Phenyl 3-amino-1-propan-2-ylpyrazole-5-carboxylate

C₁₃H₁₅N₃O₂ — CID 117218497

About Phenyl 3-amino-1-propan-2-ylpyrazole-5-carboxylate

Phenyl 3-amino-1-propan-2-ylpyrazole-5-carboxylate (PubChem CID 117218497) has the molecular formula C₁₃H₁₅N₃O₂ and a molecular weight of 245.28 g/mol. Its IUPAC name is phenyl 3-amino-1-propan-2-ylpyrazole-5-carboxylate.

Molecular Properties

• Compound Name: Phenyl 3-amino-1-propan-2-ylpyrazole-5-carboxylate
• PubChem CID: 117218497
• Molecular Formula: C₁₃H₁₅N₃O₂
• Molecular Weight: 245.28 g/mol
• Exact Mass: 245.12
• IUPAC Name: phenyl 3-amino-1-propan-2-ylpyrazole-5-carboxylate
• SMILES: CC(C)n1nc(N)cc1C(=O)Oc1ccccc1
• InChI: InChI=1S/C13H15N3O2/c1-9(2)16-11(8-12(14)15-16)13(17)18-10-6-4-3-5-7-10/h3-9H,1-2H3,(H2,14,15)
• InChIKey: PSZBTMWFBHNQJH-UHFFFAOYSA-N
• XLogP: 2.27
• TPSA: 70.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 18
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	245.28
LogP ≤ 5	2.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of Phenyl 3-amino-1-propan-2-ylpyrazole-5-carboxylate?

The IUPAC name of Phenyl 3-amino-1-propan-2-ylpyrazole-5-carboxylate (CID 117218497) is phenyl 3-amino-1-propan-2-ylpyrazole-5-carboxylate.

What is the SMILES notation for Phenyl 3-amino-1-propan-2-ylpyrazole-5-carboxylate?

The canonical SMILES for Phenyl 3-amino-1-propan-2-ylpyrazole-5-carboxylate is CC(C)n1nc(N)cc1C(=O)Oc1ccccc1.

What is the InChIKey of Phenyl 3-amino-1-propan-2-ylpyrazole-5-carboxylate?

The InChIKey is PSZBTMWFBHNQJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O2/c1-9(2)16-11(8-12(14)15-16)13(17)18-10-6-4-3-5-7-10/h3-9H,1-2H3,(H2,14,15).

What are the key properties of Phenyl 3-amino-1-propan-2-ylpyrazole-5-carboxylate?

Phenyl 3-amino-1-propan-2-ylpyrazole-5-carboxylate has a molecular weight of 245.28 g/mol, XLogP of 2.27, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for Phenyl 3-amino-1-propan-2-ylpyrazole-5-carboxylate is sourced from PubChem (CID 117218497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 117218497 — identifiers, structure, computed properties (public domain)

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