Methyl 5-amino-2-(1-cyclopropylpyrazol-4-yl)benzoate

C₁₄H₁₅N₃O₂ — CID 162426999

About Methyl 5-amino-2-(1-cyclopropylpyrazol-4-yl)benzoate

Methyl 5-amino-2-(1-cyclopropylpyrazol-4-yl)benzoate (PubChem CID 162426999) has the molecular formula C₁₄H₁₅N₃O₂ and a molecular weight of 257.29 g/mol. Its IUPAC name is methyl 5-amino-2-(1-cyclopropylpyrazol-4-yl)benzoate.

Molecular Properties

• Compound Name: Methyl 5-amino-2-(1-cyclopropylpyrazol-4-yl)benzoate
• PubChem CID: 162426999
• Molecular Formula: C₁₄H₁₅N₃O₂
• Molecular Weight: 257.29 g/mol
• Exact Mass: 257.12
• IUPAC Name: methyl 5-amino-2-(1-cyclopropylpyrazol-4-yl)benzoate
• SMILES: COC(=O)c1cc(N)ccc1-c1cnn(C2CC2)c1
• InChI: InChI=1S/C14H15N3O2/c1-19-14(18)13-6-10(15)2-5-12(13)9-7-16-17(8-9)11-3-4-11/h2,5-8,11H,3-4,15H2,1H3
• InChIKey: ILHYNRBTJGJUCX-UHFFFAOYSA-N
• XLogP: 2.25
• TPSA: 70.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 19
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	257.29
LogP ≤ 5	2.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Methyl 5-amino-2-(1-cyclopropylpyrazol-4-yl)benzoate?

The IUPAC name of Methyl 5-amino-2-(1-cyclopropylpyrazol-4-yl)benzoate (CID 162426999) is methyl 5-amino-2-(1-cyclopropylpyrazol-4-yl)benzoate.

What is the SMILES notation for Methyl 5-amino-2-(1-cyclopropylpyrazol-4-yl)benzoate?

The canonical SMILES for Methyl 5-amino-2-(1-cyclopropylpyrazol-4-yl)benzoate is COC(=O)c1cc(N)ccc1-c1cnn(C2CC2)c1.

What is the InChIKey of Methyl 5-amino-2-(1-cyclopropylpyrazol-4-yl)benzoate?

The InChIKey is ILHYNRBTJGJUCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O2/c1-19-14(18)13-6-10(15)2-5-12(13)9-7-16-17(8-9)11-3-4-11/h2,5-8,11H,3-4,15H2,1H3.

What are the key properties of Methyl 5-amino-2-(1-cyclopropylpyrazol-4-yl)benzoate?

Methyl 5-amino-2-(1-cyclopropylpyrazol-4-yl)benzoate has a molecular weight of 257.29 g/mol, XLogP of 2.25, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for Methyl 5-amino-2-(1-cyclopropylpyrazol-4-yl)benzoate is sourced from PubChem (CID 162426999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 162426999 — identifiers, structure, computed properties (public domain)

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