5-(2,4-dimethylphenyl)-1H-pyrazole-4-carbonitrile

C12H11N3 — CID 39096346

IUPAC5-(2,4-dimethylphenyl)-1H-pyrazole-4-carbonitrile
SMILESCc1ccc(-c2[nH]ncc2C#N)c(C)c1
InChIInChI=1S/C12H11N3/c1-8-3-4-11(9(2)5-8)12-10(6-13)7-14-15-12/h3-5,7H,1-2H3,(H,14,15)
InChIKeyQQXOVEPNJWZJKD-UHFFFAOYSA-N
MW197.24 g/mol
LogP2.57
Rot. Bonds1

About 5-(2,4-dimethylphenyl)-1H-pyrazole-4-carbonitrile

5-(2,4-dimethylphenyl)-1H-pyrazole-4-carbonitrile (PubChem CID 39096346) has the molecular formula C12H11N3 and a molecular weight of 197.24 g/mol. Its IUPAC name is 5-(2,4-dimethylphenyl)-1H-pyrazole-4-carbonitrile.

Molecular Properties

Compound Name5-(2,4-dimethylphenyl)-1H-pyrazole-4-carbonitrile
PubChem CID39096346
Molecular FormulaC12H11N3
Molecular Weight197.24 g/mol
Exact Mass197.10
IUPAC Name5-(2,4-dimethylphenyl)-1H-pyrazole-4-carbonitrile
SMILESCc1ccc(-c2[nH]ncc2C#N)c(C)c1
InChIInChI=1S/C12H11N3/c1-8-3-4-11(9(2)5-8)12-10(6-13)7-14-15-12/h3-5,7H,1-2H3,(H,14,15)
InChIKeyQQXOVEPNJWZJKD-UHFFFAOYSA-N
XLogP2.57
TPSA52.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.24
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

5-(2,4-dimethylphenyl)-4-iodo-1H-pyrazole
CID 63734143
5-(2,4-dimethylphenyl)-1H-pyrazole-4-carboxylate
CID 6957868
5-(2-methyl-3-pyridinyl)-1H-pyrazole-4-carbonitrile
CID 67841089
N-[[5-(2,4-dimethylphenyl)-1H-pyrazol-4-yl]methyl]ethanamine
CID 79484479
5-(4-ethylphenyl)-1H-pyrazole-4-carbonitrile
CID 39096341
2-(dimethylamino)-6-(2,4-dimethylphenyl)pyridine-3-carbonitrile
CID 82119532
5-(4-bromo-3-fluorophenyl)-1H-pyrazole-4-carbonitrile
CID 164945787
trimethyl-[2-[5-(2-methylphenyl)-1H-pyrazol-4-yl]ethynyl]silane
CID 150080978
2-(2,5-dimethylphenoxy)-4-methylbenzonitrile
CID 63511560
2-(2,4-dimethylphenoxy)-5-methylbenzonitrile
CID 107928070
5-[amino-(3-methylphenyl)methyl]-1H-pyrazole-4-carbonitrile
CID 146268677
5-(5-chlorothiophen-2-yl)-1H-pyrazole-4-carbonitrile
CID 83702751

Frequently Asked Questions

What is the IUPAC name of 5-(2,4-dimethylphenyl)-1H-pyrazole-4-carbonitrile?
The IUPAC name of 5-(2,4-dimethylphenyl)-1H-pyrazole-4-carbonitrile (CID 39096346) is 5-(2,4-dimethylphenyl)-1H-pyrazole-4-carbonitrile.
What is the SMILES notation for 5-(2,4-dimethylphenyl)-1H-pyrazole-4-carbonitrile?
The canonical SMILES for 5-(2,4-dimethylphenyl)-1H-pyrazole-4-carbonitrile is Cc1ccc(-c2[nH]ncc2C#N)c(C)c1.
What is the InChIKey of 5-(2,4-dimethylphenyl)-1H-pyrazole-4-carbonitrile?
The InChIKey is QQXOVEPNJWZJKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3/c1-8-3-4-11(9(2)5-8)12-10(6-13)7-14-15-12/h3-5,7H,1-2H3,(H,14,15).
What are the key properties of 5-(2,4-dimethylphenyl)-1H-pyrazole-4-carbonitrile?
5-(2,4-dimethylphenyl)-1H-pyrazole-4-carbonitrile has a molecular weight of 197.24 g/mol, XLogP of 2.57, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,4-dimethylphenyl)-1H-pyrazole-4-carbonitrile is sourced from PubChem (CID 39096346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).