1-(4-bromophenyl)sulfanyl-3-(1,3-diethylpyrazol-5-yl)propan-2-one

C16H19BrN2OS — CID 66055470

IUPAC1-(4-bromophenyl)sulfanyl-3-(1,3-diethylpyrazol-5-yl)propan-2-one
SMILESCCc1cc(CC(=O)CSc2ccc(Br)cc2)n(CC)n1
InChIInChI=1S/C16H19BrN2OS/c1-3-13-9-14(19(4-2)18-13)10-15(20)11-21-16-7-5-12(17)6-8-16/h5-9H,3-4,10-11H2,1-2H3
InChIKeyKDADPWLCSPZLDD-UHFFFAOYSA-N
MW367.31 g/mol
LogP4.13
Rot. Bonds7

About 1-(4-bromophenyl)sulfanyl-3-(1,3-diethylpyrazol-5-yl)propan-2-one

1-(4-bromophenyl)sulfanyl-3-(1,3-diethylpyrazol-5-yl)propan-2-one (PubChem CID 66055470) has the molecular formula C16H19BrN2OS and a molecular weight of 367.31 g/mol. Its IUPAC name is 1-(4-bromophenyl)sulfanyl-3-(1,3-diethylpyrazol-5-yl)propan-2-one.

Molecular Properties

Compound Name1-(4-bromophenyl)sulfanyl-3-(1,3-diethylpyrazol-5-yl)propan-2-one
PubChem CID66055470
Molecular FormulaC16H19BrN2OS
Molecular Weight367.31 g/mol
Exact Mass366.04
IUPAC Name1-(4-bromophenyl)sulfanyl-3-(1,3-diethylpyrazol-5-yl)propan-2-one
SMILESCCc1cc(CC(=O)CSc2ccc(Br)cc2)n(CC)n1
InChIInChI=1S/C16H19BrN2OS/c1-3-13-9-14(19(4-2)18-13)10-15(20)11-21-16-7-5-12(17)6-8-16/h5-9H,3-4,10-11H2,1-2H3
InChIKeyKDADPWLCSPZLDD-UHFFFAOYSA-N
XLogP4.13
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.31
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2-bromophenyl)sulfanyl-3-(1,3-diethylpyrazol-5-yl)propan-2-one
CID 66142679
1-(4-bromo-2-fluorophenyl)-2-(1,3-diethylpyrazol-5-yl)ethanone
CID 114905757
4-(diethylamino)-1-(1,3-diethylpyrazol-5-yl)butan-2-one
CID 79076883
1-anilino-3-(1,3-diethylpyrazol-5-yl)propan-2-one
CID 116555433
1-(4,5-dibromothiophen-2-yl)-2-(1,3-diethylpyrazol-5-yl)ethanone
CID 115778844
1-(3-bromo-2-pyridinyl)-2-(1,3-diethylpyrazol-5-yl)ethanone
CID 113398236
1-(4-bromophenyl)sulfanylhexan-2-one
CID 66056259
1-(4-bromophenyl)sulfanyl-3-(3-methylphenyl)propan-2-one
CID 66057251
1-(3-bromo-4-methoxyphenyl)-2-(1,3-diethylpyrazol-5-yl)ethanone
CID 115778986
1-(3-bromo-4-methoxyphenyl)-3-(4-bromophenyl)sulfanylpropan-2-one
CID 66057058
2-(3-bromophenyl)-3-(1,3-diethylpyrazol-5-yl)propanoic acid
CID 79431382
1-(3-bromophenyl)sulfanyl-3-(2-ethyl-1,2,4-triazol-3-yl)propan-2-one
CID 66144135

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)sulfanyl-3-(1,3-diethylpyrazol-5-yl)propan-2-one?
The IUPAC name of 1-(4-bromophenyl)sulfanyl-3-(1,3-diethylpyrazol-5-yl)propan-2-one (CID 66055470) is 1-(4-bromophenyl)sulfanyl-3-(1,3-diethylpyrazol-5-yl)propan-2-one.
What is the SMILES notation for 1-(4-bromophenyl)sulfanyl-3-(1,3-diethylpyrazol-5-yl)propan-2-one?
The canonical SMILES for 1-(4-bromophenyl)sulfanyl-3-(1,3-diethylpyrazol-5-yl)propan-2-one is CCc1cc(CC(=O)CSc2ccc(Br)cc2)n(CC)n1.
What is the InChIKey of 1-(4-bromophenyl)sulfanyl-3-(1,3-diethylpyrazol-5-yl)propan-2-one?
The InChIKey is KDADPWLCSPZLDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrN2OS/c1-3-13-9-14(19(4-2)18-13)10-15(20)11-21-16-7-5-12(17)6-8-16/h5-9H,3-4,10-11H2,1-2H3.
What are the key properties of 1-(4-bromophenyl)sulfanyl-3-(1,3-diethylpyrazol-5-yl)propan-2-one?
1-(4-bromophenyl)sulfanyl-3-(1,3-diethylpyrazol-5-yl)propan-2-one has a molecular weight of 367.31 g/mol, XLogP of 4.13, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)sulfanyl-3-(1,3-diethylpyrazol-5-yl)propan-2-one is sourced from PubChem (CID 66055470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).