2-[3-(3-bromophenyl)-5-[4-(trifluoromethyl)phenoxy]pyrazol-1-yl]ethanol

C18H14BrF3N2O2 — CID 67111088

IUPAC2-[3-(3-bromophenyl)-5-[4-(trifluoromethyl)phenoxy]pyrazol-1-yl]ethanol
SMILESOCCn1nc(-c2cccc(Br)c2)cc1Oc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C18H14BrF3N2O2/c19-14-3-1-2-12(10-14)16-11-17(24(23-16)8-9-25)26-15-6-4-13(5-7-15)18(20,21)22/h1-7,10-11,25H,8-9H2
InChIKeyGREWPRFYHVDTQW-UHFFFAOYSA-N
MW427.22 g/mol
LogP5.12
Rot. Bonds5

About 2-[3-(3-bromophenyl)-5-[4-(trifluoromethyl)phenoxy]pyrazol-1-yl]ethanol

2-[3-(3-bromophenyl)-5-[4-(trifluoromethyl)phenoxy]pyrazol-1-yl]ethanol (PubChem CID 67111088) has the molecular formula C18H14BrF3N2O2 and a molecular weight of 427.22 g/mol. Its IUPAC name is 2-[3-(3-bromophenyl)-5-[4-(trifluoromethyl)phenoxy]pyrazol-1-yl]ethanol.

Molecular Properties

Compound Name2-[3-(3-bromophenyl)-5-[4-(trifluoromethyl)phenoxy]pyrazol-1-yl]ethanol
PubChem CID67111088
Molecular FormulaC18H14BrF3N2O2
Molecular Weight427.22 g/mol
Exact Mass426.02
IUPAC Name2-[3-(3-bromophenyl)-5-[4-(trifluoromethyl)phenoxy]pyrazol-1-yl]ethanol
SMILESOCCn1nc(-c2cccc(Br)c2)cc1Oc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C18H14BrF3N2O2/c19-14-3-1-2-12(10-14)16-11-17(24(23-16)8-9-25)26-15-6-4-13(5-7-15)18(20,21)22/h1-7,10-11,25H,8-9H2
InChIKeyGREWPRFYHVDTQW-UHFFFAOYSA-N
XLogP5.12
TPSA47.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.22
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-bromophenyl)-5-[4-(trifluoromethyl)phenoxy]pyrazol-1-yl]ethanol?
The IUPAC name of 2-[3-(3-bromophenyl)-5-[4-(trifluoromethyl)phenoxy]pyrazol-1-yl]ethanol (CID 67111088) is 2-[3-(3-bromophenyl)-5-[4-(trifluoromethyl)phenoxy]pyrazol-1-yl]ethanol.
What is the SMILES notation for 2-[3-(3-bromophenyl)-5-[4-(trifluoromethyl)phenoxy]pyrazol-1-yl]ethanol?
The canonical SMILES for 2-[3-(3-bromophenyl)-5-[4-(trifluoromethyl)phenoxy]pyrazol-1-yl]ethanol is OCCn1nc(-c2cccc(Br)c2)cc1Oc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2-[3-(3-bromophenyl)-5-[4-(trifluoromethyl)phenoxy]pyrazol-1-yl]ethanol?
The InChIKey is GREWPRFYHVDTQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14BrF3N2O2/c19-14-3-1-2-12(10-14)16-11-17(24(23-16)8-9-25)26-15-6-4-13(5-7-15)18(20,21)22/h1-7,10-11,25H,8-9H2.
What are the key properties of 2-[3-(3-bromophenyl)-5-[4-(trifluoromethyl)phenoxy]pyrazol-1-yl]ethanol?
2-[3-(3-bromophenyl)-5-[4-(trifluoromethyl)phenoxy]pyrazol-1-yl]ethanol has a molecular weight of 427.22 g/mol, XLogP of 5.12, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-bromophenyl)-5-[4-(trifluoromethyl)phenoxy]pyrazol-1-yl]ethanol is sourced from PubChem (CID 67111088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).