3-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-methylpropan-1-one

C14H18BrF3N4O2 — CID 4774705

IUPAC3-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-methylpropan-1-one
SMILESCC1=NN(C(=O)C(C)Cn2nc(C)c(Br)c2C)C(O)(C(F)(F)F)C1
InChIInChI=1S/C14H18BrF3N4O2/c1-7(6-21-10(4)11(15)9(3)20-21)12(23)22-13(24,14(16,17)18)5-8(2)19-22/h7,24H,5-6H2,1-4H3
InChIKeyODAUZDJEVGVPGZ-UHFFFAOYSA-N
MW411.22 g/mol
LogP2.76
Rot. Bonds3

About 3-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-methylpropan-1-one

3-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-methylpropan-1-one (PubChem CID 4774705) has the molecular formula C14H18BrF3N4O2 and a molecular weight of 411.22 g/mol. Its IUPAC name is 3-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-methylpropan-1-one.

Molecular Properties

Compound Name3-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-methylpropan-1-one
PubChem CID4774705
Molecular FormulaC14H18BrF3N4O2
Molecular Weight411.22 g/mol
Exact Mass410.06
IUPAC Name3-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-methylpropan-1-one
SMILESCC1=NN(C(=O)C(C)Cn2nc(C)c(Br)c2C)C(O)(C(F)(F)F)C1
InChIInChI=1S/C14H18BrF3N4O2/c1-7(6-21-10(4)11(15)9(3)20-21)12(23)22-13(24,14(16,17)18)5-8(2)19-22/h7,24H,5-6H2,1-4H3
InChIKeyODAUZDJEVGVPGZ-UHFFFAOYSA-N
XLogP2.76
TPSA70.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.22
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-methylpropan-1-one?
The IUPAC name of 3-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-methylpropan-1-one (CID 4774705) is 3-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-methylpropan-1-one.
What is the SMILES notation for 3-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-methylpropan-1-one?
The canonical SMILES for 3-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-methylpropan-1-one is CC1=NN(C(=O)C(C)Cn2nc(C)c(Br)c2C)C(O)(C(F)(F)F)C1.
What is the InChIKey of 3-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-methylpropan-1-one?
The InChIKey is ODAUZDJEVGVPGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrF3N4O2/c1-7(6-21-10(4)11(15)9(3)20-21)12(23)22-13(24,14(16,17)18)5-8(2)19-22/h7,24H,5-6H2,1-4H3.
What are the key properties of 3-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-methylpropan-1-one?
3-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-methylpropan-1-one has a molecular weight of 411.22 g/mol, XLogP of 2.76, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-methylpropan-1-one is sourced from PubChem (CID 4774705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).