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

C18H10F6N4O — CID 11732374

IUPAC2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxy-6-[4-(trifluoromethyl)phenyl]pyridine-4-carbonitrile
SMILESCn1nc(C(F)(F)F)cc1Oc1cc(C#N)cc(-c2ccc(C(F)(F)F)cc2)n1
InChIInChI=1S/C18H10F6N4O/c1-28-16(8-14(27-28)18(22,23)24)29-15-7-10(9-25)6-13(26-15)11-2-4-12(5-3-11)17(19,20)21/h2-8H,1H3
InChIKeyZTIVZABBGNGTGQ-UHFFFAOYSA-N
MW412.29 g/mol
LogP5.18
Rot. Bonds3

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

2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxy-6-[4-(trifluoromethyl)phenyl]pyridine-4-carbonitrile (PubChem CID 11732374) has the molecular formula C18H10F6N4O and a molecular weight of 412.29 g/mol. Its IUPAC name is 2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxy-6-[4-(trifluoromethyl)phenyl]pyridine-4-carbonitrile.

Molecular Properties

Compound Name2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxy-6-[4-(trifluoromethyl)phenyl]pyridine-4-carbonitrile
PubChem CID11732374
Molecular FormulaC18H10F6N4O
Molecular Weight412.29 g/mol
Exact Mass412.08
IUPAC Name2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxy-6-[4-(trifluoromethyl)phenyl]pyridine-4-carbonitrile
SMILESCn1nc(C(F)(F)F)cc1Oc1cc(C#N)cc(-c2ccc(C(F)(F)F)cc2)n1
InChIInChI=1S/C18H10F6N4O/c1-28-16(8-14(27-28)18(22,23)24)29-15-7-10(9-25)6-13(26-15)11-2-4-12(5-3-11)17(19,20)21/h2-8H,1H3
InChIKeyZTIVZABBGNGTGQ-UHFFFAOYSA-N
XLogP5.18
TPSA63.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.29
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxy-6-[4-(trifluoromethyl)phenyl]pyridine-4-carbonitrile?
The IUPAC name of 2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxy-6-[4-(trifluoromethyl)phenyl]pyridine-4-carbonitrile (CID 11732374) is 2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxy-6-[4-(trifluoromethyl)phenyl]pyridine-4-carbonitrile.
What is the SMILES notation for 2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxy-6-[4-(trifluoromethyl)phenyl]pyridine-4-carbonitrile?
The canonical SMILES for 2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxy-6-[4-(trifluoromethyl)phenyl]pyridine-4-carbonitrile is Cn1nc(C(F)(F)F)cc1Oc1cc(C#N)cc(-c2ccc(C(F)(F)F)cc2)n1.
What is the InChIKey of 2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxy-6-[4-(trifluoromethyl)phenyl]pyridine-4-carbonitrile?
The InChIKey is ZTIVZABBGNGTGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H10F6N4O/c1-28-16(8-14(27-28)18(22,23)24)29-15-7-10(9-25)6-13(26-15)11-2-4-12(5-3-11)17(19,20)21/h2-8H,1H3.
What are the key properties of 2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxy-6-[4-(trifluoromethyl)phenyl]pyridine-4-carbonitrile?
2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxy-6-[4-(trifluoromethyl)phenyl]pyridine-4-carbonitrile has a molecular weight of 412.29 g/mol, XLogP of 5.18, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxy-6-[4-(trifluoromethyl)phenyl]pyridine-4-carbonitrile is sourced from PubChem (CID 11732374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).