1,3-dimethyl-5-(5-methyl-2-nitrophenoxy)pyrazole-4-carbonitrile

C₁₃H₁₂N₄O₃ — CID 63750664

About 1,3-dimethyl-5-(5-methyl-2-nitrophenoxy)pyrazole-4-carbonitrile

1,3-dimethyl-5-(5-methyl-2-nitrophenoxy)pyrazole-4-carbonitrile (PubChem CID 63750664) has the molecular formula C₁₃H₁₂N₄O₃ and a molecular weight of 272.26 g/mol. Its IUPAC name is 1,3-dimethyl-5-(5-methyl-2-nitrophenoxy)pyrazole-4-carbonitrile.

Molecular Properties

• Compound Name: 1,3-dimethyl-5-(5-methyl-2-nitrophenoxy)pyrazole-4-carbonitrile
• PubChem CID: 63750664
• Molecular Formula: C₁₃H₁₂N₄O₃
• Molecular Weight: 272.26 g/mol
• Exact Mass: 272.09
• IUPAC Name: 1,3-dimethyl-5-(5-methyl-2-nitrophenoxy)pyrazole-4-carbonitrile
• SMILES: Cc1ccc([N+](=O)[O-])c(Oc2c(C#N)c(C)nn2C)c1
• InChI: InChI=1S/C13H12N4O3/c1-8-4-5-11(17(18)19)12(6-8)20-13-10(7-14)9(2)15-16(13)3/h4-6H,1-3H3
• InChIKey: ZHBBBOPQWLKZJN-UHFFFAOYSA-N
• XLogP: 2.61
• TPSA: 93.98 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 20
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	272.26
LogP ≤ 5	2.61
H-Bond Donors ≤ 5	0
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 1,3-dimethyl-5-(5-methyl-2-nitrophenoxy)pyrazole-4-carbonitrile?

The IUPAC name of 1,3-dimethyl-5-(5-methyl-2-nitrophenoxy)pyrazole-4-carbonitrile (CID 63750664) is 1,3-dimethyl-5-(5-methyl-2-nitrophenoxy)pyrazole-4-carbonitrile.

What is the SMILES notation for 1,3-dimethyl-5-(5-methyl-2-nitrophenoxy)pyrazole-4-carbonitrile?

The canonical SMILES for 1,3-dimethyl-5-(5-methyl-2-nitrophenoxy)pyrazole-4-carbonitrile is Cc1ccc([N+](=O)[O-])c(Oc2c(C#N)c(C)nn2C)c1.

What is the InChIKey of 1,3-dimethyl-5-(5-methyl-2-nitrophenoxy)pyrazole-4-carbonitrile?

The InChIKey is ZHBBBOPQWLKZJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4O3/c1-8-4-5-11(17(18)19)12(6-8)20-13-10(7-14)9(2)15-16(13)3/h4-6H,1-3H3.

What are the key properties of 1,3-dimethyl-5-(5-methyl-2-nitrophenoxy)pyrazole-4-carbonitrile?

1,3-dimethyl-5-(5-methyl-2-nitrophenoxy)pyrazole-4-carbonitrile has a molecular weight of 272.26 g/mol, XLogP of 2.61, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1,3-dimethyl-5-(5-methyl-2-nitrophenoxy)pyrazole-4-carbonitrile is sourced from PubChem (CID 63750664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 63750664 — identifiers, structure, computed properties (public domain)

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