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

C14H14BrFN2O — CID 55038564

IUPAC1-(4-bromo-3,5-dimethylpyrazol-1-yl)-3-(2-fluorophenyl)propan-2-one
SMILESCc1nn(CC(=O)Cc2ccccc2F)c(C)c1Br
InChIInChI=1S/C14H14BrFN2O/c1-9-14(15)10(2)18(17-9)8-12(19)7-11-5-3-4-6-13(11)16/h3-6H,7-8H2,1-2H3
InChIKeyCBNWFDFNCPQEDR-UHFFFAOYSA-N
MW325.18 g/mol
LogP3.21
Rot. Bonds4

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

1-(4-bromo-3,5-dimethylpyrazol-1-yl)-3-(2-fluorophenyl)propan-2-one (PubChem CID 55038564) has the molecular formula C14H14BrFN2O and a molecular weight of 325.18 g/mol. Its IUPAC name is 1-(4-bromo-3,5-dimethylpyrazol-1-yl)-3-(2-fluorophenyl)propan-2-one.

Molecular Properties

Compound Name1-(4-bromo-3,5-dimethylpyrazol-1-yl)-3-(2-fluorophenyl)propan-2-one
PubChem CID55038564
Molecular FormulaC14H14BrFN2O
Molecular Weight325.18 g/mol
Exact Mass324.03
IUPAC Name1-(4-bromo-3,5-dimethylpyrazol-1-yl)-3-(2-fluorophenyl)propan-2-one
SMILESCc1nn(CC(=O)Cc2ccccc2F)c(C)c1Br
InChIInChI=1S/C14H14BrFN2O/c1-9-14(15)10(2)18(17-9)8-12(19)7-11-5-3-4-6-13(11)16/h3-6H,7-8H2,1-2H3
InChIKeyCBNWFDFNCPQEDR-UHFFFAOYSA-N
XLogP3.21
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.18
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-3,5-dimethylpyrazol-1-yl)-3-(2-fluorophenyl)propan-2-one?
The IUPAC name of 1-(4-bromo-3,5-dimethylpyrazol-1-yl)-3-(2-fluorophenyl)propan-2-one (CID 55038564) is 1-(4-bromo-3,5-dimethylpyrazol-1-yl)-3-(2-fluorophenyl)propan-2-one.
What is the SMILES notation for 1-(4-bromo-3,5-dimethylpyrazol-1-yl)-3-(2-fluorophenyl)propan-2-one?
The canonical SMILES for 1-(4-bromo-3,5-dimethylpyrazol-1-yl)-3-(2-fluorophenyl)propan-2-one is Cc1nn(CC(=O)Cc2ccccc2F)c(C)c1Br.
What is the InChIKey of 1-(4-bromo-3,5-dimethylpyrazol-1-yl)-3-(2-fluorophenyl)propan-2-one?
The InChIKey is CBNWFDFNCPQEDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrFN2O/c1-9-14(15)10(2)18(17-9)8-12(19)7-11-5-3-4-6-13(11)16/h3-6H,7-8H2,1-2H3.
What are the key properties of 1-(4-bromo-3,5-dimethylpyrazol-1-yl)-3-(2-fluorophenyl)propan-2-one?
1-(4-bromo-3,5-dimethylpyrazol-1-yl)-3-(2-fluorophenyl)propan-2-one has a molecular weight of 325.18 g/mol, XLogP of 3.21, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-3,5-dimethylpyrazol-1-yl)-3-(2-fluorophenyl)propan-2-one is sourced from PubChem (CID 55038564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).