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

C14H14FN3 — CID 103864159

IUPAC4-fluoro-2-[(3,4,5-trimethylpyrazol-1-yl)methyl]benzonitrile
SMILESCc1nn(Cc2cc(F)ccc2C#N)c(C)c1C
InChIInChI=1S/C14H14FN3/c1-9-10(2)17-18(11(9)3)8-13-6-14(15)5-4-12(13)7-16/h4-6H,8H2,1-3H3
InChIKeyMWODVNDUQBPZSX-UHFFFAOYSA-N
MW243.28 g/mol
LogP2.87
Rot. Bonds2

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

4-fluoro-2-[(3,4,5-trimethylpyrazol-1-yl)methyl]benzonitrile (PubChem CID 103864159) has the molecular formula C14H14FN3 and a molecular weight of 243.28 g/mol. Its IUPAC name is 4-fluoro-2-[(3,4,5-trimethylpyrazol-1-yl)methyl]benzonitrile.

Molecular Properties

Compound Name4-fluoro-2-[(3,4,5-trimethylpyrazol-1-yl)methyl]benzonitrile
PubChem CID103864159
Molecular FormulaC14H14FN3
Molecular Weight243.28 g/mol
Exact Mass243.12
IUPAC Name4-fluoro-2-[(3,4,5-trimethylpyrazol-1-yl)methyl]benzonitrile
SMILESCc1nn(Cc2cc(F)ccc2C#N)c(C)c1C
InChIInChI=1S/C14H14FN3/c1-9-10(2)17-18(11(9)3)8-13-6-14(15)5-4-12(13)7-16/h4-6H,8H2,1-3H3
InChIKeyMWODVNDUQBPZSX-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-[[4-(hydroxymethyl)-3,5-dimethylpyrazol-1-yl]methyl]benzonitrile
CID 107906593
[5-fluoro-2-[(3,4,5-trimethylpyrazol-1-yl)methyl]phenyl]methanamine
CID 63289261
2-[(3-amino-5-methylpyrazol-1-yl)methyl]-4-fluorobenzonitrile
CID 114253268
2-fluoro-5-[(3,4,5-trimethylpyrazol-1-yl)methyl]benzonitrile
CID 107881978
4-fluoro-2-[(3,4,5-trimethylpyrazol-1-yl)methyl]benzenecarbothioamide
CID 64763952
4-fluoro-2-[(5-iodo-4-methyl-6-oxopyrimidin-1-yl)methyl]benzonitrile
CID 114014266
4-fluoro-2-[(4-oxo-1-pyridinyl)methyl]benzonitrile
CID 107903050
2-[(3,4,5-trimethylpyrazol-1-yl)methyl]pyridine-3-carbonitrile
CID 126561155
2-(bromomethyl)-4-fluorobenzonitrile;ethane
CID 144867775
4-bromo-1-[(2,5-difluorophenyl)methyl]-3,5-dimethylpyrazole
CID 62128749
2-[(2,4-dimethylpyrrolidin-1-yl)methyl]-4-fluorobenzonitrile
CID 113256637
2-[(dimethylamino)methyl]-4-fluorobenzonitrile
CID 59429384

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-[(3,4,5-trimethylpyrazol-1-yl)methyl]benzonitrile?
The IUPAC name of 4-fluoro-2-[(3,4,5-trimethylpyrazol-1-yl)methyl]benzonitrile (CID 103864159) is 4-fluoro-2-[(3,4,5-trimethylpyrazol-1-yl)methyl]benzonitrile.
What is the SMILES notation for 4-fluoro-2-[(3,4,5-trimethylpyrazol-1-yl)methyl]benzonitrile?
The canonical SMILES for 4-fluoro-2-[(3,4,5-trimethylpyrazol-1-yl)methyl]benzonitrile is Cc1nn(Cc2cc(F)ccc2C#N)c(C)c1C.
What is the InChIKey of 4-fluoro-2-[(3,4,5-trimethylpyrazol-1-yl)methyl]benzonitrile?
The InChIKey is MWODVNDUQBPZSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14FN3/c1-9-10(2)17-18(11(9)3)8-13-6-14(15)5-4-12(13)7-16/h4-6H,8H2,1-3H3.
What are the key properties of 4-fluoro-2-[(3,4,5-trimethylpyrazol-1-yl)methyl]benzonitrile?
4-fluoro-2-[(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 4-fluoro-2-[(3,4,5-trimethylpyrazol-1-yl)methyl]benzonitrile is sourced from PubChem (CID 103864159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).