4-bromo-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxybenzonitrile

C12H7BrF3N3O — CID 156891442

IUPAC4-bromo-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxybenzonitrile
SMILESCn1nc(C(F)(F)F)cc1Oc1cc(C#N)ccc1Br
InChIInChI=1S/C12H7BrF3N3O/c1-19-11(5-10(18-19)12(14,15)16)20-9-4-7(6-17)2-3-8(9)13/h2-5H,1H3
InChIKeySTVXOPZFJPOTER-UHFFFAOYSA-N
MW346.11 g/mol
LogP3.87
Rot. Bonds2

About 4-bromo-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxybenzonitrile

4-bromo-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxybenzonitrile (PubChem CID 156891442) has the molecular formula C12H7BrF3N3O and a molecular weight of 346.11 g/mol. Its IUPAC name is 4-bromo-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxybenzonitrile.

Molecular Properties

Compound Name4-bromo-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxybenzonitrile
PubChem CID156891442
Molecular FormulaC12H7BrF3N3O
Molecular Weight346.11 g/mol
Exact Mass344.97
IUPAC Name4-bromo-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxybenzonitrile
SMILESCn1nc(C(F)(F)F)cc1Oc1cc(C#N)ccc1Br
InChIInChI=1S/C12H7BrF3N3O/c1-19-11(5-10(18-19)12(14,15)16)20-9-4-7(6-17)2-3-8(9)13/h2-5H,1H3
InChIKeySTVXOPZFJPOTER-UHFFFAOYSA-N
XLogP3.87
TPSA50.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.11
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxybenzonitrile?
The IUPAC name of 4-bromo-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxybenzonitrile (CID 156891442) is 4-bromo-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxybenzonitrile.
What is the SMILES notation for 4-bromo-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxybenzonitrile?
The canonical SMILES for 4-bromo-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxybenzonitrile is Cn1nc(C(F)(F)F)cc1Oc1cc(C#N)ccc1Br.
What is the InChIKey of 4-bromo-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxybenzonitrile?
The InChIKey is STVXOPZFJPOTER-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7BrF3N3O/c1-19-11(5-10(18-19)12(14,15)16)20-9-4-7(6-17)2-3-8(9)13/h2-5H,1H3.
What are the key properties of 4-bromo-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxybenzonitrile?
4-bromo-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxybenzonitrile has a molecular weight of 346.11 g/mol, XLogP of 3.87, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxybenzonitrile is sourced from PubChem (CID 156891442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).