1-methylpyrazole-4-carbonitrile

C5H5N3 — CID 12747521

IUPAC1-methylpyrazole-4-carbonitrile
SMILESCn1cc(C#N)cn1
InChIInChI=1S/C5H5N3/c1-8-4-5(2-6)3-7-8/h3-4H,1H3
InChIKeyNIBQNKBEGIMBSV-UHFFFAOYSA-N
MW107.12 g/mol
LogP0.29
Rot. Bonds

About 1-methylpyrazole-4-carbonitrile

1-methylpyrazole-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 Name1-methylpyrazole-4-carbonitrile
PubChem CID12747521
Molecular FormulaC5H5N3
Molecular Weight107.12 g/mol
Exact Mass107.05
IUPAC Name1-methylpyrazole-4-carbonitrile
SMILESCn1cc(C#N)cn1
InChIInChI=1S/C5H5N3/c1-8-4-5(2-6)3-7-8/h3-4H,1H3
InChIKeyNIBQNKBEGIMBSV-UHFFFAOYSA-N
XLogP0.29
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500107.12
LogP ≤ 50.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-methylpyrazole-4-carbonitrile?
The IUPAC name of 1-methylpyrazole-4-carbonitrile (CID 12747521) is 1-methylpyrazole-4-carbonitrile.
What is the SMILES notation for 1-methylpyrazole-4-carbonitrile?
The canonical SMILES for 1-methylpyrazole-4-carbonitrile is Cn1cc(C#N)cn1.
What is the InChIKey of 1-methylpyrazole-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-methylpyrazole-4-carbonitrile?
1-methylpyrazole-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-methylpyrazole-4-carbonitrile is sourced from PubChem (CID 12747521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).