2-[5-methyl-1-(2,4,6-trimethylphenyl)pyrazol-4-yl]acetonitrile

C15H17N3 — CID 82528430

IUPAC2-[5-methyl-1-(2,4,6-trimethylphenyl)pyrazol-4-yl]acetonitrile
SMILESCc1cc(C)c(-n2ncc(CC#N)c2C)c(C)c1
InChIInChI=1S/C15H17N3/c1-10-7-11(2)15(12(3)8-10)18-13(4)14(5-6-16)9-17-18/h7-9H,5H2,1-4H3
InChIKeyLGDNIRNWMOQCJO-UHFFFAOYSA-N
MW239.32 g/mol
LogP3.17
Rot. Bonds2

About 2-[5-methyl-1-(2,4,6-trimethylphenyl)pyrazol-4-yl]acetonitrile

2-[5-methyl-1-(2,4,6-trimethylphenyl)pyrazol-4-yl]acetonitrile (PubChem CID 82528430) has the molecular formula C15H17N3 and a molecular weight of 239.32 g/mol. Its IUPAC name is 2-[5-methyl-1-(2,4,6-trimethylphenyl)pyrazol-4-yl]acetonitrile.

Molecular Properties

Compound Name2-[5-methyl-1-(2,4,6-trimethylphenyl)pyrazol-4-yl]acetonitrile
PubChem CID82528430
Molecular FormulaC15H17N3
Molecular Weight239.32 g/mol
Exact Mass239.14
IUPAC Name2-[5-methyl-1-(2,4,6-trimethylphenyl)pyrazol-4-yl]acetonitrile
SMILESCc1cc(C)c(-n2ncc(CC#N)c2C)c(C)c1
InChIInChI=1S/C15H17N3/c1-10-7-11(2)15(12(3)8-10)18-13(4)14(5-6-16)9-17-18/h7-9H,5H2,1-4H3
InChIKeyLGDNIRNWMOQCJO-UHFFFAOYSA-N
XLogP3.17
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.32
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[5-methyl-1-(2,4,6-trimethylphenyl)pyrazol-4-yl]acetonitrile?
The IUPAC name of 2-[5-methyl-1-(2,4,6-trimethylphenyl)pyrazol-4-yl]acetonitrile (CID 82528430) is 2-[5-methyl-1-(2,4,6-trimethylphenyl)pyrazol-4-yl]acetonitrile.
What is the SMILES notation for 2-[5-methyl-1-(2,4,6-trimethylphenyl)pyrazol-4-yl]acetonitrile?
The canonical SMILES for 2-[5-methyl-1-(2,4,6-trimethylphenyl)pyrazol-4-yl]acetonitrile is Cc1cc(C)c(-n2ncc(CC#N)c2C)c(C)c1.
What is the InChIKey of 2-[5-methyl-1-(2,4,6-trimethylphenyl)pyrazol-4-yl]acetonitrile?
The InChIKey is LGDNIRNWMOQCJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3/c1-10-7-11(2)15(12(3)8-10)18-13(4)14(5-6-16)9-17-18/h7-9H,5H2,1-4H3.
What are the key properties of 2-[5-methyl-1-(2,4,6-trimethylphenyl)pyrazol-4-yl]acetonitrile?
2-[5-methyl-1-(2,4,6-trimethylphenyl)pyrazol-4-yl]acetonitrile has a molecular weight of 239.32 g/mol, XLogP of 3.17, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-methyl-1-(2,4,6-trimethylphenyl)pyrazol-4-yl]acetonitrile is sourced from PubChem (CID 82528430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).