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

C12H14BrF3N4O2 — CID 4774901

IUPAC3-(4-bromopyrazol-1-yl)-1-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-methylpropan-1-one
SMILESCC1=NN(C(=O)C(C)Cn2cc(Br)cn2)C(O)(C(F)(F)F)C1
InChIInChI=1S/C12H14BrF3N4O2/c1-7(5-19-6-9(13)4-17-19)10(21)20-11(22,12(14,15)16)3-8(2)18-20/h4,6-7,22H,3,5H2,1-2H3
InChIKeyJFMBHUSBMWUNAN-UHFFFAOYSA-N
MW383.17 g/mol
LogP2.14
Rot. Bonds3

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

3-(4-bromopyrazol-1-yl)-1-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-methylpropan-1-one (PubChem CID 4774901) has the molecular formula C12H14BrF3N4O2 and a molecular weight of 383.17 g/mol. Its IUPAC name is 3-(4-bromopyrazol-1-yl)-1-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-methylpropan-1-one.

Molecular Properties

Compound Name3-(4-bromopyrazol-1-yl)-1-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-methylpropan-1-one
PubChem CID4774901
Molecular FormulaC12H14BrF3N4O2
Molecular Weight383.17 g/mol
Exact Mass382.03
IUPAC Name3-(4-bromopyrazol-1-yl)-1-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-methylpropan-1-one
SMILESCC1=NN(C(=O)C(C)Cn2cc(Br)cn2)C(O)(C(F)(F)F)C1
InChIInChI=1S/C12H14BrF3N4O2/c1-7(5-19-6-9(13)4-17-19)10(21)20-11(22,12(14,15)16)3-8(2)18-20/h4,6-7,22H,3,5H2,1-2H3
InChIKeyJFMBHUSBMWUNAN-UHFFFAOYSA-N
XLogP2.14
TPSA70.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.17
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[5-(difluoromethyl)-5-hydroxy-3-methyl-4,5-dihydro-1H-pyrazol-1-yl]-2-(4-methyl-1H-pyrazol-1-yl)ethanone
CID 19575281
2-(4-bromo-1H-pyrazol-1-yl)-1-[5-hydroxy-5-(trifluoromethyl)-4,5-dihydro-1H-pyrazol-1-yl]ethanone
CID 19585193
1-[3-(4-chloro-1H-pyrazol-1-yl)propanoyl]-3,5-bis(difluoromethyl)-4,5-dihydro-1H-pyrazol-5-ol
CID 4767710
1-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4,5-dihydro-1H-pyrazol-1-yl]-2-(4-methyl-1H-pyrazol-1-yl)ethanone
CID 17020394
1-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4,5-dihydro-1H-pyrazol-1-yl]-2-(4-methyl-1H-pyrazol-1-yl)propan-1-one
CID 4767861
1-[3,5-bis(difluoromethyl)-5-hydroxy-4,5-dihydro-1H-pyrazol-1-yl]-2-(4-methyl-1H-pyrazol-1-yl)ethanone
CID 4768200
3-(4-bromo-3-methyl-1H-pyrazol-1-yl)-1-[5-(difluoromethyl)-5-hydroxy-3-methyl-4,5-dihydro-1H-pyrazol-1-yl]propan-1-one
CID 4769160
1-[3,5-Bis(difluoromethyl)-5-hydroxy-4,5-dihydro-1H-pyrazol-1-YL]-3-(4-bromo-1H-pyrazol-1-YL)-2-methyl-1-propanone
CID 4775344
2-(4-bromopyrazol-1-yl)-1-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]propan-1-one
CID 4862550
2-(4-bromo-1H-pyrazol-1-yl)-1-[5-(difluoromethyl)-5-hydroxy-3-methyl-4,5-dihydro-1H-pyrazol-1-yl]ethanone
CID 4862573
1-[(4-bromo-1H-pyrazol-1-yl)acetyl]-3,5-bis(difluoromethyl)-4,5-dihydro-1H-pyrazol-5-ol
CID 4862576
1-[3,5-bis(difluoromethyl)-5-hydroxy-4,5-dihydro-1H-pyrazol-1-yl]-3-(4-bromo-3-methyl-1H-pyrazol-1-yl)propan-1-one
CID 17020462

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromopyrazol-1-yl)-1-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-methylpropan-1-one?
The IUPAC name of 3-(4-bromopyrazol-1-yl)-1-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-methylpropan-1-one (CID 4774901) is 3-(4-bromopyrazol-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-bromopyrazol-1-yl)-1-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-methylpropan-1-one?
The canonical SMILES for 3-(4-bromopyrazol-1-yl)-1-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-methylpropan-1-one is CC1=NN(C(=O)C(C)Cn2cc(Br)cn2)C(O)(C(F)(F)F)C1.
What is the InChIKey of 3-(4-bromopyrazol-1-yl)-1-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-methylpropan-1-one?
The InChIKey is JFMBHUSBMWUNAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrF3N4O2/c1-7(5-19-6-9(13)4-17-19)10(21)20-11(22,12(14,15)16)3-8(2)18-20/h4,6-7,22H,3,5H2,1-2H3.
What are the key properties of 3-(4-bromopyrazol-1-yl)-1-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-methylpropan-1-one?
3-(4-bromopyrazol-1-yl)-1-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-methylpropan-1-one has a molecular weight of 383.17 g/mol, XLogP of 2.14, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromopyrazol-1-yl)-1-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-methylpropan-1-one is sourced from PubChem (CID 4774901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).