1-[4-(4-bromophenyl)sulfanyl-3,5-dimethylpyrazol-1-yl]-2-(4-fluorophenoxy)ethanone

C19H16BrFN2O2S — CID 1186177

IUPAC1-[4-(4-bromophenyl)sulfanyl-3,5-dimethylpyrazol-1-yl]-2-(4-fluorophenoxy)ethanone
SMILESCc1nn(C(=O)COc2ccc(F)cc2)c(C)c1Sc1ccc(Br)cc1
InChIInChI=1S/C19H16BrFN2O2S/c1-12-19(26-17-9-3-14(20)4-10-17)13(2)23(22-12)18(24)11-25-16-7-5-15(21)6-8-16/h3-10H,11H2,1-2H3
InChIKeyWYWMPLCZWAEQCP-UHFFFAOYSA-N
MW435.32 g/mol
LogP5.27
Rot. Bonds5

About 1-[4-(4-bromophenyl)sulfanyl-3,5-dimethylpyrazol-1-yl]-2-(4-fluorophenoxy)ethanone

1-[4-(4-bromophenyl)sulfanyl-3,5-dimethylpyrazol-1-yl]-2-(4-fluorophenoxy)ethanone (PubChem CID 1186177) has the molecular formula C19H16BrFN2O2S and a molecular weight of 435.32 g/mol. Its IUPAC name is 1-[4-(4-bromophenyl)sulfanyl-3,5-dimethylpyrazol-1-yl]-2-(4-fluorophenoxy)ethanone.

Molecular Properties

Compound Name1-[4-(4-bromophenyl)sulfanyl-3,5-dimethylpyrazol-1-yl]-2-(4-fluorophenoxy)ethanone
PubChem CID1186177
Molecular FormulaC19H16BrFN2O2S
Molecular Weight435.32 g/mol
Exact Mass434.01
IUPAC Name1-[4-(4-bromophenyl)sulfanyl-3,5-dimethylpyrazol-1-yl]-2-(4-fluorophenoxy)ethanone
SMILESCc1nn(C(=O)COc2ccc(F)cc2)c(C)c1Sc1ccc(Br)cc1
InChIInChI=1S/C19H16BrFN2O2S/c1-12-19(26-17-9-3-14(20)4-10-17)13(2)23(22-12)18(24)11-25-16-7-5-15(21)6-8-16/h3-10H,11H2,1-2H3
InChIKeyWYWMPLCZWAEQCP-UHFFFAOYSA-N
XLogP5.27
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.32
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-bromophenyl)sulfanyl-3,5-dimethylpyrazol-1-yl]-2-(4-fluorophenoxy)ethanone?
The IUPAC name of 1-[4-(4-bromophenyl)sulfanyl-3,5-dimethylpyrazol-1-yl]-2-(4-fluorophenoxy)ethanone (CID 1186177) is 1-[4-(4-bromophenyl)sulfanyl-3,5-dimethylpyrazol-1-yl]-2-(4-fluorophenoxy)ethanone.
What is the SMILES notation for 1-[4-(4-bromophenyl)sulfanyl-3,5-dimethylpyrazol-1-yl]-2-(4-fluorophenoxy)ethanone?
The canonical SMILES for 1-[4-(4-bromophenyl)sulfanyl-3,5-dimethylpyrazol-1-yl]-2-(4-fluorophenoxy)ethanone is Cc1nn(C(=O)COc2ccc(F)cc2)c(C)c1Sc1ccc(Br)cc1.
What is the InChIKey of 1-[4-(4-bromophenyl)sulfanyl-3,5-dimethylpyrazol-1-yl]-2-(4-fluorophenoxy)ethanone?
The InChIKey is WYWMPLCZWAEQCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16BrFN2O2S/c1-12-19(26-17-9-3-14(20)4-10-17)13(2)23(22-12)18(24)11-25-16-7-5-15(21)6-8-16/h3-10H,11H2,1-2H3.
What are the key properties of 1-[4-(4-bromophenyl)sulfanyl-3,5-dimethylpyrazol-1-yl]-2-(4-fluorophenoxy)ethanone?
1-[4-(4-bromophenyl)sulfanyl-3,5-dimethylpyrazol-1-yl]-2-(4-fluorophenoxy)ethanone has a molecular weight of 435.32 g/mol, XLogP of 5.27, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-bromophenyl)sulfanyl-3,5-dimethylpyrazol-1-yl]-2-(4-fluorophenoxy)ethanone is sourced from PubChem (CID 1186177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).