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

C16H17FN4S — CID 164914604

IUPAC3-fluoro-4-[(1-piperidin-4-ylpyrazol-3-yl)sulfanylmethyl]benzonitrile
SMILESN#Cc1ccc(CSc2ccn(C3CCNCC3)n2)c(F)c1
InChIInChI=1S/C16H17FN4S/c17-15-9-12(10-18)1-2-13(15)11-22-16-5-8-21(20-16)14-3-6-19-7-4-14/h1-2,5,8-9,14,19H,3-4,6-7,11H2
InChIKeyYNAJSIWTLHGJIF-UHFFFAOYSA-N
MW316.40 g/mol
LogP3.11
Rot. Bonds4

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

3-fluoro-4-[(1-piperidin-4-ylpyrazol-3-yl)sulfanylmethyl]benzonitrile (PubChem CID 164914604) has the molecular formula C16H17FN4S and a molecular weight of 316.40 g/mol. Its IUPAC name is 3-fluoro-4-[(1-piperidin-4-ylpyrazol-3-yl)sulfanylmethyl]benzonitrile.

Molecular Properties

Compound Name3-fluoro-4-[(1-piperidin-4-ylpyrazol-3-yl)sulfanylmethyl]benzonitrile
PubChem CID164914604
Molecular FormulaC16H17FN4S
Molecular Weight316.40 g/mol
Exact Mass316.12
IUPAC Name3-fluoro-4-[(1-piperidin-4-ylpyrazol-3-yl)sulfanylmethyl]benzonitrile
SMILESN#Cc1ccc(CSc2ccn(C3CCNCC3)n2)c(F)c1
InChIInChI=1S/C16H17FN4S/c17-15-9-12(10-18)1-2-13(15)11-22-16-5-8-21(20-16)14-3-6-19-7-4-14/h1-2,5,8-9,14,19H,3-4,6-7,11H2
InChIKeyYNAJSIWTLHGJIF-UHFFFAOYSA-N
XLogP3.11
TPSA53.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[(1-piperidin-4-ylpyrazol-3-yl)sulfanylmethyl]benzonitrile?
The IUPAC name of 3-fluoro-4-[(1-piperidin-4-ylpyrazol-3-yl)sulfanylmethyl]benzonitrile (CID 164914604) is 3-fluoro-4-[(1-piperidin-4-ylpyrazol-3-yl)sulfanylmethyl]benzonitrile.
What is the SMILES notation for 3-fluoro-4-[(1-piperidin-4-ylpyrazol-3-yl)sulfanylmethyl]benzonitrile?
The canonical SMILES for 3-fluoro-4-[(1-piperidin-4-ylpyrazol-3-yl)sulfanylmethyl]benzonitrile is N#Cc1ccc(CSc2ccn(C3CCNCC3)n2)c(F)c1.
What is the InChIKey of 3-fluoro-4-[(1-piperidin-4-ylpyrazol-3-yl)sulfanylmethyl]benzonitrile?
The InChIKey is YNAJSIWTLHGJIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17FN4S/c17-15-9-12(10-18)1-2-13(15)11-22-16-5-8-21(20-16)14-3-6-19-7-4-14/h1-2,5,8-9,14,19H,3-4,6-7,11H2.
What are the key properties of 3-fluoro-4-[(1-piperidin-4-ylpyrazol-3-yl)sulfanylmethyl]benzonitrile?
3-fluoro-4-[(1-piperidin-4-ylpyrazol-3-yl)sulfanylmethyl]benzonitrile has a molecular weight of 316.40 g/mol, XLogP of 3.11, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[(1-piperidin-4-ylpyrazol-3-yl)sulfanylmethyl]benzonitrile is sourced from PubChem (CID 164914604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).