5-(2-chloro-5-fluoro-4-methylphenyl)-1-methylpyrazole-3-carbonitrile

C12H9ClFN3 — CID 116858718

IUPAC5-(2-chloro-5-fluoro-4-methylphenyl)-1-methylpyrazole-3-carbonitrile
SMILESCc1cc(Cl)c(-c2cc(C#N)nn2C)cc1F
InChIInChI=1S/C12H9ClFN3/c1-7-3-10(13)9(5-11(7)14)12-4-8(6-15)16-17(12)2/h3-5H,1-2H3
InChIKeyAOQSBFGKMHEQSP-UHFFFAOYSA-N
MW249.68 g/mol
LogP3.06
Rot. Bonds1

About 5-(2-chloro-5-fluoro-4-methylphenyl)-1-methylpyrazole-3-carbonitrile

5-(2-chloro-5-fluoro-4-methylphenyl)-1-methylpyrazole-3-carbonitrile (PubChem CID 116858718) has the molecular formula C12H9ClFN3 and a molecular weight of 249.68 g/mol. Its IUPAC name is 5-(2-chloro-5-fluoro-4-methylphenyl)-1-methylpyrazole-3-carbonitrile.

Molecular Properties

Compound Name5-(2-chloro-5-fluoro-4-methylphenyl)-1-methylpyrazole-3-carbonitrile
PubChem CID116858718
Molecular FormulaC12H9ClFN3
Molecular Weight249.68 g/mol
Exact Mass249.05
IUPAC Name5-(2-chloro-5-fluoro-4-methylphenyl)-1-methylpyrazole-3-carbonitrile
SMILESCc1cc(Cl)c(-c2cc(C#N)nn2C)cc1F
InChIInChI=1S/C12H9ClFN3/c1-7-3-10(13)9(5-11(7)14)12-4-8(6-15)16-17(12)2/h3-5H,1-2H3
InChIKeyAOQSBFGKMHEQSP-UHFFFAOYSA-N
XLogP3.06
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.68
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

5-(2-methoxy-4,5-dimethylphenyl)-1-methylpyrazole-3-carbonitrile
CID 116858633
1-(4-chlorophenyl)-5-(4-fluoro-3-methylphenyl)pyrazole-3-carbonitrile
CID 94962234
5-(2-chloro-5-fluoro-4-methylphenyl)-1H-imidazole-2-carbonitrile
CID 116879963
5-(3-fluoro-4-methoxyphenyl)-1-methylpyrazole-3-carbonitrile
CID 116858619
5-(2-methoxy-4,6-dimethylphenyl)-1-methylpyrazole-3-carbonitrile
CID 116858674
5-(4-methoxy-3-methylphenyl)-1-methylpyrazole-3-carbonitrile
CID 39247018
1-chloro-2,4-difluoro-5-methylbenzene
CID 58691509
3-(2-chloro-5-fluoro-4-methylphenyl)-5-methyl-1H-pyrazole
CID 116856670
5-(2-chloro-5-fluoro-4-methylphenyl)-4-methyl-1,3-oxazol-2-amine
CID 116831788
5-fluoro-4-methylpyridine-2-carbonitrile
CID 118235335
4-(2-chloro-5-fluoro-4-methylphenyl)-2,6-dimethylpyrimidine
CID 116897024
5-(5-chloro-2-fluoro-4-methylphenyl)-1-methylpyrazole-3-carboxylic acid
CID 117425068

Frequently Asked Questions

What is the IUPAC name of 5-(2-chloro-5-fluoro-4-methylphenyl)-1-methylpyrazole-3-carbonitrile?
The IUPAC name of 5-(2-chloro-5-fluoro-4-methylphenyl)-1-methylpyrazole-3-carbonitrile (CID 116858718) is 5-(2-chloro-5-fluoro-4-methylphenyl)-1-methylpyrazole-3-carbonitrile.
What is the SMILES notation for 5-(2-chloro-5-fluoro-4-methylphenyl)-1-methylpyrazole-3-carbonitrile?
The canonical SMILES for 5-(2-chloro-5-fluoro-4-methylphenyl)-1-methylpyrazole-3-carbonitrile is Cc1cc(Cl)c(-c2cc(C#N)nn2C)cc1F.
What is the InChIKey of 5-(2-chloro-5-fluoro-4-methylphenyl)-1-methylpyrazole-3-carbonitrile?
The InChIKey is AOQSBFGKMHEQSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClFN3/c1-7-3-10(13)9(5-11(7)14)12-4-8(6-15)16-17(12)2/h3-5H,1-2H3.
What are the key properties of 5-(2-chloro-5-fluoro-4-methylphenyl)-1-methylpyrazole-3-carbonitrile?
5-(2-chloro-5-fluoro-4-methylphenyl)-1-methylpyrazole-3-carbonitrile has a molecular weight of 249.68 g/mol, XLogP of 3.06, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-chloro-5-fluoro-4-methylphenyl)-1-methylpyrazole-3-carbonitrile is sourced from PubChem (CID 116858718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).