5-methyl-2-pyrazol-1-ylbenzonitrile

C11H9N3 — CID 102163647

IUPAC5-methyl-2-pyrazol-1-ylbenzonitrile
SMILESCc1ccc(-n2cccn2)c(C#N)c1
InChIInChI=1S/C11H9N3/c1-9-3-4-11(10(7-9)8-12)14-6-2-5-13-14/h2-7H,1H3
InChIKeyIWHRRDCSCBCAGF-UHFFFAOYSA-N
MW183.21 g/mol
LogP2.05
Rot. Bonds1

About 5-methyl-2-pyrazol-1-ylbenzonitrile

5-methyl-2-pyrazol-1-ylbenzonitrile (PubChem CID 102163647) has the molecular formula C11H9N3 and a molecular weight of 183.21 g/mol. Its IUPAC name is 5-methyl-2-pyrazol-1-ylbenzonitrile.

Molecular Properties

Compound Name5-methyl-2-pyrazol-1-ylbenzonitrile
PubChem CID102163647
Molecular FormulaC11H9N3
Molecular Weight183.21 g/mol
Exact Mass183.08
IUPAC Name5-methyl-2-pyrazol-1-ylbenzonitrile
SMILESCc1ccc(-n2cccn2)c(C#N)c1
InChIInChI=1S/C11H9N3/c1-9-3-4-11(10(7-9)8-12)14-6-2-5-13-14/h2-7H,1H3
InChIKeyIWHRRDCSCBCAGF-UHFFFAOYSA-N
XLogP2.05
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.21
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-pyrazol-1-ylbenzonitrile?
The IUPAC name of 5-methyl-2-pyrazol-1-ylbenzonitrile (CID 102163647) is 5-methyl-2-pyrazol-1-ylbenzonitrile.
What is the SMILES notation for 5-methyl-2-pyrazol-1-ylbenzonitrile?
The canonical SMILES for 5-methyl-2-pyrazol-1-ylbenzonitrile is Cc1ccc(-n2cccn2)c(C#N)c1.
What is the InChIKey of 5-methyl-2-pyrazol-1-ylbenzonitrile?
The InChIKey is IWHRRDCSCBCAGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9N3/c1-9-3-4-11(10(7-9)8-12)14-6-2-5-13-14/h2-7H,1H3.
What are the key properties of 5-methyl-2-pyrazol-1-ylbenzonitrile?
5-methyl-2-pyrazol-1-ylbenzonitrile has a molecular weight of 183.21 g/mol, XLogP of 2.05, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-pyrazol-1-ylbenzonitrile is sourced from PubChem (CID 102163647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).