4-bromo-1,5-dimethyl-2-[4-(trifluoromethyl)phenyl]pyrazol-3-one

C12H10BrF3N2O — CID 157022470

IUPAC4-bromo-1,5-dimethyl-2-[4-(trifluoromethyl)phenyl]pyrazol-3-one
SMILESCc1c(Br)c(=O)n(-c2ccc(C(F)(F)F)cc2)n1C
InChIInChI=1S/C12H10BrF3N2O/c1-7-10(13)11(19)18(17(7)2)9-5-3-8(4-6-9)12(14,15)16/h3-6H,1-2H3
InChIKeyLQKICSORJKBKKH-UHFFFAOYSA-N
MW335.12 g/mol
LogP3.27
Rot. Bonds1

About 4-bromo-1,5-dimethyl-2-[4-(trifluoromethyl)phenyl]pyrazol-3-one

4-bromo-1,5-dimethyl-2-[4-(trifluoromethyl)phenyl]pyrazol-3-one (PubChem CID 157022470) has the molecular formula C12H10BrF3N2O and a molecular weight of 335.12 g/mol. Its IUPAC name is 4-bromo-1,5-dimethyl-2-[4-(trifluoromethyl)phenyl]pyrazol-3-one.

Molecular Properties

Compound Name4-bromo-1,5-dimethyl-2-[4-(trifluoromethyl)phenyl]pyrazol-3-one
PubChem CID157022470
Molecular FormulaC12H10BrF3N2O
Molecular Weight335.12 g/mol
Exact Mass333.99
IUPAC Name4-bromo-1,5-dimethyl-2-[4-(trifluoromethyl)phenyl]pyrazol-3-one
SMILESCc1c(Br)c(=O)n(-c2ccc(C(F)(F)F)cc2)n1C
InChIInChI=1S/C12H10BrF3N2O/c1-7-10(13)11(19)18(17(7)2)9-5-3-8(4-6-9)12(14,15)16/h3-6H,1-2H3
InChIKeyLQKICSORJKBKKH-UHFFFAOYSA-N
XLogP3.27
TPSA26.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.12
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-1,5-dimethyl-2-[4-(trifluoromethyl)phenyl]pyrazol-3-one?
The IUPAC name of 4-bromo-1,5-dimethyl-2-[4-(trifluoromethyl)phenyl]pyrazol-3-one (CID 157022470) is 4-bromo-1,5-dimethyl-2-[4-(trifluoromethyl)phenyl]pyrazol-3-one.
What is the SMILES notation for 4-bromo-1,5-dimethyl-2-[4-(trifluoromethyl)phenyl]pyrazol-3-one?
The canonical SMILES for 4-bromo-1,5-dimethyl-2-[4-(trifluoromethyl)phenyl]pyrazol-3-one is Cc1c(Br)c(=O)n(-c2ccc(C(F)(F)F)cc2)n1C.
What is the InChIKey of 4-bromo-1,5-dimethyl-2-[4-(trifluoromethyl)phenyl]pyrazol-3-one?
The InChIKey is LQKICSORJKBKKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrF3N2O/c1-7-10(13)11(19)18(17(7)2)9-5-3-8(4-6-9)12(14,15)16/h3-6H,1-2H3.
What are the key properties of 4-bromo-1,5-dimethyl-2-[4-(trifluoromethyl)phenyl]pyrazol-3-one?
4-bromo-1,5-dimethyl-2-[4-(trifluoromethyl)phenyl]pyrazol-3-one has a molecular weight of 335.12 g/mol, XLogP of 3.27, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1,5-dimethyl-2-[4-(trifluoromethyl)phenyl]pyrazol-3-one is sourced from PubChem (CID 157022470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).