(5-bromo-2-hydroxyphenyl)-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone

C11H6BrF3N2O2 — CID 171349114

IUPAC(5-bromo-2-hydroxyphenyl)-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone
SMILESO=C(c1cc(C(F)(F)F)[nH]n1)c1cc(Br)ccc1O
InChIInChI=1S/C11H6BrF3N2O2/c12-5-1-2-8(18)6(3-5)10(19)7-4-9(17-16-7)11(13,14)15/h1-4,18H,(H,16,17)
InChIKeyOHJJDWUJTBAVFH-UHFFFAOYSA-N
MW335.08 g/mol
LogP3.13
Rot. Bonds2

About (5-bromo-2-hydroxyphenyl)-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone

(5-bromo-2-hydroxyphenyl)-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone (PubChem CID 171349114) has the molecular formula C11H6BrF3N2O2 and a molecular weight of 335.08 g/mol. Its IUPAC name is (5-bromo-2-hydroxyphenyl)-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone.

Molecular Properties

Compound Name(5-bromo-2-hydroxyphenyl)-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone
PubChem CID171349114
Molecular FormulaC11H6BrF3N2O2
Molecular Weight335.08 g/mol
Exact Mass333.96
IUPAC Name(5-bromo-2-hydroxyphenyl)-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone
SMILESO=C(c1cc(C(F)(F)F)[nH]n1)c1cc(Br)ccc1O
InChIInChI=1S/C11H6BrF3N2O2/c12-5-1-2-8(18)6(3-5)10(19)7-4-9(17-16-7)11(13,14)15/h1-4,18H,(H,16,17)
InChIKeyOHJJDWUJTBAVFH-UHFFFAOYSA-N
XLogP3.13
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.08
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (5-bromo-2-hydroxyphenyl)-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone?
The IUPAC name of (5-bromo-2-hydroxyphenyl)-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone (CID 171349114) is (5-bromo-2-hydroxyphenyl)-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone.
What is the SMILES notation for (5-bromo-2-hydroxyphenyl)-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone?
The canonical SMILES for (5-bromo-2-hydroxyphenyl)-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone is O=C(c1cc(C(F)(F)F)[nH]n1)c1cc(Br)ccc1O.
What is the InChIKey of (5-bromo-2-hydroxyphenyl)-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone?
The InChIKey is OHJJDWUJTBAVFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6BrF3N2O2/c12-5-1-2-8(18)6(3-5)10(19)7-4-9(17-16-7)11(13,14)15/h1-4,18H,(H,16,17).
What are the key properties of (5-bromo-2-hydroxyphenyl)-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone?
(5-bromo-2-hydroxyphenyl)-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone has a molecular weight of 335.08 g/mol, XLogP of 3.13, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromo-2-hydroxyphenyl)-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone is sourced from PubChem (CID 171349114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).