5-chloro-3-[4-[(3-ethyl-2-nitrophenyl)methoxy]-3-methylphenyl]-1,4-dimethylpyrazole

C21H22ClN3O3 — CID 129040541

About 5-chloro-3-[4-[(3-ethyl-2-nitrophenyl)methoxy]-3-methylphenyl]-1,4-dimethylpyrazole

5-chloro-3-[4-[(3-ethyl-2-nitrophenyl)methoxy]-3-methylphenyl]-1,4-dimethylpyrazole (PubChem CID 129040541) has the molecular formula C21H22ClN3O3 and a molecular weight of 399.88 g/mol. Its IUPAC name is 5-chloro-3-[4-[(3-ethyl-2-nitrophenyl)methoxy]-3-methylphenyl]-1,4-dimethylpyrazole.

Molecular Properties

• Compound Name: 5-chloro-3-[4-[(3-ethyl-2-nitrophenyl)methoxy]-3-methylphenyl]-1,4-dimethylpyrazole
• PubChem CID: 129040541
• Molecular Formula: C21H22ClN3O3
• Molecular Weight: 399.88 g/mol
• Exact Mass: 399.13
• IUPAC Name: 5-chloro-3-[4-[(3-ethyl-2-nitrophenyl)methoxy]-3-methylphenyl]-1,4-dimethylpyrazole
• SMILES: CCc1cccc(COc2ccc(-c3nn(C)c(Cl)c3C)cc2C)c1[N+](=O)[O-]
• InChI: InChI=1S/C21H22ClN3O3/c1-5-15-7-6-8-17(20(15)25(26)27)12-28-18-10-9-16(11-13(18)2)19-14(3)21(22)24(4)23-19/h6-11H,5,12H2,1-4H3
• InChIKey: TTZHEUVFVOCKAA-UHFFFAOYSA-N
• XLogP: 5.41
• TPSA: 70.19 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	399.88
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	0
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 5-chloro-3-[4-[(3-ethyl-2-nitrophenyl)methoxy]-3-methylphenyl]-1,4-dimethylpyrazole?

The IUPAC name of 5-chloro-3-[4-[(3-ethyl-2-nitrophenyl)methoxy]-3-methylphenyl]-1,4-dimethylpyrazole (CID 129040541) is 5-chloro-3-[4-[(3-ethyl-2-nitrophenyl)methoxy]-3-methylphenyl]-1,4-dimethylpyrazole.

What is the SMILES notation for 5-chloro-3-[4-[(3-ethyl-2-nitrophenyl)methoxy]-3-methylphenyl]-1,4-dimethylpyrazole?

The canonical SMILES for 5-chloro-3-[4-[(3-ethyl-2-nitrophenyl)methoxy]-3-methylphenyl]-1,4-dimethylpyrazole is CCc1cccc(COc2ccc(-c3nn(C)c(Cl)c3C)cc2C)c1[N+](=O)[O-].

What is the InChIKey of 5-chloro-3-[4-[(3-ethyl-2-nitrophenyl)methoxy]-3-methylphenyl]-1,4-dimethylpyrazole?

The InChIKey is TTZHEUVFVOCKAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN3O3/c1-5-15-7-6-8-17(20(15)25(26)27)12-28-18-10-9-16(11-13(18)2)19-14(3)21(22)24(4)23-19/h6-11H,5,12H2,1-4H3.

What are the key properties of 5-chloro-3-[4-[(3-ethyl-2-nitrophenyl)methoxy]-3-methylphenyl]-1,4-dimethylpyrazole?

5-chloro-3-[4-[(3-ethyl-2-nitrophenyl)methoxy]-3-methylphenyl]-1,4-dimethylpyrazole has a molecular weight of 399.88 g/mol, XLogP of 5.41, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-3-[4-[(3-ethyl-2-nitrophenyl)methoxy]-3-methylphenyl]-1,4-dimethylpyrazole is sourced from PubChem (CID 129040541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).