3-(3-bromophenyl)-1-ethyl-5-[4-(trifluoromethyl)phenoxy]pyrazole

C18H14BrF3N2O — CID 67111295

IUPAC3-(3-bromophenyl)-1-ethyl-5-[4-(trifluoromethyl)phenoxy]pyrazole
SMILESCCn1nc(-c2cccc(Br)c2)cc1Oc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C18H14BrF3N2O/c1-2-24-17(11-16(23-24)12-4-3-5-14(19)10-12)25-15-8-6-13(7-9-15)18(20,21)22/h3-11H,2H2,1H3
InChIKeyJRHGCQGTGBICQH-UHFFFAOYSA-N
MW411.22 g/mol
LogP6.14
Rot. Bonds4

About 3-(3-bromophenyl)-1-ethyl-5-[4-(trifluoromethyl)phenoxy]pyrazole

3-(3-bromophenyl)-1-ethyl-5-[4-(trifluoromethyl)phenoxy]pyrazole (PubChem CID 67111295) has the molecular formula C18H14BrF3N2O and a molecular weight of 411.22 g/mol. Its IUPAC name is 3-(3-bromophenyl)-1-ethyl-5-[4-(trifluoromethyl)phenoxy]pyrazole.

Molecular Properties

Compound Name3-(3-bromophenyl)-1-ethyl-5-[4-(trifluoromethyl)phenoxy]pyrazole
PubChem CID67111295
Molecular FormulaC18H14BrF3N2O
Molecular Weight411.22 g/mol
Exact Mass410.02
IUPAC Name3-(3-bromophenyl)-1-ethyl-5-[4-(trifluoromethyl)phenoxy]pyrazole
SMILESCCn1nc(-c2cccc(Br)c2)cc1Oc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C18H14BrF3N2O/c1-2-24-17(11-16(23-24)12-4-3-5-14(19)10-12)25-15-8-6-13(7-9-15)18(20,21)22/h3-11H,2H2,1H3
InChIKeyJRHGCQGTGBICQH-UHFFFAOYSA-N
XLogP6.14
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.22
LogP ≤ 56.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(3-bromophenyl)-1-ethyl-5-[4-(trifluoromethyl)phenoxy]pyrazole?
The IUPAC name of 3-(3-bromophenyl)-1-ethyl-5-[4-(trifluoromethyl)phenoxy]pyrazole (CID 67111295) is 3-(3-bromophenyl)-1-ethyl-5-[4-(trifluoromethyl)phenoxy]pyrazole.
What is the SMILES notation for 3-(3-bromophenyl)-1-ethyl-5-[4-(trifluoromethyl)phenoxy]pyrazole?
The canonical SMILES for 3-(3-bromophenyl)-1-ethyl-5-[4-(trifluoromethyl)phenoxy]pyrazole is CCn1nc(-c2cccc(Br)c2)cc1Oc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 3-(3-bromophenyl)-1-ethyl-5-[4-(trifluoromethyl)phenoxy]pyrazole?
The InChIKey is JRHGCQGTGBICQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14BrF3N2O/c1-2-24-17(11-16(23-24)12-4-3-5-14(19)10-12)25-15-8-6-13(7-9-15)18(20,21)22/h3-11H,2H2,1H3.
What are the key properties of 3-(3-bromophenyl)-1-ethyl-5-[4-(trifluoromethyl)phenoxy]pyrazole?
3-(3-bromophenyl)-1-ethyl-5-[4-(trifluoromethyl)phenoxy]pyrazole has a molecular weight of 411.22 g/mol, XLogP of 6.14, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromophenyl)-1-ethyl-5-[4-(trifluoromethyl)phenoxy]pyrazole is sourced from PubChem (CID 67111295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).