1-methyl-1H-pyrazole-4-carbonitrile

C₅H₅N₃ — CID 12747521

About 1-methyl-1H-pyrazole-4-carbonitrile

1-methyl-1H-pyrazole-4-carbonitrile (PubChem CID 12747521) has the molecular formula C₅H₅N₃ and a molecular weight of 107.12 g/mol. Its IUPAC name is 1-methylpyrazole-4-carbonitrile.

Molecular Properties

• Compound Name: 1-methyl-1H-pyrazole-4-carbonitrile
• PubChem CID: 12747521
• Molecular Formula: C₅H₅N₃
• Molecular Weight: 107.12 g/mol
• Exact Mass: 107.05
• IUPAC Name: 1-methylpyrazole-4-carbonitrile
• SMILES: Cn1cc(C#N)cn1
• InChI: InChI=1S/C5H5N3/c1-8-4-5(2-6)3-7-8/h3-4H,1H3
• InChIKey: NIBQNKBEGIMBSV-UHFFFAOYSA-N
• XLogP: 0.29
• TPSA: 41.61 Ų
• H-Bond Acceptors: 3
• Heavy Atoms: 8
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	107.12
LogP ≤ 5	0.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 1-methyl-1H-pyrazole-4-carbonitrile?

The IUPAC name of 1-methyl-1H-pyrazole-4-carbonitrile (CID 12747521) is 1-methylpyrazole-4-carbonitrile.

What is the SMILES notation for 1-methyl-1H-pyrazole-4-carbonitrile?

The canonical SMILES for 1-methyl-1H-pyrazole-4-carbonitrile is Cn1cc(C#N)cn1.

What is the InChIKey of 1-methyl-1H-pyrazole-4-carbonitrile?

The InChIKey is NIBQNKBEGIMBSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5N3/c1-8-4-5(2-6)3-7-8/h3-4H,1H3.

What are the key properties of 1-methyl-1H-pyrazole-4-carbonitrile?

1-methyl-1H-pyrazole-4-carbonitrile has a molecular weight of 107.12 g/mol, XLogP of 0.29, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-methyl-1H-pyrazole-4-carbonitrile is sourced from PubChem (CID 12747521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 12747521 — identifiers, structure, computed properties (public domain)

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