4-fluoro-3-[(1-methylpyrazol-4-yl)sulfanylmethyl]benzonitrile

C12H10FN3S — CID 61385273

IUPAC4-fluoro-3-[(1-methylpyrazol-4-yl)sulfanylmethyl]benzonitrile
SMILESCn1cc(SCc2cc(C#N)ccc2F)cn1
InChIInChI=1S/C12H10FN3S/c1-16-7-11(6-15-16)17-8-10-4-9(5-14)2-3-12(10)13/h2-4,6-7H,8H2,1H3
InChIKeyZMAGTOLQBUJWOH-UHFFFAOYSA-N
MW247.30 g/mol
LogP2.72
Rot. Bonds3

About 4-fluoro-3-[(1-methylpyrazol-4-yl)sulfanylmethyl]benzonitrile

4-fluoro-3-[(1-methylpyrazol-4-yl)sulfanylmethyl]benzonitrile (PubChem CID 61385273) has the molecular formula C12H10FN3S and a molecular weight of 247.30 g/mol. Its IUPAC name is 4-fluoro-3-[(1-methylpyrazol-4-yl)sulfanylmethyl]benzonitrile.

Molecular Properties

Compound Name4-fluoro-3-[(1-methylpyrazol-4-yl)sulfanylmethyl]benzonitrile
PubChem CID61385273
Molecular FormulaC12H10FN3S
Molecular Weight247.30 g/mol
Exact Mass247.06
IUPAC Name4-fluoro-3-[(1-methylpyrazol-4-yl)sulfanylmethyl]benzonitrile
SMILESCn1cc(SCc2cc(C#N)ccc2F)cn1
InChIInChI=1S/C12H10FN3S/c1-16-7-11(6-15-16)17-8-10-4-9(5-14)2-3-12(10)13/h2-4,6-7H,8H2,1H3
InChIKeyZMAGTOLQBUJWOH-UHFFFAOYSA-N
XLogP2.72
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.30
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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3-[(3-aminophenyl)sulfanylmethyl]-4-fluorobenzonitrile
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3-[(2-amino-5-methylphenyl)sulfanylmethyl]-4-fluorobenzonitrile
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4-fluoro-2-[(1-methylpyrazol-4-yl)sulfanylmethyl]benzoic acid
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4-fluoro-3-[(4-methylpiperazin-1-yl)methyl]benzonitrile
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3-(butan-2-ylsulfanylmethyl)-4-fluorobenzonitrile
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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-[(1-methylpyrazol-4-yl)sulfanylmethyl]benzonitrile?
The IUPAC name of 4-fluoro-3-[(1-methylpyrazol-4-yl)sulfanylmethyl]benzonitrile (CID 61385273) is 4-fluoro-3-[(1-methylpyrazol-4-yl)sulfanylmethyl]benzonitrile.
What is the SMILES notation for 4-fluoro-3-[(1-methylpyrazol-4-yl)sulfanylmethyl]benzonitrile?
The canonical SMILES for 4-fluoro-3-[(1-methylpyrazol-4-yl)sulfanylmethyl]benzonitrile is Cn1cc(SCc2cc(C#N)ccc2F)cn1.
What is the InChIKey of 4-fluoro-3-[(1-methylpyrazol-4-yl)sulfanylmethyl]benzonitrile?
The InChIKey is ZMAGTOLQBUJWOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10FN3S/c1-16-7-11(6-15-16)17-8-10-4-9(5-14)2-3-12(10)13/h2-4,6-7H,8H2,1H3.
What are the key properties of 4-fluoro-3-[(1-methylpyrazol-4-yl)sulfanylmethyl]benzonitrile?
4-fluoro-3-[(1-methylpyrazol-4-yl)sulfanylmethyl]benzonitrile has a molecular weight of 247.30 g/mol, XLogP of 2.72, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-[(1-methylpyrazol-4-yl)sulfanylmethyl]benzonitrile is sourced from PubChem (CID 61385273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).