4-[2-[5-[(R)-ethenylsulfinyl]-2-pyridinyl]-5-methyl-3-oxo-1H-pyrazol-4-yl]benzonitrile

C18H14N4O2S — CID 166754627

IUPAC4-[2-[5-[(R)-ethenylsulfinyl]-2-pyridinyl]-5-methyl-3-oxo-1H-pyrazol-4-yl]benzonitrile
SMILESC=C[S@@](=O)c1ccc(-n2[nH]c(C)c(-c3ccc(C#N)cc3)c2=O)nc1
InChIInChI=1S/C18H14N4O2S/c1-3-25(24)15-8-9-16(20-11-15)22-18(23)17(12(2)21-22)14-6-4-13(10-19)5-7-14/h3-9,11,21H,1H2,2H3/t25-/m1/s1
InChIKeyAWDWWAWIBPIHKQ-RUZDIDTESA-N
MW350.40 g/mol
LogP2.66
Rot. Bonds4

About 4-[2-[5-[(R)-ethenylsulfinyl]-2-pyridinyl]-5-methyl-3-oxo-1H-pyrazol-4-yl]benzonitrile

4-[2-[5-[(R)-ethenylsulfinyl]-2-pyridinyl]-5-methyl-3-oxo-1H-pyrazol-4-yl]benzonitrile (PubChem CID 166754627) has the molecular formula C18H14N4O2S and a molecular weight of 350.40 g/mol. Its IUPAC name is 4-[2-[5-[(R)-ethenylsulfinyl]-2-pyridinyl]-5-methyl-3-oxo-1H-pyrazol-4-yl]benzonitrile.

Molecular Properties

Compound Name4-[2-[5-[(R)-ethenylsulfinyl]-2-pyridinyl]-5-methyl-3-oxo-1H-pyrazol-4-yl]benzonitrile
PubChem CID166754627
Molecular FormulaC18H14N4O2S
Molecular Weight350.40 g/mol
Exact Mass350.08
IUPAC Name4-[2-[5-[(R)-ethenylsulfinyl]-2-pyridinyl]-5-methyl-3-oxo-1H-pyrazol-4-yl]benzonitrile
SMILESC=C[S@@](=O)c1ccc(-n2[nH]c(C)c(-c3ccc(C#N)cc3)c2=O)nc1
InChIInChI=1S/C18H14N4O2S/c1-3-25(24)15-8-9-16(20-11-15)22-18(23)17(12(2)21-22)14-6-4-13(10-19)5-7-14/h3-9,11,21H,1H2,2H3/t25-/m1/s1
InChIKeyAWDWWAWIBPIHKQ-RUZDIDTESA-N
XLogP2.66
TPSA91.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.40
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-Methyl-4-phenyl-1-(pyridin-2-yl)-1h-pyrazol-5-ol
CID 13590499
1-hydroxy-2-pyridin-2-yl-4,5-dihydro-2H-benzo[e]indazole-7-carbonitrile
CID 25016370
5-methyl-2-pyridin-2-yl-4-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one
CID 25096820
4-(5-Hydroxy-3-methyl-1-(pyridin-2-yl)-1h-pyrazol-4-yl)benzonitrile
CID 25097581
4-[2-(5-acetyl-2-pyridinyl)-3-oxo-1H-pyrazol-4-yl]benzonitrile
CID 135129723
N-[6-[4-(4-cyanophenyl)-3-oxo-1H-pyrazol-2-yl]-3-pyridinyl]propanamide
CID 156860279
4-[2-(5-methylsulfonyl-2-pyridinyl)-3-oxo-1H-pyrazol-4-yl]benzonitrile
CID 156860285
4-[3-oxo-2-[5-(1,3-thiazol-2-yl)-2-pyridinyl]-1H-pyrazol-4-yl]benzonitrile
CID 156860300
Hif-phd-IN-2
CID 156860307
4-benzyl-5-methyl-2-pyridin-2-yl-1H-pyrazol-3-one
CID 46834606
US10407409, Example 80
CID 117600783
US10407409, Example 266
CID 117601075

Frequently Asked Questions

What is the IUPAC name of 4-[2-[5-[(R)-ethenylsulfinyl]-2-pyridinyl]-5-methyl-3-oxo-1H-pyrazol-4-yl]benzonitrile?
The IUPAC name of 4-[2-[5-[(R)-ethenylsulfinyl]-2-pyridinyl]-5-methyl-3-oxo-1H-pyrazol-4-yl]benzonitrile (CID 166754627) is 4-[2-[5-[(R)-ethenylsulfinyl]-2-pyridinyl]-5-methyl-3-oxo-1H-pyrazol-4-yl]benzonitrile.
What is the SMILES notation for 4-[2-[5-[(R)-ethenylsulfinyl]-2-pyridinyl]-5-methyl-3-oxo-1H-pyrazol-4-yl]benzonitrile?
The canonical SMILES for 4-[2-[5-[(R)-ethenylsulfinyl]-2-pyridinyl]-5-methyl-3-oxo-1H-pyrazol-4-yl]benzonitrile is C=C[S@@](=O)c1ccc(-n2[nH]c(C)c(-c3ccc(C#N)cc3)c2=O)nc1.
What is the InChIKey of 4-[2-[5-[(R)-ethenylsulfinyl]-2-pyridinyl]-5-methyl-3-oxo-1H-pyrazol-4-yl]benzonitrile?
The InChIKey is AWDWWAWIBPIHKQ-RUZDIDTESA-N. The full InChI is InChI=1S/C18H14N4O2S/c1-3-25(24)15-8-9-16(20-11-15)22-18(23)17(12(2)21-22)14-6-4-13(10-19)5-7-14/h3-9,11,21H,1H2,2H3/t25-/m1/s1.
What are the key properties of 4-[2-[5-[(R)-ethenylsulfinyl]-2-pyridinyl]-5-methyl-3-oxo-1H-pyrazol-4-yl]benzonitrile?
4-[2-[5-[(R)-ethenylsulfinyl]-2-pyridinyl]-5-methyl-3-oxo-1H-pyrazol-4-yl]benzonitrile has a molecular weight of 350.40 g/mol, XLogP of 2.66, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[5-[(R)-ethenylsulfinyl]-2-pyridinyl]-5-methyl-3-oxo-1H-pyrazol-4-yl]benzonitrile is sourced from PubChem (CID 166754627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).