5-(3-methylpent-1-ynyl)-1H-pyrazole

C₉H₁₂N₂ — CID 156542080

About 5-(3-methylpent-1-ynyl)-1H-pyrazole

5-(3-methylpent-1-ynyl)-1H-pyrazole (PubChem CID 156542080) has the molecular formula C₉H₁₂N₂ and a molecular weight of 148.21 g/mol. Its IUPAC name is 5-(3-methylpent-1-ynyl)-1H-pyrazole.

Molecular Properties

• Compound Name: 5-(3-methylpent-1-ynyl)-1H-pyrazole
• PubChem CID: 156542080
• Molecular Formula: C₉H₁₂N₂
• Molecular Weight: 148.21 g/mol
• Exact Mass: 148.10
• IUPAC Name: 5-(3-methylpent-1-ynyl)-1H-pyrazole
• SMILES: CCC(C)C#Cc1ccn[nH]1
• InChI: InChI=1S/C9H12N2/c1-3-8(2)4-5-9-6-7-10-11-9/h6-8H,3H2,1-2H3,(H,10,11)
• InChIKey: NVWNGSPAXVHOCW-UHFFFAOYSA-N
• XLogP: 1.81
• TPSA: 28.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 1
• Rotatable Bonds: 1
• Heavy Atoms: 11
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	148.21
LogP ≤ 5	1.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-(3-methylpent-1-ynyl)-1H-pyrazole?

The IUPAC name of 5-(3-methylpent-1-ynyl)-1H-pyrazole (CID 156542080) is 5-(3-methylpent-1-ynyl)-1H-pyrazole.

What is the SMILES notation for 5-(3-methylpent-1-ynyl)-1H-pyrazole?

The canonical SMILES for 5-(3-methylpent-1-ynyl)-1H-pyrazole is CCC(C)C#Cc1ccn[nH]1.

What is the InChIKey of 5-(3-methylpent-1-ynyl)-1H-pyrazole?

The InChIKey is NVWNGSPAXVHOCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2/c1-3-8(2)4-5-9-6-7-10-11-9/h6-8H,3H2,1-2H3,(H,10,11).

What are the key properties of 5-(3-methylpent-1-ynyl)-1H-pyrazole?

5-(3-methylpent-1-ynyl)-1H-pyrazole has a molecular weight of 148.21 g/mol, XLogP of 1.81, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(3-methylpent-1-ynyl)-1H-pyrazole is sourced from PubChem (CID 156542080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 156542080 — identifiers, structure, computed properties (public domain)

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