4-benzylsulfanyl-2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxy-3H-pyridine-4-carbonitrile

C18H15F3N4OS — CID 154173357

IUPAC4-benzylsulfanyl-2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxy-3H-pyridine-4-carbonitrile
SMILESCn1nc(C(F)(F)F)cc1OC1=NC=CC(C#N)(SCc2ccccc2)C1
InChIInChI=1S/C18H15F3N4OS/c1-25-16(9-14(24-25)18(19,20)21)26-15-10-17(12-22,7-8-23-15)27-11-13-5-3-2-4-6-13/h2-9H,10-11H2,1H3
InChIKeyLANHWVGKWUZYAQ-UHFFFAOYSA-N
MW392.41 g/mol
LogP4.33
Rot. Bonds4

About 4-benzylsulfanyl-2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxy-3H-pyridine-4-carbonitrile

4-benzylsulfanyl-2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxy-3H-pyridine-4-carbonitrile (PubChem CID 154173357) has the molecular formula C18H15F3N4OS and a molecular weight of 392.41 g/mol. Its IUPAC name is 4-benzylsulfanyl-2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxy-3H-pyridine-4-carbonitrile.

Molecular Properties

Compound Name4-benzylsulfanyl-2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxy-3H-pyridine-4-carbonitrile
PubChem CID154173357
Molecular FormulaC18H15F3N4OS
Molecular Weight392.41 g/mol
Exact Mass392.09
IUPAC Name4-benzylsulfanyl-2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxy-3H-pyridine-4-carbonitrile
SMILESCn1nc(C(F)(F)F)cc1OC1=NC=CC(C#N)(SCc2ccccc2)C1
InChIInChI=1S/C18H15F3N4OS/c1-25-16(9-14(24-25)18(19,20)21)26-15-10-17(12-22,7-8-23-15)27-11-13-5-3-2-4-6-13/h2-9H,10-11H2,1H3
InChIKeyLANHWVGKWUZYAQ-UHFFFAOYSA-N
XLogP4.33
TPSA63.20 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.41
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-benzylsulfanyl-6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxypyridine-4-carbonitrile
CID 139767301
5-methoxy-1-phenyl-3-(trifluoromethyl)pyrazole
CID 22731897
4-methoxy-2,6-bis[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxy]pyridine
CID 22572630
5-ethoxy-1-phenyl-3-(trifluoromethyl)pyrazole
CID 121014903
2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-6-phenylmethoxypyridine-4-carbonitrile
CID 18625328
1-[[2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]methyl]-2-phenylhydrazine
CID 169386944
[1-methyl-3-(trifluoromethyl)pyrazol-5-yl] 2-chlorobenzoate
CID 2807373
2-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxymethyl]-6-[3-(trifluoromethyl)phenoxy]pyridine
CID 18974774
5-methyl-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxypyridazine
CID 19436808
[1-methyl-3-(trifluoromethyl)pyrazol-5-yl] 4-(trifluoromethyl)benzenesulfonate
CID 2807897
(Z)-N-ethoxy-2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxy-1-[3-(trifluoromethyl)phenyl]ethanimine
CID 175955178
benzyl N'-[[2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]methylideneamino]carbamimidothioate
CID 168613567

Frequently Asked Questions

What is the IUPAC name of 4-benzylsulfanyl-2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxy-3H-pyridine-4-carbonitrile?
The IUPAC name of 4-benzylsulfanyl-2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxy-3H-pyridine-4-carbonitrile (CID 154173357) is 4-benzylsulfanyl-2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxy-3H-pyridine-4-carbonitrile.
What is the SMILES notation for 4-benzylsulfanyl-2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxy-3H-pyridine-4-carbonitrile?
The canonical SMILES for 4-benzylsulfanyl-2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxy-3H-pyridine-4-carbonitrile is Cn1nc(C(F)(F)F)cc1OC1=NC=CC(C#N)(SCc2ccccc2)C1.
What is the InChIKey of 4-benzylsulfanyl-2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxy-3H-pyridine-4-carbonitrile?
The InChIKey is LANHWVGKWUZYAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F3N4OS/c1-25-16(9-14(24-25)18(19,20)21)26-15-10-17(12-22,7-8-23-15)27-11-13-5-3-2-4-6-13/h2-9H,10-11H2,1H3.
What are the key properties of 4-benzylsulfanyl-2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxy-3H-pyridine-4-carbonitrile?
4-benzylsulfanyl-2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxy-3H-pyridine-4-carbonitrile has a molecular weight of 392.41 g/mol, XLogP of 4.33, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzylsulfanyl-2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxy-3H-pyridine-4-carbonitrile is sourced from PubChem (CID 154173357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).