4-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-5-fluoro-2-methoxybenzonitrile

C13H8ClF4N3O — CID 67588025

IUPAC4-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-5-fluoro-2-methoxybenzonitrile
SMILESCOc1cc(-c2nn(C)c(C(F)(F)F)c2Cl)c(F)cc1C#N
InChIInChI=1S/C13H8ClF4N3O/c1-21-12(13(16,17)18)10(14)11(20-21)7-4-9(22-2)6(5-19)3-8(7)15/h3-4H,1-2H3
InChIKeyYGVUXMAZBOVOPK-UHFFFAOYSA-N
MW333.67 g/mol
LogP3.78
Rot. Bonds2

About 4-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-5-fluoro-2-methoxybenzonitrile

4-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-5-fluoro-2-methoxybenzonitrile (PubChem CID 67588025) has the molecular formula C13H8ClF4N3O and a molecular weight of 333.67 g/mol. Its IUPAC name is 4-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-5-fluoro-2-methoxybenzonitrile.

Molecular Properties

Compound Name4-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-5-fluoro-2-methoxybenzonitrile
PubChem CID67588025
Molecular FormulaC13H8ClF4N3O
Molecular Weight333.67 g/mol
Exact Mass333.03
IUPAC Name4-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-5-fluoro-2-methoxybenzonitrile
SMILESCOc1cc(-c2nn(C)c(C(F)(F)F)c2Cl)c(F)cc1C#N
InChIInChI=1S/C13H8ClF4N3O/c1-21-12(13(16,17)18)10(14)11(20-21)7-4-9(22-2)6(5-19)3-8(7)15/h3-4H,1-2H3
InChIKeyYGVUXMAZBOVOPK-UHFFFAOYSA-N
XLogP3.78
TPSA50.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.67
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-5-fluoro-2-methoxybenzonitrile?
The IUPAC name of 4-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-5-fluoro-2-methoxybenzonitrile (CID 67588025) is 4-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-5-fluoro-2-methoxybenzonitrile.
What is the SMILES notation for 4-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-5-fluoro-2-methoxybenzonitrile?
The canonical SMILES for 4-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-5-fluoro-2-methoxybenzonitrile is COc1cc(-c2nn(C)c(C(F)(F)F)c2Cl)c(F)cc1C#N.
What is the InChIKey of 4-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-5-fluoro-2-methoxybenzonitrile?
The InChIKey is YGVUXMAZBOVOPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8ClF4N3O/c1-21-12(13(16,17)18)10(14)11(20-21)7-4-9(22-2)6(5-19)3-8(7)15/h3-4H,1-2H3.
What are the key properties of 4-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-5-fluoro-2-methoxybenzonitrile?
4-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-5-fluoro-2-methoxybenzonitrile has a molecular weight of 333.67 g/mol, XLogP of 3.78, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-5-fluoro-2-methoxybenzonitrile is sourced from PubChem (CID 67588025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).