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

C14H14BrFN2OS — CID 66052855

IUPAC1-(4-bromo-1,3-dimethylpyrazol-5-yl)-3-(2-fluorophenyl)sulfanylpropan-2-one
SMILESCc1nn(C)c(CC(=O)CSc2ccccc2F)c1Br
InChIInChI=1S/C14H14BrFN2OS/c1-9-14(15)12(18(2)17-9)7-10(19)8-20-13-6-4-3-5-11(13)16/h3-6H,7-8H2,1-2H3
InChIKeyPMWQLGQESGDOBL-UHFFFAOYSA-N
MW357.25 g/mol
LogP3.53
Rot. Bonds5

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

1-(4-bromo-1,3-dimethylpyrazol-5-yl)-3-(2-fluorophenyl)sulfanylpropan-2-one (PubChem CID 66052855) has the molecular formula C14H14BrFN2OS and a molecular weight of 357.25 g/mol. Its IUPAC name is 1-(4-bromo-1,3-dimethylpyrazol-5-yl)-3-(2-fluorophenyl)sulfanylpropan-2-one.

Molecular Properties

Compound Name1-(4-bromo-1,3-dimethylpyrazol-5-yl)-3-(2-fluorophenyl)sulfanylpropan-2-one
PubChem CID66052855
Molecular FormulaC14H14BrFN2OS
Molecular Weight357.25 g/mol
Exact Mass356.00
IUPAC Name1-(4-bromo-1,3-dimethylpyrazol-5-yl)-3-(2-fluorophenyl)sulfanylpropan-2-one
SMILESCc1nn(C)c(CC(=O)CSc2ccccc2F)c1Br
InChIInChI=1S/C14H14BrFN2OS/c1-9-14(15)12(18(2)17-9)7-10(19)8-20-13-6-4-3-5-11(13)16/h3-6H,7-8H2,1-2H3
InChIKeyPMWQLGQESGDOBL-UHFFFAOYSA-N
XLogP3.53
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.25
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-1,3-dimethylpyrazol-5-yl)-3-(2-fluorophenyl)sulfanylpropan-2-one?
The IUPAC name of 1-(4-bromo-1,3-dimethylpyrazol-5-yl)-3-(2-fluorophenyl)sulfanylpropan-2-one (CID 66052855) is 1-(4-bromo-1,3-dimethylpyrazol-5-yl)-3-(2-fluorophenyl)sulfanylpropan-2-one.
What is the SMILES notation for 1-(4-bromo-1,3-dimethylpyrazol-5-yl)-3-(2-fluorophenyl)sulfanylpropan-2-one?
The canonical SMILES for 1-(4-bromo-1,3-dimethylpyrazol-5-yl)-3-(2-fluorophenyl)sulfanylpropan-2-one is Cc1nn(C)c(CC(=O)CSc2ccccc2F)c1Br.
What is the InChIKey of 1-(4-bromo-1,3-dimethylpyrazol-5-yl)-3-(2-fluorophenyl)sulfanylpropan-2-one?
The InChIKey is PMWQLGQESGDOBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrFN2OS/c1-9-14(15)12(18(2)17-9)7-10(19)8-20-13-6-4-3-5-11(13)16/h3-6H,7-8H2,1-2H3.
What are the key properties of 1-(4-bromo-1,3-dimethylpyrazol-5-yl)-3-(2-fluorophenyl)sulfanylpropan-2-one?
1-(4-bromo-1,3-dimethylpyrazol-5-yl)-3-(2-fluorophenyl)sulfanylpropan-2-one has a molecular weight of 357.25 g/mol, XLogP of 3.53, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-1,3-dimethylpyrazol-5-yl)-3-(2-fluorophenyl)sulfanylpropan-2-one is sourced from PubChem (CID 66052855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).