2,3-dimethyl-6-pyrazol-1-ylbenzonitrile

C12H11N3 — CID 135057008

IUPAC2,3-dimethyl-6-pyrazol-1-ylbenzonitrile
SMILESCc1ccc(-n2cccn2)c(C#N)c1C
InChIInChI=1S/C12H11N3/c1-9-4-5-12(11(8-13)10(9)2)15-7-3-6-14-15/h3-7H,1-2H3
InChIKeyVHCZKBAAIGLQIJ-UHFFFAOYSA-N
MW197.24 g/mol
LogP2.36
Rot. Bonds1

About 2,3-dimethyl-6-pyrazol-1-ylbenzonitrile

2,3-dimethyl-6-pyrazol-1-ylbenzonitrile (PubChem CID 135057008) has the molecular formula C12H11N3 and a molecular weight of 197.24 g/mol. Its IUPAC name is 2,3-dimethyl-6-pyrazol-1-ylbenzonitrile.

Molecular Properties

Compound Name2,3-dimethyl-6-pyrazol-1-ylbenzonitrile
PubChem CID135057008
Molecular FormulaC12H11N3
Molecular Weight197.24 g/mol
Exact Mass197.10
IUPAC Name2,3-dimethyl-6-pyrazol-1-ylbenzonitrile
SMILESCc1ccc(-n2cccn2)c(C#N)c1C
InChIInChI=1S/C12H11N3/c1-9-4-5-12(11(8-13)10(9)2)15-7-3-6-14-15/h3-7H,1-2H3
InChIKeyVHCZKBAAIGLQIJ-UHFFFAOYSA-N
XLogP2.36
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.24
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,3-dimethyl-6-pyrazol-1-ylbenzonitrile?
The IUPAC name of 2,3-dimethyl-6-pyrazol-1-ylbenzonitrile (CID 135057008) is 2,3-dimethyl-6-pyrazol-1-ylbenzonitrile.
What is the SMILES notation for 2,3-dimethyl-6-pyrazol-1-ylbenzonitrile?
The canonical SMILES for 2,3-dimethyl-6-pyrazol-1-ylbenzonitrile is Cc1ccc(-n2cccn2)c(C#N)c1C.
What is the InChIKey of 2,3-dimethyl-6-pyrazol-1-ylbenzonitrile?
The InChIKey is VHCZKBAAIGLQIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3/c1-9-4-5-12(11(8-13)10(9)2)15-7-3-6-14-15/h3-7H,1-2H3.
What are the key properties of 2,3-dimethyl-6-pyrazol-1-ylbenzonitrile?
2,3-dimethyl-6-pyrazol-1-ylbenzonitrile has a molecular weight of 197.24 g/mol, XLogP of 2.36, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethyl-6-pyrazol-1-ylbenzonitrile is sourced from PubChem (CID 135057008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).