2-fluoro-5-[(3,4,5-trimethylpyrazol-1-yl)methyl]benzonitrile

C14H14FN3 — CID 107881978

IUPAC2-fluoro-5-[(3,4,5-trimethylpyrazol-1-yl)methyl]benzonitrile
SMILESCc1nn(Cc2ccc(F)c(C#N)c2)c(C)c1C
InChIInChI=1S/C14H14FN3/c1-9-10(2)17-18(11(9)3)8-12-4-5-14(15)13(6-12)7-16/h4-6H,8H2,1-3H3
InChIKeyJJUDQOGUQQNSJK-UHFFFAOYSA-N
MW243.28 g/mol
LogP2.87
Rot. Bonds2

About 2-fluoro-5-[(3,4,5-trimethylpyrazol-1-yl)methyl]benzonitrile

2-fluoro-5-[(3,4,5-trimethylpyrazol-1-yl)methyl]benzonitrile (PubChem CID 107881978) has the molecular formula C14H14FN3 and a molecular weight of 243.28 g/mol. Its IUPAC name is 2-fluoro-5-[(3,4,5-trimethylpyrazol-1-yl)methyl]benzonitrile.

Molecular Properties

Compound Name2-fluoro-5-[(3,4,5-trimethylpyrazol-1-yl)methyl]benzonitrile
PubChem CID107881978
Molecular FormulaC14H14FN3
Molecular Weight243.28 g/mol
Exact Mass243.12
IUPAC Name2-fluoro-5-[(3,4,5-trimethylpyrazol-1-yl)methyl]benzonitrile
SMILESCc1nn(Cc2ccc(F)c(C#N)c2)c(C)c1C
InChIInChI=1S/C14H14FN3/c1-9-10(2)17-18(11(9)3)8-12-4-5-14(15)13(6-12)7-16/h4-6H,8H2,1-3H3
InChIKeyJJUDQOGUQQNSJK-UHFFFAOYSA-N
XLogP2.87
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.28
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-fluoro-2-[(3,4,5-trimethylpyrazol-1-yl)methyl]benzonitrile
CID 103864159
methyl 2-fluoro-4-[(3,4,5-trimethylpyrazol-1-yl)methyl]benzoate
CID 103864158
2-[(3,4,5-trimethylpyrazol-1-yl)methyl]pyridine-3-carbonitrile
CID 126561155
3,4,5-trimethyl-1-[(4-nitrophenyl)methyl]pyrazole
CID 174704282
5-[[4-(2-aminoethyl)-3,5-dimethylpyrazol-1-yl]methyl]-2-methoxybenzonitrile
CID 65344339
1-[(3-cyano-4-fluorophenyl)methyl]-6-methyl-2-oxopyridine-3-carbonitrile
CID 107887296
5-[(2,6-dioxopiperidin-1-yl)methyl]-2-fluorobenzonitrile
CID 107881969
2-fluoro-5-[[3-(methylaminomethyl)pyrrol-1-yl]methyl]benzonitrile
CID 107883313
5-[(3,3-dimethylpyrrolidin-1-yl)methyl]-2-fluorobenzonitrile
CID 113256188
5-[(1-tert-butyl-5-oxo-1,2,4-triazol-4-yl)methyl]-2-fluorobenzonitrile
CID 86793111
2-fluoro-5-[(4-propan-2-ylpyrazol-1-yl)methyl]benzonitrile
CID 168900803
2-fluoro-5-[[2-(hydroxymethyl)imidazol-1-yl]methyl]benzonitrile
CID 114012520

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-[(3,4,5-trimethylpyrazol-1-yl)methyl]benzonitrile?
The IUPAC name of 2-fluoro-5-[(3,4,5-trimethylpyrazol-1-yl)methyl]benzonitrile (CID 107881978) is 2-fluoro-5-[(3,4,5-trimethylpyrazol-1-yl)methyl]benzonitrile.
What is the SMILES notation for 2-fluoro-5-[(3,4,5-trimethylpyrazol-1-yl)methyl]benzonitrile?
The canonical SMILES for 2-fluoro-5-[(3,4,5-trimethylpyrazol-1-yl)methyl]benzonitrile is Cc1nn(Cc2ccc(F)c(C#N)c2)c(C)c1C.
What is the InChIKey of 2-fluoro-5-[(3,4,5-trimethylpyrazol-1-yl)methyl]benzonitrile?
The InChIKey is JJUDQOGUQQNSJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14FN3/c1-9-10(2)17-18(11(9)3)8-12-4-5-14(15)13(6-12)7-16/h4-6H,8H2,1-3H3.
What are the key properties of 2-fluoro-5-[(3,4,5-trimethylpyrazol-1-yl)methyl]benzonitrile?
2-fluoro-5-[(3,4,5-trimethylpyrazol-1-yl)methyl]benzonitrile has a molecular weight of 243.28 g/mol, XLogP of 2.87, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-[(3,4,5-trimethylpyrazol-1-yl)methyl]benzonitrile is sourced from PubChem (CID 107881978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).