2-[(2,5-dimethylpyrazol-3-yl)sulfanylmethyl]-4-fluorobenzonitrile

C13H12FN3S — CID 114014499

IUPAC2-[(2,5-dimethylpyrazol-3-yl)sulfanylmethyl]-4-fluorobenzonitrile
SMILESCc1cc(SCc2cc(F)ccc2C#N)n(C)n1
InChIInChI=1S/C13H12FN3S/c1-9-5-13(17(2)16-9)18-8-11-6-12(14)4-3-10(11)7-15/h3-6H,8H2,1-2H3
InChIKeyURKXNXMSNSXKDW-UHFFFAOYSA-N
MW261.33 g/mol
LogP3.03
Rot. Bonds3

About 2-[(2,5-dimethylpyrazol-3-yl)sulfanylmethyl]-4-fluorobenzonitrile

2-[(2,5-dimethylpyrazol-3-yl)sulfanylmethyl]-4-fluorobenzonitrile (PubChem CID 114014499) has the molecular formula C13H12FN3S and a molecular weight of 261.33 g/mol. Its IUPAC name is 2-[(2,5-dimethylpyrazol-3-yl)sulfanylmethyl]-4-fluorobenzonitrile.

Molecular Properties

Compound Name2-[(2,5-dimethylpyrazol-3-yl)sulfanylmethyl]-4-fluorobenzonitrile
PubChem CID114014499
Molecular FormulaC13H12FN3S
Molecular Weight261.33 g/mol
Exact Mass261.07
IUPAC Name2-[(2,5-dimethylpyrazol-3-yl)sulfanylmethyl]-4-fluorobenzonitrile
SMILESCc1cc(SCc2cc(F)ccc2C#N)n(C)n1
InChIInChI=1S/C13H12FN3S/c1-9-5-13(17(2)16-9)18-8-11-6-12(14)4-3-10(11)7-15/h3-6H,8H2,1-2H3
InChIKeyURKXNXMSNSXKDW-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

3-[(2,5-dimethylpyrazol-3-yl)sulfanylmethyl]-2-fluorobenzonitrile
CID 107118334
[2-[(2,5-dimethylpyrazol-3-yl)sulfanylmethyl]-5-fluorophenyl]methanamine
CID 63289695
2-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-fluorobenzonitrile
CID 103759983
4-fluoro-2-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzonitrile
CID 113256504
3-chloro-4-[(2,5-dimethylpyrazol-3-yl)sulfanylmethyl]benzonitrile
CID 102668396
4-fluoro-2-[(2-hydroxyphenyl)sulfanylmethyl]benzonitrile
CID 64765962
4-fluoro-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]benzonitrile
CID 103760277
3-[4-[(2,5-dimethylpyrazol-3-yl)sulfanylmethyl]-3-fluorophenyl]prop-2-yn-1-ol
CID 62404831
3-[4-[(2,5-dimethylpyrazol-3-yl)sulfanylmethyl]-3-fluorophenyl]prop-2-yn-1-amine
CID 62403587
4-[(2,5-dimethylpyrazol-3-yl)sulfanylmethyl]-3-fluoro-N'-hydroxybenzenecarboximidamide
CID 76943324
4-fluoro-2-[(5-methylpyrazin-2-yl)methyl]benzonitrile
CID 166100346
2-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-4-fluorobenzonitrile
CID 103760325

Frequently Asked Questions

What is the IUPAC name of 2-[(2,5-dimethylpyrazol-3-yl)sulfanylmethyl]-4-fluorobenzonitrile?
The IUPAC name of 2-[(2,5-dimethylpyrazol-3-yl)sulfanylmethyl]-4-fluorobenzonitrile (CID 114014499) is 2-[(2,5-dimethylpyrazol-3-yl)sulfanylmethyl]-4-fluorobenzonitrile.
What is the SMILES notation for 2-[(2,5-dimethylpyrazol-3-yl)sulfanylmethyl]-4-fluorobenzonitrile?
The canonical SMILES for 2-[(2,5-dimethylpyrazol-3-yl)sulfanylmethyl]-4-fluorobenzonitrile is Cc1cc(SCc2cc(F)ccc2C#N)n(C)n1.
What is the InChIKey of 2-[(2,5-dimethylpyrazol-3-yl)sulfanylmethyl]-4-fluorobenzonitrile?
The InChIKey is URKXNXMSNSXKDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12FN3S/c1-9-5-13(17(2)16-9)18-8-11-6-12(14)4-3-10(11)7-15/h3-6H,8H2,1-2H3.
What are the key properties of 2-[(2,5-dimethylpyrazol-3-yl)sulfanylmethyl]-4-fluorobenzonitrile?
2-[(2,5-dimethylpyrazol-3-yl)sulfanylmethyl]-4-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 2-[(2,5-dimethylpyrazol-3-yl)sulfanylmethyl]-4-fluorobenzonitrile is sourced from PubChem (CID 114014499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).