP ≤ 5	7.50
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-[3-(4-chloro-3-methylphenoxy)-5-nitrophenyl]-1-[(4-phenylphenoxy)methyl]pyrazole-3-carboxamide?

The IUPAC name of N-[3-(4-chloro-3-methylphenoxy)-5-nitrophenyl]-1-[(4-phenylphenoxy)methyl]pyrazole-3-carboxamide (CID 19273457) is N-[3-(4-chloro-3-methylphenoxy)-5-nitrophenyl]-1-[(4-phenylphenoxy)methyl]pyrazole-3-carboxamide.

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

The canonical SMILES for N-[3-(4-chloro-3-methylphenoxy)-5-nitrophenyl]-1-[(4-phenylphenoxy)methyl]pyrazole-3-carboxamide is Cc1cc(Oc2cc(NC(=O)c3ccn(COc4ccc(-c5ccccc5)cc4)n3)cc([N+](=O)[O-])c2)ccc1Cl.

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

The InChIKey is PPSJHOZXPOLKMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23ClN4O5/c1-20-15-26(11-12-28(20)31)40-27-17-23(16-24(18-27)35(37)38)32-30(36)29-13-14-34(33-29)19-39-25-9-7-22(8-10-25)21-5-3-2-4-6-21/h2-18H,19H2,1H3,(H,32,36).

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

N-[3-(4-chloro-3-methylphenoxy)-5-nitrophenyl]-1-[(4-phenylphenoxy)methyl]pyrazole-3-carboxamide has a molecular weight of 554.99 g/mol, XLogP of 7.50, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(4-chloro-3-methylphenoxy)-5-nitrophenyl]-1-[(4-phenylphenoxy)methyl]pyrazole-3-carboxamide is sourced from PubChem (CID 19273457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).