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

C10H10BrF3N4O2 — CID 17023747

IUPAC2-(4-bromo-5-methylpyrazol-1-yl)-1-[5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone
SMILESCc1c(Br)cnn1CC(=O)N1N=CCC1(O)C(F)(F)F
InChIInChI=1S/C10H10BrF3N4O2/c1-6-7(11)4-16-17(6)5-8(19)18-9(20,2-3-15-18)10(12,13)14/h3-4,20H,2,5H2,1H3
InChIKeyLEQSKEJQGPFLGZ-UHFFFAOYSA-N
MW355.11 g/mol
LogP1.42
Rot. Bonds2

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

2-(4-bromo-5-methylpyrazol-1-yl)-1-[5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone (PubChem CID 17023747) has the molecular formula C10H10BrF3N4O2 and a molecular weight of 355.11 g/mol. Its IUPAC name is 2-(4-bromo-5-methylpyrazol-1-yl)-1-[5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone.

Molecular Properties

Compound Name2-(4-bromo-5-methylpyrazol-1-yl)-1-[5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone
PubChem CID17023747
Molecular FormulaC10H10BrF3N4O2
Molecular Weight355.11 g/mol
Exact Mass353.99
IUPAC Name2-(4-bromo-5-methylpyrazol-1-yl)-1-[5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone
SMILESCc1c(Br)cnn1CC(=O)N1N=CCC1(O)C(F)(F)F
InChIInChI=1S/C10H10BrF3N4O2/c1-6-7(11)4-16-17(6)5-8(19)18-9(20,2-3-15-18)10(12,13)14/h3-4,20H,2,5H2,1H3
InChIKeyLEQSKEJQGPFLGZ-UHFFFAOYSA-N
XLogP1.42
TPSA70.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.11
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-5-methylpyrazol-1-yl)-1-[5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone?
The IUPAC name of 2-(4-bromo-5-methylpyrazol-1-yl)-1-[5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone (CID 17023747) is 2-(4-bromo-5-methylpyrazol-1-yl)-1-[5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone.
What is the SMILES notation for 2-(4-bromo-5-methylpyrazol-1-yl)-1-[5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone?
The canonical SMILES for 2-(4-bromo-5-methylpyrazol-1-yl)-1-[5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone is Cc1c(Br)cnn1CC(=O)N1N=CCC1(O)C(F)(F)F.
What is the InChIKey of 2-(4-bromo-5-methylpyrazol-1-yl)-1-[5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone?
The InChIKey is LEQSKEJQGPFLGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrF3N4O2/c1-6-7(11)4-16-17(6)5-8(19)18-9(20,2-3-15-18)10(12,13)14/h3-4,20H,2,5H2,1H3.
What are the key properties of 2-(4-bromo-5-methylpyrazol-1-yl)-1-[5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone?
2-(4-bromo-5-methylpyrazol-1-yl)-1-[5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone has a molecular weight of 355.11 g/mol, XLogP of 1.42, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-5-methylpyrazol-1-yl)-1-[5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone is sourced from PubChem (CID 17023747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).