N-[3-(4-chloro-3-methylphenoxy)-5-nitrophenyl]-5-methyl-1,3-diphenylpyrazole-4-carboxamide

C30H23ClN4O4 — CID 19473415

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

N-[3-(4-chloro-3-methylphenoxy)-5-nitrophenyl]-5-methyl-1,3-diphenylpyrazole-4-carboxamide (PubChem CID 19473415) has the molecular formula C30H23ClN4O4 and a molecular weight of 538.99 g/mol. Its IUPAC name is N-[3-(4-chloro-3-methylphenoxy)-5-nitrophenyl]-5-methyl-1,3-diphenylpyrazole-4-carboxamide.

Molecular Properties

• Compound Name: N-[3-(4-chloro-3-methylphenoxy)-5-nitrophenyl]-5-methyl-1,3-diphenylpyrazole-4-carboxamide
• PubChem CID: 19473415
• Molecular Formula: C30H23ClN4O4
• Molecular Weight: 538.99 g/mol
• Exact Mass: 538.14
• IUPAC Name: N-[3-(4-chloro-3-methylphenoxy)-5-nitrophenyl]-5-methyl-1,3-diphenylpyrazole-4-carboxamide
• SMILES: Cc1cc(Oc2cc(NC(=O)c3c(-c4ccccc4)nn(-c4ccccc4)c3C)cc([N+](=O)[O-])c2)ccc1Cl
• InChI: InChI=1S/C30H23ClN4O4/c1-19-15-25(13-14-27(19)31)39-26-17-22(16-24(18-26)35(37)38)32-30(36)28-20(2)34(23-11-7-4-8-12-23)33-29(28)21-9-5-3-6-10-21/h3-18H,1-2H3,(H,32,36)
• InChIKey: FUVHBGHLDHMNPM-UHFFFAOYSA-N
• XLogP: 7.76
• TPSA: 99.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.99
LogP ≤ 5	7.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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]-5-methyl-1,3-diphenylpyrazole-4-carboxamide?

The IUPAC name of N-[3-(4-chloro-3-methylphenoxy)-5-nitrophenyl]-5-methyl-1,3-diphenylpyrazole-4-carboxamide (CID 19473415) is N-[3-(4-chloro-3-methylphenoxy)-5-nitrophenyl]-5-methyl-1,3-diphenylpyrazole-4-carboxamide.

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

The canonical SMILES for N-[3-(4-chloro-3-methylphenoxy)-5-nitrophenyl]-5-methyl-1,3-diphenylpyrazole-4-carboxamide is Cc1cc(Oc2cc(NC(=O)c3c(-c4ccccc4)nn(-c4ccccc4)c3C)cc([N+](=O)[O-])c2)ccc1Cl.

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

The InChIKey is FUVHBGHLDHMNPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23ClN4O4/c1-19-15-25(13-14-27(19)31)39-26-17-22(16-24(18-26)35(37)38)32-30(36)28-20(2)34(23-11-7-4-8-12-23)33-29(28)21-9-5-3-6-10-21/h3-18H,1-2H3,(H,32,36).

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

N-[3-(4-chloro-3-methylphenoxy)-5-nitrophenyl]-5-methyl-1,3-diphenylpyrazole-4-carboxamide has a molecular weight of 538.99 g/mol, XLogP of 7.76, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(4-chloro-3-methylphenoxy)-5-nitrophenyl]-5-methyl-1,3-diphenylpyrazole-4-carboxamide is sourced from PubChem (CID 19473415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).