3-(4-bromo-3-methylpyrazol-1-yl)-1-[(5S)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]propan-1-one

C11H12BrF3N4O2 — CID 40622292

IUPAC3-(4-bromo-3-methylpyrazol-1-yl)-1-[(5S)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]propan-1-one
SMILESCc1nn(CCC(=O)N2N=CC[C@]2(O)C(F)(F)F)cc1Br
InChIInChI=1S/C11H12BrF3N4O2/c1-7-8(12)6-18(17-7)5-2-9(20)19-10(21,3-4-16-19)11(13,14)15/h4,6,21H,2-3,5H2,1H3/t10-/m0/s1
InChIKeyHUCRDMOZLRNHFJ-JTQLQIEISA-N
MW369.14 g/mol
LogP1.81
Rot. Bonds3

About 3-(4-bromo-3-methylpyrazol-1-yl)-1-[(5S)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]propan-1-one

3-(4-bromo-3-methylpyrazol-1-yl)-1-[(5S)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]propan-1-one (PubChem CID 40622292) has the molecular formula C11H12BrF3N4O2 and a molecular weight of 369.14 g/mol. Its IUPAC name is 3-(4-bromo-3-methylpyrazol-1-yl)-1-[(5S)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(4-bromo-3-methylpyrazol-1-yl)-1-[(5S)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]propan-1-one
PubChem CID40622292
Molecular FormulaC11H12BrF3N4O2
Molecular Weight369.14 g/mol
Exact Mass368.01
IUPAC Name3-(4-bromo-3-methylpyrazol-1-yl)-1-[(5S)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]propan-1-one
SMILESCc1nn(CCC(=O)N2N=CC[C@]2(O)C(F)(F)F)cc1Br
InChIInChI=1S/C11H12BrF3N4O2/c1-7-8(12)6-18(17-7)5-2-9(20)19-10(21,3-4-16-19)11(13,14)15/h4,6,21H,2-3,5H2,1H3/t10-/m0/s1
InChIKeyHUCRDMOZLRNHFJ-JTQLQIEISA-N
XLogP1.81
TPSA70.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
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

Analyze 3-(4-bromo-3-methylpyrazol-1-yl)-1-[(5S)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]propan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-3-methylpyrazol-1-yl)-1-[(5S)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]propan-1-one?
The IUPAC name of 3-(4-bromo-3-methylpyrazol-1-yl)-1-[(5S)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]propan-1-one (CID 40622292) is 3-(4-bromo-3-methylpyrazol-1-yl)-1-[(5S)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]propan-1-one.
What is the SMILES notation for 3-(4-bromo-3-methylpyrazol-1-yl)-1-[(5S)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]propan-1-one?
The canonical SMILES for 3-(4-bromo-3-methylpyrazol-1-yl)-1-[(5S)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]propan-1-one is Cc1nn(CCC(=O)N2N=CC[C@]2(O)C(F)(F)F)cc1Br.
What is the InChIKey of 3-(4-bromo-3-methylpyrazol-1-yl)-1-[(5S)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]propan-1-one?
The InChIKey is HUCRDMOZLRNHFJ-JTQLQIEISA-N. The full InChI is InChI=1S/C11H12BrF3N4O2/c1-7-8(12)6-18(17-7)5-2-9(20)19-10(21,3-4-16-19)11(13,14)15/h4,6,21H,2-3,5H2,1H3/t10-/m0/s1.
What are the key properties of 3-(4-bromo-3-methylpyrazol-1-yl)-1-[(5S)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]propan-1-one?
3-(4-bromo-3-methylpyrazol-1-yl)-1-[(5S)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]propan-1-one has a molecular weight of 369.14 g/mol, XLogP of 1.81, 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-methylpyrazol-1-yl)-1-[(5S)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]propan-1-one is sourced from PubChem (CID 40622292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).