2-(4-bromo-3-methylpyrazol-1-yl)-1-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone

C11H12BrF3N4O2 — CID 4768767

IUPAC2-(4-bromo-3-methylpyrazol-1-yl)-1-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone
SMILESCC1=NN(C(=O)Cn2cc(Br)c(C)n2)C(O)(C(F)(F)F)C1
InChIInChI=1S/C11H12BrF3N4O2/c1-6-3-10(21,11(13,14)15)19(16-6)9(20)5-18-4-8(12)7(2)17-18/h4,21H,3,5H2,1-2H3
InChIKeyDJIVAXZTVRLSBR-UHFFFAOYSA-N
MW369.14 g/mol
LogP1.81
Rot. Bonds2

About 2-(4-bromo-3-methylpyrazol-1-yl)-1-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone

2-(4-bromo-3-methylpyrazol-1-yl)-1-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone (PubChem CID 4768767) has the molecular formula C11H12BrF3N4O2 and a molecular weight of 369.14 g/mol. Its IUPAC name is 2-(4-bromo-3-methylpyrazol-1-yl)-1-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone.

Molecular Properties

Compound Name2-(4-bromo-3-methylpyrazol-1-yl)-1-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone
PubChem CID4768767
Molecular FormulaC11H12BrF3N4O2
Molecular Weight369.14 g/mol
Exact Mass368.01
IUPAC Name2-(4-bromo-3-methylpyrazol-1-yl)-1-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone
SMILESCC1=NN(C(=O)Cn2cc(Br)c(C)n2)C(O)(C(F)(F)F)C1
InChIInChI=1S/C11H12BrF3N4O2/c1-6-3-10(21,11(13,14)15)19(16-6)9(20)5-18-4-8(12)7(2)17-18/h4,21H,3,5H2,1-2H3
InChIKeyDJIVAXZTVRLSBR-UHFFFAOYSA-N
XLogP1.81
TPSA70.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.14
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-3-methylpyrazol-1-yl)-1-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone?
The IUPAC name of 2-(4-bromo-3-methylpyrazol-1-yl)-1-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone (CID 4768767) is 2-(4-bromo-3-methylpyrazol-1-yl)-1-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone.
What is the SMILES notation for 2-(4-bromo-3-methylpyrazol-1-yl)-1-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone?
The canonical SMILES for 2-(4-bromo-3-methylpyrazol-1-yl)-1-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone is CC1=NN(C(=O)Cn2cc(Br)c(C)n2)C(O)(C(F)(F)F)C1.
What is the InChIKey of 2-(4-bromo-3-methylpyrazol-1-yl)-1-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone?
The InChIKey is DJIVAXZTVRLSBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrF3N4O2/c1-6-3-10(21,11(13,14)15)19(16-6)9(20)5-18-4-8(12)7(2)17-18/h4,21H,3,5H2,1-2H3.
What are the key properties of 2-(4-bromo-3-methylpyrazol-1-yl)-1-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone?
2-(4-bromo-3-methylpyrazol-1-yl)-1-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone has a molecular weight of 369.14 g/mol, XLogP of 1.81, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-3-methylpyrazol-1-yl)-1-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone is sourced from PubChem (CID 4768767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).