3-[(2,5-dimethylpyrazol-3-yl)sulfanylmethyl]-2-fluorobenzonitrile

C13H12FN3S — CID 107118334

IUPAC3-[(2,5-dimethylpyrazol-3-yl)sulfanylmethyl]-2-fluorobenzonitrile
SMILESCc1cc(SCc2cccc(C#N)c2F)n(C)n1
InChIInChI=1S/C13H12FN3S/c1-9-6-12(17(2)16-9)18-8-11-5-3-4-10(7-15)13(11)14/h3-6H,8H2,1-2H3
InChIKeyZNJXJLWMIIFUHY-UHFFFAOYSA-N
MW261.33 g/mol
LogP3.03
Rot. Bonds3

About 3-[(2,5-dimethylpyrazol-3-yl)sulfanylmethyl]-2-fluorobenzonitrile

3-[(2,5-dimethylpyrazol-3-yl)sulfanylmethyl]-2-fluorobenzonitrile (PubChem CID 107118334) has the molecular formula C13H12FN3S and a molecular weight of 261.33 g/mol. Its IUPAC name is 3-[(2,5-dimethylpyrazol-3-yl)sulfanylmethyl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name3-[(2,5-dimethylpyrazol-3-yl)sulfanylmethyl]-2-fluorobenzonitrile
PubChem CID107118334
Molecular FormulaC13H12FN3S
Molecular Weight261.33 g/mol
Exact Mass261.07
IUPAC Name3-[(2,5-dimethylpyrazol-3-yl)sulfanylmethyl]-2-fluorobenzonitrile
SMILESCc1cc(SCc2cccc(C#N)c2F)n(C)n1
InChIInChI=1S/C13H12FN3S/c1-9-6-12(17(2)16-9)18-8-11-5-3-4-10(7-15)13(11)14/h3-6H,8H2,1-2H3
InChIKeyZNJXJLWMIIFUHY-UHFFFAOYSA-N
XLogP3.03
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.33
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(2,5-dimethylpyrazol-3-yl)sulfanylmethyl]-4-fluorobenzonitrile
CID 114014499
3-chloro-4-[(2,5-dimethylpyrazol-3-yl)sulfanylmethyl]benzonitrile
CID 102668396
2-fluoro-3-[(2-hydroxyphenyl)sulfanylmethyl]benzonitrile
CID 113350332
2-fluoro-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]benzonitrile
CID 103886676
3-[(2,4-difluorophenyl)sulfanylmethyl]-2-fluorobenzonitrile
CID 103912232
2-amino-3-(2,5-dimethylpyrazol-3-yl)sulfanylbenzonitrile
CID 104717556
[2-[(2,5-dimethylpyrazol-3-yl)sulfanylmethyl]-5-fluorophenyl]methanamine
CID 63289695
2-fluoro-3-[(4-propan-2-ylphenyl)sulfanylmethyl]benzonitrile
CID 107118316
3-[(2-amino-5-fluorophenyl)sulfanylmethyl]-2-fluorobenzonitrile
CID 107118300
methyl 2-[2-[(2,5-dimethylpyrazol-3-yl)sulfanylmethyl]phenyl]acetate
CID 115460948
3-[[4-(aminomethyl)phenyl]sulfanylmethyl]-2-fluorobenzonitrile
CID 107119986
3-[4-[(2,5-dimethylpyrazol-3-yl)sulfanylmethyl]-3-fluorophenyl]prop-2-yn-1-amine
CID 62403587

Frequently Asked Questions

What is the IUPAC name of 3-[(2,5-dimethylpyrazol-3-yl)sulfanylmethyl]-2-fluorobenzonitrile?
The IUPAC name of 3-[(2,5-dimethylpyrazol-3-yl)sulfanylmethyl]-2-fluorobenzonitrile (CID 107118334) is 3-[(2,5-dimethylpyrazol-3-yl)sulfanylmethyl]-2-fluorobenzonitrile.
What is the SMILES notation for 3-[(2,5-dimethylpyrazol-3-yl)sulfanylmethyl]-2-fluorobenzonitrile?
The canonical SMILES for 3-[(2,5-dimethylpyrazol-3-yl)sulfanylmethyl]-2-fluorobenzonitrile is Cc1cc(SCc2cccc(C#N)c2F)n(C)n1.
What is the InChIKey of 3-[(2,5-dimethylpyrazol-3-yl)sulfanylmethyl]-2-fluorobenzonitrile?
The InChIKey is ZNJXJLWMIIFUHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12FN3S/c1-9-6-12(17(2)16-9)18-8-11-5-3-4-10(7-15)13(11)14/h3-6H,8H2,1-2H3.
What are the key properties of 3-[(2,5-dimethylpyrazol-3-yl)sulfanylmethyl]-2-fluorobenzonitrile?
3-[(2,5-dimethylpyrazol-3-yl)sulfanylmethyl]-2-fluorobenzonitrile has a molecular weight of 261.33 g/mol, XLogP of 3.03, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,5-dimethylpyrazol-3-yl)sulfanylmethyl]-2-fluorobenzonitrile is sourced from PubChem (CID 107118334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).