2-(2-bromophenyl)sulfanyl-1-(4-methoxy-1-propan-2-ylpyrazol-5-yl)ethanone

C15H17BrN2O2S — CID 114641023

IUPAC2-(2-bromophenyl)sulfanyl-1-(4-methoxy-1-propan-2-ylpyrazol-5-yl)ethanone
SMILESCOc1cnn(C(C)C)c1C(=O)CSc1ccccc1Br
InChIInChI=1S/C15H17BrN2O2S/c1-10(2)18-15(13(20-3)8-17-18)12(19)9-21-14-7-5-4-6-11(14)16/h4-8,10H,9H2,1-3H3
InChIKeyMRTYKCJQRFSLNI-UHFFFAOYSA-N
MW369.28 g/mol
LogP4.21
Rot. Bonds6

About 2-(2-bromophenyl)sulfanyl-1-(4-methoxy-1-propan-2-ylpyrazol-5-yl)ethanone

2-(2-bromophenyl)sulfanyl-1-(4-methoxy-1-propan-2-ylpyrazol-5-yl)ethanone (PubChem CID 114641023) has the molecular formula C15H17BrN2O2S and a molecular weight of 369.28 g/mol. Its IUPAC name is 2-(2-bromophenyl)sulfanyl-1-(4-methoxy-1-propan-2-ylpyrazol-5-yl)ethanone.

Molecular Properties

Compound Name2-(2-bromophenyl)sulfanyl-1-(4-methoxy-1-propan-2-ylpyrazol-5-yl)ethanone
PubChem CID114641023
Molecular FormulaC15H17BrN2O2S
Molecular Weight369.28 g/mol
Exact Mass368.02
IUPAC Name2-(2-bromophenyl)sulfanyl-1-(4-methoxy-1-propan-2-ylpyrazol-5-yl)ethanone
SMILESCOc1cnn(C(C)C)c1C(=O)CSc1ccccc1Br
InChIInChI=1S/C15H17BrN2O2S/c1-10(2)18-15(13(20-3)8-17-18)12(19)9-21-14-7-5-4-6-11(14)16/h4-8,10H,9H2,1-3H3
InChIKeyMRTYKCJQRFSLNI-UHFFFAOYSA-N
XLogP4.21
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.28
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(3-bromo-4-methoxyphenyl)-2-(2-bromophenyl)sulfanylethanone
CID 43231211
1-(4-methoxy-1-propan-2-ylpyrazol-5-yl)-3-phenoxypropan-1-one
CID 114638776
(4-methoxy-1-propan-2-ylpyrazol-5-yl)-(2-methylsulfanylphenyl)methanone
CID 115810480
2-(2,6-dichlorophenyl)-1-(4-methoxy-1-propan-2-ylpyrazol-5-yl)ethanone
CID 114639636
2-methoxy-1-(4-methoxy-1-propan-2-ylpyrazol-5-yl)-2-phenylethanone
CID 114642875
(4-bromo-1-propan-2-ylpyrazol-5-yl)-(2-fluoro-6-methoxyphenyl)methanone
CID 114641680
2-(4-fluorophenyl)-1-(4-methoxy-1-propan-2-ylpyrazol-5-yl)ethanone
CID 114639086
(3-bromo-4-fluorophenyl)-(4-methoxy-1-propan-2-ylpyrazol-5-yl)methanone
CID 114642208
(2-iodophenyl)-(4-methoxy-1-propan-2-ylpyrazol-5-yl)methanone
CID 115810541
5-amino-1-(4-methoxy-1-propan-2-ylpyrazol-5-yl)-4-methylpentan-1-one
CID 114671003
2-ethyl-1-(4-methoxy-1-propan-2-ylpyrazol-5-yl)but-2-en-1-one
CID 103447455
3-(3-aminophenyl)-1-(4-methoxy-1-propan-2-ylpyrazol-5-yl)propan-1-one
CID 114670810

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromophenyl)sulfanyl-1-(4-methoxy-1-propan-2-ylpyrazol-5-yl)ethanone?
The IUPAC name of 2-(2-bromophenyl)sulfanyl-1-(4-methoxy-1-propan-2-ylpyrazol-5-yl)ethanone (CID 114641023) is 2-(2-bromophenyl)sulfanyl-1-(4-methoxy-1-propan-2-ylpyrazol-5-yl)ethanone.
What is the SMILES notation for 2-(2-bromophenyl)sulfanyl-1-(4-methoxy-1-propan-2-ylpyrazol-5-yl)ethanone?
The canonical SMILES for 2-(2-bromophenyl)sulfanyl-1-(4-methoxy-1-propan-2-ylpyrazol-5-yl)ethanone is COc1cnn(C(C)C)c1C(=O)CSc1ccccc1Br.
What is the InChIKey of 2-(2-bromophenyl)sulfanyl-1-(4-methoxy-1-propan-2-ylpyrazol-5-yl)ethanone?
The InChIKey is MRTYKCJQRFSLNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrN2O2S/c1-10(2)18-15(13(20-3)8-17-18)12(19)9-21-14-7-5-4-6-11(14)16/h4-8,10H,9H2,1-3H3.
What are the key properties of 2-(2-bromophenyl)sulfanyl-1-(4-methoxy-1-propan-2-ylpyrazol-5-yl)ethanone?
2-(2-bromophenyl)sulfanyl-1-(4-methoxy-1-propan-2-ylpyrazol-5-yl)ethanone has a molecular weight of 369.28 g/mol, XLogP of 4.21, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromophenyl)sulfanyl-1-(4-methoxy-1-propan-2-ylpyrazol-5-yl)ethanone is sourced from PubChem (CID 114641023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).