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

C14H14BrF3N2O2 — CID 2895049

IUPAC1-[3-(4-bromophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-methylpropan-1-one
SMILESCC(C)C(=O)N1N=C(c2ccc(Br)cc2)CC1(O)C(F)(F)F
InChIInChI=1S/C14H14BrF3N2O2/c1-8(2)12(21)20-13(22,14(16,17)18)7-11(19-20)9-3-5-10(15)6-4-9/h3-6,8,22H,7H2,1-2H3
InChIKeyGXPUIFNCCXHWIY-UHFFFAOYSA-N
MW379.18 g/mol
LogP3.29
Rot. Bonds2

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

1-[3-(4-bromophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-methylpropan-1-one (PubChem CID 2895049) has the molecular formula C14H14BrF3N2O2 and a molecular weight of 379.18 g/mol. Its IUPAC name is 1-[3-(4-bromophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-methylpropan-1-one.

Molecular Properties

Compound Name1-[3-(4-bromophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-methylpropan-1-one
PubChem CID2895049
Molecular FormulaC14H14BrF3N2O2
Molecular Weight379.18 g/mol
Exact Mass378.02
IUPAC Name1-[3-(4-bromophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-methylpropan-1-one
SMILESCC(C)C(=O)N1N=C(c2ccc(Br)cc2)CC1(O)C(F)(F)F
InChIInChI=1S/C14H14BrF3N2O2/c1-8(2)12(21)20-13(22,14(16,17)18)7-11(19-20)9-3-5-10(15)6-4-9/h3-6,8,22H,7H2,1-2H3
InChIKeyGXPUIFNCCXHWIY-UHFFFAOYSA-N
XLogP3.29
TPSA52.90 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.18
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-bromophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-methylpropan-1-one?
The IUPAC name of 1-[3-(4-bromophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-methylpropan-1-one (CID 2895049) is 1-[3-(4-bromophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-methylpropan-1-one.
What is the SMILES notation for 1-[3-(4-bromophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-methylpropan-1-one?
The canonical SMILES for 1-[3-(4-bromophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-methylpropan-1-one is CC(C)C(=O)N1N=C(c2ccc(Br)cc2)CC1(O)C(F)(F)F.
What is the InChIKey of 1-[3-(4-bromophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-methylpropan-1-one?
The InChIKey is GXPUIFNCCXHWIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrF3N2O2/c1-8(2)12(21)20-13(22,14(16,17)18)7-11(19-20)9-3-5-10(15)6-4-9/h3-6,8,22H,7H2,1-2H3.
What are the key properties of 1-[3-(4-bromophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-methylpropan-1-one?
1-[3-(4-bromophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-methylpropan-1-one has a molecular weight of 379.18 g/mol, XLogP of 3.29, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-bromophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-methylpropan-1-one is sourced from PubChem (CID 2895049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).