1-benzyl-5-methylpyrazole-3-carbonitrile

C12H11N3 — CID 66958933

IUPAC1-benzyl-5-methylpyrazole-3-carbonitrile
SMILESCc1cc(C#N)nn1Cc1ccccc1
InChIInChI=1S/C12H11N3/c1-10-7-12(8-13)14-15(10)9-11-5-3-2-4-6-11/h2-7H,9H2,1H3
InChIKeyORGMVUNCIMUIJQ-UHFFFAOYSA-N
MW197.24 g/mol
LogP2.11
Rot. Bonds2

About 1-benzyl-5-methylpyrazole-3-carbonitrile

1-benzyl-5-methylpyrazole-3-carbonitrile (PubChem CID 66958933) has the molecular formula C12H11N3 and a molecular weight of 197.24 g/mol. Its IUPAC name is 1-benzyl-5-methylpyrazole-3-carbonitrile.

Molecular Properties

Compound Name1-benzyl-5-methylpyrazole-3-carbonitrile
PubChem CID66958933
Molecular FormulaC12H11N3
Molecular Weight197.24 g/mol
Exact Mass197.10
IUPAC Name1-benzyl-5-methylpyrazole-3-carbonitrile
SMILESCc1cc(C#N)nn1Cc1ccccc1
InChIInChI=1S/C12H11N3/c1-10-7-12(8-13)14-15(10)9-11-5-3-2-4-6-11/h2-7H,9H2,1H3
InChIKeyORGMVUNCIMUIJQ-UHFFFAOYSA-N
XLogP2.11
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.24
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-5-methylpyrazole-3-carbonitrile?
The IUPAC name of 1-benzyl-5-methylpyrazole-3-carbonitrile (CID 66958933) is 1-benzyl-5-methylpyrazole-3-carbonitrile.
What is the SMILES notation for 1-benzyl-5-methylpyrazole-3-carbonitrile?
The canonical SMILES for 1-benzyl-5-methylpyrazole-3-carbonitrile is Cc1cc(C#N)nn1Cc1ccccc1.
What is the InChIKey of 1-benzyl-5-methylpyrazole-3-carbonitrile?
The InChIKey is ORGMVUNCIMUIJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3/c1-10-7-12(8-13)14-15(10)9-11-5-3-2-4-6-11/h2-7H,9H2,1H3.
What are the key properties of 1-benzyl-5-methylpyrazole-3-carbonitrile?
1-benzyl-5-methylpyrazole-3-carbonitrile has a molecular weight of 197.24 g/mol, XLogP of 2.11, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-5-methylpyrazole-3-carbonitrile is sourced from PubChem (CID 66958933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).