2-benzylsulfanyl-6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxypyridine-4-carbonitrile

C18H13F3N4OS — CID 139767301

IUPAC2-benzylsulfanyl-6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxypyridine-4-carbonitrile
SMILESCn1nc(C(F)(F)F)cc1Oc1cc(C#N)cc(SCc2ccccc2)n1
InChIInChI=1S/C18H13F3N4OS/c1-25-17(9-14(24-25)18(19,20)21)26-15-7-13(10-22)8-16(23-15)27-11-12-5-3-2-4-6-12/h2-9H,11H2,1H3
InChIKeyIVRNQWUNQKEKHN-UHFFFAOYSA-N
MW390.39 g/mol
LogP4.79
Rot. Bonds5

About 2-benzylsulfanyl-6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxypyridine-4-carbonitrile

2-benzylsulfanyl-6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxypyridine-4-carbonitrile (PubChem CID 139767301) has the molecular formula C18H13F3N4OS and a molecular weight of 390.39 g/mol. Its IUPAC name is 2-benzylsulfanyl-6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxypyridine-4-carbonitrile.

Molecular Properties

Compound Name2-benzylsulfanyl-6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxypyridine-4-carbonitrile
PubChem CID139767301
Molecular FormulaC18H13F3N4OS
Molecular Weight390.39 g/mol
Exact Mass390.08
IUPAC Name2-benzylsulfanyl-6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxypyridine-4-carbonitrile
SMILESCn1nc(C(F)(F)F)cc1Oc1cc(C#N)cc(SCc2ccccc2)n1
InChIInChI=1S/C18H13F3N4OS/c1-25-17(9-14(24-25)18(19,20)21)26-15-7-13(10-22)8-16(23-15)27-11-12-5-3-2-4-6-12/h2-9H,11H2,1H3
InChIKeyIVRNQWUNQKEKHN-UHFFFAOYSA-N
XLogP4.79
TPSA63.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.39
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-6-phenylmethoxypyridine-4-carbonitrile
CID 18625328
4-benzylsulfanyl-2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxy-3H-pyridine-4-carbonitrile
CID 154173357
4-methoxy-2,6-bis[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxy]pyridine
CID 22572630
4-methoxy-2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxy-6-[1-(trifluoromethylsulfanyl)propoxy]pyridine
CID 90766174
4-methyl-2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxy-6-(4,4,4-trifluoro-3-methylbutoxy)pyridine
CID 22572644
4-methyl-2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxy-6-[1-(trifluoromethylsulfanyl)prop-1-enoxy]pyridine
CID 90876690
2-(3-phenylphenoxy)-6-(trifluoromethyl)pyridine-4-carbonitrile
CID 122517057
4-[(2,6-dimethylpyrimidin-4-yl)sulfanylmethyl]benzonitrile
CID 31905536
5-methyl-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxypyridazine
CID 19436808
2-[3-(2-oxo-1-pyridinyl)phenoxy]-6-(trifluoromethyl)pyridine-4-carbonitrile
CID 122536350
2-[[3-(2,2,2-trifluoroethoxy)phenyl]methylsulfanyl]pyridine-4-carbonitrile
CID 60541501
4-benzylsulfanyl-2-(trifluoromethyl)pyrimidine
CID 157209336

Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanyl-6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxypyridine-4-carbonitrile?
The IUPAC name of 2-benzylsulfanyl-6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxypyridine-4-carbonitrile (CID 139767301) is 2-benzylsulfanyl-6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxypyridine-4-carbonitrile.
What is the SMILES notation for 2-benzylsulfanyl-6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxypyridine-4-carbonitrile?
The canonical SMILES for 2-benzylsulfanyl-6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxypyridine-4-carbonitrile is Cn1nc(C(F)(F)F)cc1Oc1cc(C#N)cc(SCc2ccccc2)n1.
What is the InChIKey of 2-benzylsulfanyl-6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxypyridine-4-carbonitrile?
The InChIKey is IVRNQWUNQKEKHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F3N4OS/c1-25-17(9-14(24-25)18(19,20)21)26-15-7-13(10-22)8-16(23-15)27-11-12-5-3-2-4-6-12/h2-9H,11H2,1H3.
What are the key properties of 2-benzylsulfanyl-6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxypyridine-4-carbonitrile?
2-benzylsulfanyl-6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxypyridine-4-carbonitrile has a molecular weight of 390.39 g/mol, XLogP of 4.79, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanyl-6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxypyridine-4-carbonitrile is sourced from PubChem (CID 139767301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).