1-ethyl-3-(2-fluoro-4,5-dimethylphenyl)-4-methylpyrazole-5-carbonitrile

C15H16FN3 — CID 20718479

IUPAC1-ethyl-3-(2-fluoro-4,5-dimethylphenyl)-4-methylpyrazole-5-carbonitrile
SMILESCCn1nc(-c2cc(C)c(C)cc2F)c(C)c1C#N
InChIInChI=1S/C15H16FN3/c1-5-19-14(8-17)11(4)15(18-19)12-6-9(2)10(3)7-13(12)16/h6-7H,5H2,1-4H3
InChIKeyMLMFDKQGVKQJOQ-UHFFFAOYSA-N
MW257.31 g/mol
LogP3.51
Rot. Bonds2

About 1-ethyl-3-(2-fluoro-4,5-dimethylphenyl)-4-methylpyrazole-5-carbonitrile

1-ethyl-3-(2-fluoro-4,5-dimethylphenyl)-4-methylpyrazole-5-carbonitrile (PubChem CID 20718479) has the molecular formula C15H16FN3 and a molecular weight of 257.31 g/mol. Its IUPAC name is 1-ethyl-3-(2-fluoro-4,5-dimethylphenyl)-4-methylpyrazole-5-carbonitrile.

Molecular Properties

Compound Name1-ethyl-3-(2-fluoro-4,5-dimethylphenyl)-4-methylpyrazole-5-carbonitrile
PubChem CID20718479
Molecular FormulaC15H16FN3
Molecular Weight257.31 g/mol
Exact Mass257.13
IUPAC Name1-ethyl-3-(2-fluoro-4,5-dimethylphenyl)-4-methylpyrazole-5-carbonitrile
SMILESCCn1nc(-c2cc(C)c(C)cc2F)c(C)c1C#N
InChIInChI=1S/C15H16FN3/c1-5-19-14(8-17)11(4)15(18-19)12-6-9(2)10(3)7-13(12)16/h6-7H,5H2,1-4H3
InChIKeyMLMFDKQGVKQJOQ-UHFFFAOYSA-N
XLogP3.51
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.31
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(2-fluoro-4,5-dimethylphenyl)-4-methylpyrazole-5-carbonitrile?
The IUPAC name of 1-ethyl-3-(2-fluoro-4,5-dimethylphenyl)-4-methylpyrazole-5-carbonitrile (CID 20718479) is 1-ethyl-3-(2-fluoro-4,5-dimethylphenyl)-4-methylpyrazole-5-carbonitrile.
What is the SMILES notation for 1-ethyl-3-(2-fluoro-4,5-dimethylphenyl)-4-methylpyrazole-5-carbonitrile?
The canonical SMILES for 1-ethyl-3-(2-fluoro-4,5-dimethylphenyl)-4-methylpyrazole-5-carbonitrile is CCn1nc(-c2cc(C)c(C)cc2F)c(C)c1C#N.
What is the InChIKey of 1-ethyl-3-(2-fluoro-4,5-dimethylphenyl)-4-methylpyrazole-5-carbonitrile?
The InChIKey is MLMFDKQGVKQJOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16FN3/c1-5-19-14(8-17)11(4)15(18-19)12-6-9(2)10(3)7-13(12)16/h6-7H,5H2,1-4H3.
What are the key properties of 1-ethyl-3-(2-fluoro-4,5-dimethylphenyl)-4-methylpyrazole-5-carbonitrile?
1-ethyl-3-(2-fluoro-4,5-dimethylphenyl)-4-methylpyrazole-5-carbonitrile has a molecular weight of 257.31 g/mol, XLogP of 3.51, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(2-fluoro-4,5-dimethylphenyl)-4-methylpyrazole-5-carbonitrile is sourced from PubChem (CID 20718479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).