2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxy-6-[5-(trifluoromethyl)thiophen-2-yl]pyridine-4-carbonitrile

C16H8F6N4OS — CID 54198200

IUPAC2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxy-6-[5-(trifluoromethyl)thiophen-2-yl]pyridine-4-carbonitrile
SMILESCn1nc(C(F)(F)F)cc1Oc1cc(C#N)cc(-c2ccc(C(F)(F)F)s2)n1
InChIInChI=1S/C16H8F6N4OS/c1-26-14(6-11(25-26)15(17,18)19)27-13-5-8(7-23)4-9(24-13)10-2-3-12(28-10)16(20,21)22/h2-6H,1H3
InChIKeyPNIZIFMNWDHVPF-UHFFFAOYSA-N
MW418.32 g/mol
LogP5.25
Rot. Bonds3

About 2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxy-6-[5-(trifluoromethyl)thiophen-2-yl]pyridine-4-carbonitrile

2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxy-6-[5-(trifluoromethyl)thiophen-2-yl]pyridine-4-carbonitrile (PubChem CID 54198200) has the molecular formula C16H8F6N4OS and a molecular weight of 418.32 g/mol. Its IUPAC name is 2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxy-6-[5-(trifluoromethyl)thiophen-2-yl]pyridine-4-carbonitrile.

Molecular Properties

Compound Name2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxy-6-[5-(trifluoromethyl)thiophen-2-yl]pyridine-4-carbonitrile
PubChem CID54198200
Molecular FormulaC16H8F6N4OS
Molecular Weight418.32 g/mol
Exact Mass418.03
IUPAC Name2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxy-6-[5-(trifluoromethyl)thiophen-2-yl]pyridine-4-carbonitrile
SMILESCn1nc(C(F)(F)F)cc1Oc1cc(C#N)cc(-c2ccc(C(F)(F)F)s2)n1
InChIInChI=1S/C16H8F6N4OS/c1-26-14(6-11(25-26)15(17,18)19)27-13-5-8(7-23)4-9(24-13)10-2-3-12(28-10)16(20,21)22/h2-6H,1H3
InChIKeyPNIZIFMNWDHVPF-UHFFFAOYSA-N
XLogP5.25
TPSA63.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.32
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxy-6-[5-(trifluoromethyl)thiophen-2-yl]pyridine-4-carbonitrile?
The IUPAC name of 2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxy-6-[5-(trifluoromethyl)thiophen-2-yl]pyridine-4-carbonitrile (CID 54198200) is 2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxy-6-[5-(trifluoromethyl)thiophen-2-yl]pyridine-4-carbonitrile.
What is the SMILES notation for 2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxy-6-[5-(trifluoromethyl)thiophen-2-yl]pyridine-4-carbonitrile?
The canonical SMILES for 2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxy-6-[5-(trifluoromethyl)thiophen-2-yl]pyridine-4-carbonitrile is Cn1nc(C(F)(F)F)cc1Oc1cc(C#N)cc(-c2ccc(C(F)(F)F)s2)n1.
What is the InChIKey of 2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxy-6-[5-(trifluoromethyl)thiophen-2-yl]pyridine-4-carbonitrile?
The InChIKey is PNIZIFMNWDHVPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H8F6N4OS/c1-26-14(6-11(25-26)15(17,18)19)27-13-5-8(7-23)4-9(24-13)10-2-3-12(28-10)16(20,21)22/h2-6H,1H3.
What are the key properties of 2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxy-6-[5-(trifluoromethyl)thiophen-2-yl]pyridine-4-carbonitrile?
2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxy-6-[5-(trifluoromethyl)thiophen-2-yl]pyridine-4-carbonitrile has a molecular weight of 418.32 g/mol, XLogP of 5.25, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxy-6-[5-(trifluoromethyl)thiophen-2-yl]pyridine-4-carbonitrile is sourced from PubChem (CID 54198200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).