5-(3-bromophenyl)-2-ethyl-1H-pyrazol-3-one;3-(3-bromophenyl)-1-ethyl-5-[4-(trifluoromethyl)phenoxy]pyrazole;1-fluoro-4-(trifluoromethyl)benzene

C36H29Br2F7N4O2 — CID 158448887

IUPAC5-(3-bromophenyl)-2-ethyl-1H-pyrazol-3-one;3-(3-bromophenyl)-1-ethyl-5-[4-(trifluoromethyl)phenoxy]pyrazole;1-fluoro-4-(trifluoromethyl)benzene
SMILESCCn1[nH]c(-c2cccc(Br)c2)cc1=O.CCn1nc(-c2cccc(Br)c2)cc1Oc1ccc(C(F)(F)F)cc1.Fc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C18H14BrF3N2O.C11H11BrN2O.C7H4F4/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;1-2-14-11(15)7-10(13-14)8-4-3-5-9(12)6-8;8-6-3-1-5(2-4-6)7(9,10)11/h3-11H,2H2,1H3;3-7,13H,2H2,1H3;1-4H
InChIKeyHDSQIKMGIYWKHE-UHFFFAOYSA-N
MW842.45 g/mol
LogP11.61
Rot. Bonds6

About 5-(3-bromophenyl)-2-ethyl-1H-pyrazol-3-one;3-(3-bromophenyl)-1-ethyl-5-[4-(trifluoromethyl)phenoxy]pyrazole;1-fluoro-4-(trifluoromethyl)benzene

5-(3-bromophenyl)-2-ethyl-1H-pyrazol-3-one;3-(3-bromophenyl)-1-ethyl-5-[4-(trifluoromethyl)phenoxy]pyrazole;1-fluoro-4-(trifluoromethyl)benzene (PubChem CID 158448887) has the molecular formula C36H29Br2F7N4O2 and a molecular weight of 842.45 g/mol. Its IUPAC name is 5-(3-bromophenyl)-2-ethyl-1H-pyrazol-3-one;3-(3-bromophenyl)-1-ethyl-5-[4-(trifluoromethyl)phenoxy]pyrazole;1-fluoro-4-(trifluoromethyl)benzene.

Molecular Properties

Compound Name5-(3-bromophenyl)-2-ethyl-1H-pyrazol-3-one;3-(3-bromophenyl)-1-ethyl-5-[4-(trifluoromethyl)phenoxy]pyrazole;1-fluoro-4-(trifluoromethyl)benzene
PubChem CID158448887
Molecular FormulaC36H29Br2F7N4O2
Molecular Weight842.45 g/mol
Exact Mass840.05
IUPAC Name5-(3-bromophenyl)-2-ethyl-1H-pyrazol-3-one;3-(3-bromophenyl)-1-ethyl-5-[4-(trifluoromethyl)phenoxy]pyrazole;1-fluoro-4-(trifluoromethyl)benzene
SMILESCCn1[nH]c(-c2cccc(Br)c2)cc1=O.CCn1nc(-c2cccc(Br)c2)cc1Oc1ccc(C(F)(F)F)cc1.Fc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C18H14BrF3N2O.C11H11BrN2O.C7H4F4/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;1-2-14-11(15)7-10(13-14)8-4-3-5-9(12)6-8;8-6-3-1-5(2-4-6)7(9,10)11/h3-11H,2H2,1H3;3-7,13H,2H2,1H3;1-4H
InChIKeyHDSQIKMGIYWKHE-UHFFFAOYSA-N
XLogP11.61
TPSA64.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500842.45
LogP ≤ 511.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(3-bromophenyl)-2-ethyl-1H-pyrazol-3-one;3-(3-bromophenyl)-1-ethyl-5-[4-(trifluoromethyl)phenoxy]pyrazole;1-fluoro-4-(trifluoromethyl)benzene?
The IUPAC name of 5-(3-bromophenyl)-2-ethyl-1H-pyrazol-3-one;3-(3-bromophenyl)-1-ethyl-5-[4-(trifluoromethyl)phenoxy]pyrazole;1-fluoro-4-(trifluoromethyl)benzene (CID 158448887) is 5-(3-bromophenyl)-2-ethyl-1H-pyrazol-3-one;3-(3-bromophenyl)-1-ethyl-5-[4-(trifluoromethyl)phenoxy]pyrazole;1-fluoro-4-(trifluoromethyl)benzene.
What is the SMILES notation for 5-(3-bromophenyl)-2-ethyl-1H-pyrazol-3-one;3-(3-bromophenyl)-1-ethyl-5-[4-(trifluoromethyl)phenoxy]pyrazole;1-fluoro-4-(trifluoromethyl)benzene?
The canonical SMILES for 5-(3-bromophenyl)-2-ethyl-1H-pyrazol-3-one;3-(3-bromophenyl)-1-ethyl-5-[4-(trifluoromethyl)phenoxy]pyrazole;1-fluoro-4-(trifluoromethyl)benzene is CCn1[nH]c(-c2cccc(Br)c2)cc1=O.CCn1nc(-c2cccc(Br)c2)cc1Oc1ccc(C(F)(F)F)cc1.Fc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 5-(3-bromophenyl)-2-ethyl-1H-pyrazol-3-one;3-(3-bromophenyl)-1-ethyl-5-[4-(trifluoromethyl)phenoxy]pyrazole;1-fluoro-4-(trifluoromethyl)benzene?
The InChIKey is HDSQIKMGIYWKHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14BrF3N2O.C11H11BrN2O.C7H4F4/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;1-2-14-11(15)7-10(13-14)8-4-3-5-9(12)6-8;8-6-3-1-5(2-4-6)7(9,10)11/h3-11H,2H2,1H3;3-7,13H,2H2,1H3;1-4H.
What are the key properties of 5-(3-bromophenyl)-2-ethyl-1H-pyrazol-3-one;3-(3-bromophenyl)-1-ethyl-5-[4-(trifluoromethyl)phenoxy]pyrazole;1-fluoro-4-(trifluoromethyl)benzene?
5-(3-bromophenyl)-2-ethyl-1H-pyrazol-3-one;3-(3-bromophenyl)-1-ethyl-5-[4-(trifluoromethyl)phenoxy]pyrazole;1-fluoro-4-(trifluoromethyl)benzene has a molecular weight of 842.45 g/mol, XLogP of 11.61, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-bromophenyl)-2-ethyl-1H-pyrazol-3-one;3-(3-bromophenyl)-1-ethyl-5-[4-(trifluoromethyl)phenoxy]pyrazole;1-fluoro-4-(trifluoromethyl)benzene is sourced from PubChem (CID 158448887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).