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

C36H29Br2F7N4O2 — CID 161032044

IUPAC3-(3-bromophenyl)-2-ethyl-1H-pyrazol-5-one;5-(3-bromophenyl)-1-ethyl-3-[4-(trifluoromethyl)phenoxy]pyrazole;1-fluoro-4-(trifluoromethyl)benzene
SMILESCCn1[nH]c(=O)cc1-c1cccc(Br)c1.CCn1nc(Oc2ccc(C(F)(F)F)cc2)cc1-c1cccc(Br)c1.Fc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C18H14BrF3N2O.C11H11BrN2O.C7H4F4/c1-2-24-16(12-4-3-5-14(19)10-12)11-17(23-24)25-15-8-6-13(7-9-15)18(20,21)22;1-2-14-10(7-11(15)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;3-7H,2H2,1H3,(H,13,15);1-4H
InChIKeyTZTBMNLHDRIXCN-UHFFFAOYSA-N
MW842.45 g/mol
LogP11.61
Rot. Bonds6

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

3-(3-bromophenyl)-2-ethyl-1H-pyrazol-5-one;5-(3-bromophenyl)-1-ethyl-3-[4-(trifluoromethyl)phenoxy]pyrazole;1-fluoro-4-(trifluoromethyl)benzene (PubChem CID 161032044) has the molecular formula C36H29Br2F7N4O2 and a molecular weight of 842.45 g/mol. Its IUPAC name is 3-(3-bromophenyl)-2-ethyl-1H-pyrazol-5-one;5-(3-bromophenyl)-1-ethyl-3-[4-(trifluoromethyl)phenoxy]pyrazole;1-fluoro-4-(trifluoromethyl)benzene.

Molecular Properties

Compound Name3-(3-bromophenyl)-2-ethyl-1H-pyrazol-5-one;5-(3-bromophenyl)-1-ethyl-3-[4-(trifluoromethyl)phenoxy]pyrazole;1-fluoro-4-(trifluoromethyl)benzene
PubChem CID161032044
Molecular FormulaC36H29Br2F7N4O2
Molecular Weight842.45 g/mol
Exact Mass840.05
IUPAC Name3-(3-bromophenyl)-2-ethyl-1H-pyrazol-5-one;5-(3-bromophenyl)-1-ethyl-3-[4-(trifluoromethyl)phenoxy]pyrazole;1-fluoro-4-(trifluoromethyl)benzene
SMILESCCn1[nH]c(=O)cc1-c1cccc(Br)c1.CCn1nc(Oc2ccc(C(F)(F)F)cc2)cc1-c1cccc(Br)c1.Fc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C18H14BrF3N2O.C11H11BrN2O.C7H4F4/c1-2-24-16(12-4-3-5-14(19)10-12)11-17(23-24)25-15-8-6-13(7-9-15)18(20,21)22;1-2-14-10(7-11(15)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;3-7H,2H2,1H3,(H,13,15);1-4H
InChIKeyTZTBMNLHDRIXCN-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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Related Compounds

5-(3-Bromophenyl)-1-ethyl-3-[4-(trifluoromethyl)phenoxy]pyrazole
CID 67110843
(3-bromophenyl)-1-ethyl-5-[4-(trifluoromethyl)phenoxy]-1H-pyrazole
CID 67111295
5-(3-bromophenyl)-2-(2-hydroxyethyl)-1H-pyrazol-3-one;2-[3-(3-bromophenyl)-5-[4-(trifluoromethyl)phenoxy]pyrazol-1-yl]ethanol;1-fluoro-4-(trifluoromethyl)benzene;methane
CID 157699147
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
2-ethyl-3-(3-isocyanophenyl)-1H-pyrazol-5-one;1-ethyl-5-(3-isocyanophenyl)-3-[4-(trifluoromethyl)phenoxy]pyrazole;1-fluoro-4-(trifluoromethyl)benzene
CID 158990471
2-ethyl-5-(3-fluoro-5-isocyanophenyl)-1H-pyrazol-3-one;1-ethyl-3-(3-fluoro-5-isocyanophenyl)-5-[4-(trifluoromethyl)phenoxy]pyrazole;1-fluoro-4-(trifluoromethyl)benzene
CID 160591946
2-ethyl-5-(3-isocyanophenyl)-1H-pyrazol-3-one;1-ethyl-3-(3-isocyanophenyl)-5-[4-(trifluoromethyl)phenoxy]pyrazole;1-fluoro-4-(trifluoromethyl)benzene
CID 160786171
3-bromo-5-[1-ethyl-5-[4-(trifluoromethyl)phenoxy]pyrazol-3-yl]pyridine;5-(5-bromo-3-pyridinyl)-2-ethyl-1H-pyrazol-3-one;1-fluoro-4-(trifluoromethyl)benzene
CID 161133235
1-bromo-4-propan-2-ylbenzene;1-ethyl-3-(3-isocyanophenyl)-5-(4-propan-2-ylphenoxy)pyrazole;2-ethyl-5-(3-isocyanophenyl)-1H-pyrazol-3-one
CID 159975509
5-(3-bromophenyl)-2-ethyl-1H-pyrazol-3-one;4-[3-(3-bromophenyl)-1-ethylpyrazol-5-yl]oxybenzaldehyde;4-fluorobenzaldehyde
CID 160948869

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromophenyl)-2-ethyl-1H-pyrazol-5-one;5-(3-bromophenyl)-1-ethyl-3-[4-(trifluoromethyl)phenoxy]pyrazole;1-fluoro-4-(trifluoromethyl)benzene?
The IUPAC name of 3-(3-bromophenyl)-2-ethyl-1H-pyrazol-5-one;5-(3-bromophenyl)-1-ethyl-3-[4-(trifluoromethyl)phenoxy]pyrazole;1-fluoro-4-(trifluoromethyl)benzene (CID 161032044) is 3-(3-bromophenyl)-2-ethyl-1H-pyrazol-5-one;5-(3-bromophenyl)-1-ethyl-3-[4-(trifluoromethyl)phenoxy]pyrazole;1-fluoro-4-(trifluoromethyl)benzene.
What is the SMILES notation for 3-(3-bromophenyl)-2-ethyl-1H-pyrazol-5-one;5-(3-bromophenyl)-1-ethyl-3-[4-(trifluoromethyl)phenoxy]pyrazole;1-fluoro-4-(trifluoromethyl)benzene?
The canonical SMILES for 3-(3-bromophenyl)-2-ethyl-1H-pyrazol-5-one;5-(3-bromophenyl)-1-ethyl-3-[4-(trifluoromethyl)phenoxy]pyrazole;1-fluoro-4-(trifluoromethyl)benzene is CCn1[nH]c(=O)cc1-c1cccc(Br)c1.CCn1nc(Oc2ccc(C(F)(F)F)cc2)cc1-c1cccc(Br)c1.Fc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 3-(3-bromophenyl)-2-ethyl-1H-pyrazol-5-one;5-(3-bromophenyl)-1-ethyl-3-[4-(trifluoromethyl)phenoxy]pyrazole;1-fluoro-4-(trifluoromethyl)benzene?
The InChIKey is TZTBMNLHDRIXCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14BrF3N2O.C11H11BrN2O.C7H4F4/c1-2-24-16(12-4-3-5-14(19)10-12)11-17(23-24)25-15-8-6-13(7-9-15)18(20,21)22;1-2-14-10(7-11(15)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;3-7H,2H2,1H3,(H,13,15);1-4H.
What are the key properties of 3-(3-bromophenyl)-2-ethyl-1H-pyrazol-5-one;5-(3-bromophenyl)-1-ethyl-3-[4-(trifluoromethyl)phenoxy]pyrazole;1-fluoro-4-(trifluoromethyl)benzene?
3-(3-bromophenyl)-2-ethyl-1H-pyrazol-5-one;5-(3-bromophenyl)-1-ethyl-3-[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 3-(3-bromophenyl)-2-ethyl-1H-pyrazol-5-one;5-(3-bromophenyl)-1-ethyl-3-[4-(trifluoromethyl)phenoxy]pyrazole;1-fluoro-4-(trifluoromethyl)benzene is sourced from PubChem (CID 161032044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).