1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-3-(thian-4-yl)propan-2-one

C14H21BrN2OS — CID 105109537

IUPAC1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-3-(thian-4-yl)propan-2-one
SMILESCCn1nc(C)c(Br)c1CC(=O)CC1CCSCC1
InChIInChI=1S/C14H21BrN2OS/c1-3-17-13(14(15)10(2)16-17)9-12(18)8-11-4-6-19-7-5-11/h11H,3-9H2,1-2H3
InChIKeyTZIYYOOPYUSWKX-UHFFFAOYSA-N
MW345.31 g/mol
LogP3.62
Rot. Bonds5

About 1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-3-(thian-4-yl)propan-2-one

1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-3-(thian-4-yl)propan-2-one (PubChem CID 105109537) has the molecular formula C14H21BrN2OS and a molecular weight of 345.31 g/mol. Its IUPAC name is 1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-3-(thian-4-yl)propan-2-one.

Molecular Properties

Compound Name1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-3-(thian-4-yl)propan-2-one
PubChem CID105109537
Molecular FormulaC14H21BrN2OS
Molecular Weight345.31 g/mol
Exact Mass344.06
IUPAC Name1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-3-(thian-4-yl)propan-2-one
SMILESCCn1nc(C)c(Br)c1CC(=O)CC1CCSCC1
InChIInChI=1S/C14H21BrN2OS/c1-3-17-13(14(15)10(2)16-17)9-12(18)8-11-4-6-19-7-5-11/h11H,3-9H2,1-2H3
InChIKeyTZIYYOOPYUSWKX-UHFFFAOYSA-N
XLogP3.62
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.31
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-3-methylsulfonylpropan-2-one
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1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)undecan-2-one
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3-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-1,1-difluoropropan-2-one
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1-(3-aminocyclohexyl)-2-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)ethanone
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1-(4-bromo-1,3-dimethylpyrazol-5-yl)-3-pyrrolidin-3-ylpropan-2-one
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1-(1-aminocyclohexyl)-2-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)ethanone
CID 116550456
2-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-1-(2,2-dimethylcyclohexyl)ethanone
CID 107187134
1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-3-methoxy-3-methylbutan-2-one
CID 79198209
1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-3-(2-methylphenyl)sulfanylpropan-2-one
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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-3-(thian-4-yl)propan-2-one?
The IUPAC name of 1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-3-(thian-4-yl)propan-2-one (CID 105109537) is 1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-3-(thian-4-yl)propan-2-one.
What is the SMILES notation for 1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-3-(thian-4-yl)propan-2-one?
The canonical SMILES for 1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-3-(thian-4-yl)propan-2-one is CCn1nc(C)c(Br)c1CC(=O)CC1CCSCC1.
What is the InChIKey of 1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-3-(thian-4-yl)propan-2-one?
The InChIKey is TZIYYOOPYUSWKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrN2OS/c1-3-17-13(14(15)10(2)16-17)9-12(18)8-11-4-6-19-7-5-11/h11H,3-9H2,1-2H3.
What are the key properties of 1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-3-(thian-4-yl)propan-2-one?
1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-3-(thian-4-yl)propan-2-one has a molecular weight of 345.31 g/mol, XLogP of 3.62, 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-ethyl-3-methylpyrazol-5-yl)-3-(thian-4-yl)propan-2-one is sourced from PubChem (CID 105109537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).