1-[3-(3-bromophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-phenylethanone

C18H14BrF3N2O2 — CID 2884116

IUPAC1-[3-(3-bromophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-phenylethanone
SMILESO=C(Cc1ccccc1)N1N=C(c2cccc(Br)c2)CC1(O)C(F)(F)F
InChIInChI=1S/C18H14BrF3N2O2/c19-14-8-4-7-13(10-14)15-11-17(26,18(20,21)22)24(23-15)16(25)9-12-5-2-1-3-6-12/h1-8,10,26H,9,11H2
InChIKeyQOGLYQCECLFBGG-UHFFFAOYSA-N
MW427.22 g/mol
LogP3.88
Rot. Bonds3

About 1-[3-(3-bromophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-phenylethanone

1-[3-(3-bromophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-phenylethanone (PubChem CID 2884116) has the molecular formula C18H14BrF3N2O2 and a molecular weight of 427.22 g/mol. Its IUPAC name is 1-[3-(3-bromophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-phenylethanone.

Molecular Properties

Compound Name1-[3-(3-bromophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-phenylethanone
PubChem CID2884116
Molecular FormulaC18H14BrF3N2O2
Molecular Weight427.22 g/mol
Exact Mass426.02
IUPAC Name1-[3-(3-bromophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-phenylethanone
SMILESO=C(Cc1ccccc1)N1N=C(c2cccc(Br)c2)CC1(O)C(F)(F)F
InChIInChI=1S/C18H14BrF3N2O2/c19-14-8-4-7-13(10-14)15-11-17(26,18(20,21)22)24(23-15)16(25)9-12-5-2-1-3-6-12/h1-8,10,26H,9,11H2
InChIKeyQOGLYQCECLFBGG-UHFFFAOYSA-N
XLogP3.88
TPSA52.90 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.22
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[3-(4-bromophenyl)-5-hydroxy-5-(trifluoromethyl)-4,5-dihydro-1H-pyrazol-1-yl](cyclopropyl)methanone
CID 3782913
[3-(4-bromophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(3-methylphenyl)methanone
CID 2869549
1-(2-bromobenzoyl)-3-phenyl-5-(trifluoromethyl)-4,5-dihydro-1H-pyrazol-5-ol
CID 2884856
[3-(3-bromophenyl)-5-hydroxy-5-(trifluoromethyl)-4,5-dihydro-1H-pyrazol-1-yl](cyclopropyl)methanone
CID 2916984
1-[3-(4-bromophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-phenylethanone
CID 2858885
(3-bromophenyl)-[3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]methanone
CID 2869481
1-[3-(4-fluorophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-phenylethanone
CID 3760897
(2-bromophenyl)[3-hydroxy-3-(trifluoromethyl)-3,3a,4,5,6,7-hexahydro-2H-indazol-2-yl]methanone
CID 5205275
3-Bromophenyl 3-ethyl-5-hydroxy-5-(trifluoromethyl)(2-pyrazolinyl) ketone
CID 2869181
3-phenyl-1-(phenylacetyl)-5-(trifluoromethyl)-4,5-dihydro-1H-pyrazol-5-ol
CID 2869207
(4-bromophenyl)-[5-hydroxy-3-phenyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
CID 2869248
(4-bromophenyl)-[3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]methanone
CID 2869412

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3-bromophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-phenylethanone?
The IUPAC name of 1-[3-(3-bromophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-phenylethanone (CID 2884116) is 1-[3-(3-bromophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-phenylethanone.
What is the SMILES notation for 1-[3-(3-bromophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-phenylethanone?
The canonical SMILES for 1-[3-(3-bromophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-phenylethanone is O=C(Cc1ccccc1)N1N=C(c2cccc(Br)c2)CC1(O)C(F)(F)F.
What is the InChIKey of 1-[3-(3-bromophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-phenylethanone?
The InChIKey is QOGLYQCECLFBGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14BrF3N2O2/c19-14-8-4-7-13(10-14)15-11-17(26,18(20,21)22)24(23-15)16(25)9-12-5-2-1-3-6-12/h1-8,10,26H,9,11H2.
What are the key properties of 1-[3-(3-bromophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-phenylethanone?
1-[3-(3-bromophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-phenylethanone has a molecular weight of 427.22 g/mol, XLogP of 3.88, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3-bromophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-phenylethanone is sourced from PubChem (CID 2884116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).