2-(4-bromophenyl)sulfanyl-1-(4-bromo-1-propylpyrazol-5-yl)ethanone

C14H14Br2N2OS — CID 114640903

IUPAC2-(4-bromophenyl)sulfanyl-1-(4-bromo-1-propylpyrazol-5-yl)ethanone
SMILESCCCn1ncc(Br)c1C(=O)CSc1ccc(Br)cc1
InChIInChI=1S/C14H14Br2N2OS/c1-2-7-18-14(12(16)8-17-18)13(19)9-20-11-5-3-10(15)4-6-11/h3-6,8H,2,7,9H2,1H3
InChIKeyHMPIVLKAAAHHJZ-UHFFFAOYSA-N
MW418.15 g/mol
LogP4.79
Rot. Bonds6

About 2-(4-bromophenyl)sulfanyl-1-(4-bromo-1-propylpyrazol-5-yl)ethanone

2-(4-bromophenyl)sulfanyl-1-(4-bromo-1-propylpyrazol-5-yl)ethanone (PubChem CID 114640903) has the molecular formula C14H14Br2N2OS and a molecular weight of 418.15 g/mol. Its IUPAC name is 2-(4-bromophenyl)sulfanyl-1-(4-bromo-1-propylpyrazol-5-yl)ethanone.

Molecular Properties

Compound Name2-(4-bromophenyl)sulfanyl-1-(4-bromo-1-propylpyrazol-5-yl)ethanone
PubChem CID114640903
Molecular FormulaC14H14Br2N2OS
Molecular Weight418.15 g/mol
Exact Mass415.92
IUPAC Name2-(4-bromophenyl)sulfanyl-1-(4-bromo-1-propylpyrazol-5-yl)ethanone
SMILESCCCn1ncc(Br)c1C(=O)CSc1ccc(Br)cc1
InChIInChI=1S/C14H14Br2N2OS/c1-2-7-18-14(12(16)8-17-18)13(19)9-20-11-5-3-10(15)4-6-11/h3-6,8H,2,7,9H2,1H3
InChIKeyHMPIVLKAAAHHJZ-UHFFFAOYSA-N
XLogP4.79
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.15
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-bromophenyl)-1-(4-bromo-1-propylpyrazol-5-yl)ethanone
CID 114638949
1-(4-bromo-1-propylpyrazol-5-yl)-2-(dimethylamino)ethanone
CID 114641322
1-(4-bromo-1-propylpyrazol-5-yl)but-3-en-1-one
CID 114642443
1-(4-bromo-1-propylpyrazol-5-yl)-2-(ethylamino)ethanone
CID 114668844
(5-bromo-2-fluorophenyl)-(4-bromo-1-propylpyrazol-5-yl)methanone
CID 114894379
1-(4-bromo-1-propylpyrazol-5-yl)-2-(1,3-dioxolan-2-yl)ethanone
CID 103543836
3-amino-1-(4-bromo-1-propylpyrazol-5-yl)pentan-1-one
CID 114671080
2-anilino-1-(4-bromo-1-propylpyrazol-5-yl)ethanone
CID 114668471
(4-bromo-1-propylpyrazol-5-yl)-(4-tert-butylphenyl)methanone
CID 115804503
(4-bromo-2-chlorophenyl)-(4-bromo-1-propylpyrazol-5-yl)methanone
CID 115804548
(4-bromo-1-propylpyrazol-5-yl)-[4-(dimethylamino)phenyl]methanone
CID 105130506
1-(4-bromo-1-propylpyrazol-5-yl)-3-(tert-butylamino)propan-1-one
CID 114668606

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)sulfanyl-1-(4-bromo-1-propylpyrazol-5-yl)ethanone?
The IUPAC name of 2-(4-bromophenyl)sulfanyl-1-(4-bromo-1-propylpyrazol-5-yl)ethanone (CID 114640903) is 2-(4-bromophenyl)sulfanyl-1-(4-bromo-1-propylpyrazol-5-yl)ethanone.
What is the SMILES notation for 2-(4-bromophenyl)sulfanyl-1-(4-bromo-1-propylpyrazol-5-yl)ethanone?
The canonical SMILES for 2-(4-bromophenyl)sulfanyl-1-(4-bromo-1-propylpyrazol-5-yl)ethanone is CCCn1ncc(Br)c1C(=O)CSc1ccc(Br)cc1.
What is the InChIKey of 2-(4-bromophenyl)sulfanyl-1-(4-bromo-1-propylpyrazol-5-yl)ethanone?
The InChIKey is HMPIVLKAAAHHJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14Br2N2OS/c1-2-7-18-14(12(16)8-17-18)13(19)9-20-11-5-3-10(15)4-6-11/h3-6,8H,2,7,9H2,1H3.
What are the key properties of 2-(4-bromophenyl)sulfanyl-1-(4-bromo-1-propylpyrazol-5-yl)ethanone?
2-(4-bromophenyl)sulfanyl-1-(4-bromo-1-propylpyrazol-5-yl)ethanone has a molecular weight of 418.15 g/mol, XLogP of 4.79, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)sulfanyl-1-(4-bromo-1-propylpyrazol-5-yl)ethanone is sourced from PubChem (CID 114640903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).