2-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-(4-fluorophenyl)propan-1-one

C14H14BrFN2O — CID 55038611

IUPAC2-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-(4-fluorophenyl)propan-1-one
SMILESCc1nn(C(C)C(=O)c2ccc(F)cc2)c(C)c1Br
InChIInChI=1S/C14H14BrFN2O/c1-8-13(15)9(2)18(17-8)10(3)14(19)11-4-6-12(16)7-5-11/h4-7,10H,1-3H3
InChIKeyBMKDIRONQJUWJT-UHFFFAOYSA-N
MW325.18 g/mol
LogP3.85
Rot. Bonds3

About 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-(4-fluorophenyl)propan-1-one

2-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-(4-fluorophenyl)propan-1-one (PubChem CID 55038611) has the molecular formula C14H14BrFN2O and a molecular weight of 325.18 g/mol. Its IUPAC name is 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-(4-fluorophenyl)propan-1-one.

Molecular Properties

Compound Name2-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-(4-fluorophenyl)propan-1-one
PubChem CID55038611
Molecular FormulaC14H14BrFN2O
Molecular Weight325.18 g/mol
Exact Mass324.03
IUPAC Name2-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-(4-fluorophenyl)propan-1-one
SMILESCc1nn(C(C)C(=O)c2ccc(F)cc2)c(C)c1Br
InChIInChI=1S/C14H14BrFN2O/c1-8-13(15)9(2)18(17-8)10(3)14(19)11-4-6-12(16)7-5-11/h4-7,10H,1-3H3
InChIKeyBMKDIRONQJUWJT-UHFFFAOYSA-N
XLogP3.85
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.18
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-(4-fluorophenyl)propan-1-one?
The IUPAC name of 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-(4-fluorophenyl)propan-1-one (CID 55038611) is 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-(4-fluorophenyl)propan-1-one.
What is the SMILES notation for 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-(4-fluorophenyl)propan-1-one?
The canonical SMILES for 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-(4-fluorophenyl)propan-1-one is Cc1nn(C(C)C(=O)c2ccc(F)cc2)c(C)c1Br.
What is the InChIKey of 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-(4-fluorophenyl)propan-1-one?
The InChIKey is BMKDIRONQJUWJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrFN2O/c1-8-13(15)9(2)18(17-8)10(3)14(19)11-4-6-12(16)7-5-11/h4-7,10H,1-3H3.
What are the key properties of 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-(4-fluorophenyl)propan-1-one?
2-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-(4-fluorophenyl)propan-1-one has a molecular weight of 325.18 g/mol, XLogP of 3.85, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-(4-fluorophenyl)propan-1-one is sourced from PubChem (CID 55038611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).