1-(4-chloro-1-propylpyrazol-5-yl)-2-(2-methylpropylsulfanyl)ethanone

C12H19ClN2OS — CID 114640482

IUPAC1-(4-chloro-1-propylpyrazol-5-yl)-2-(2-methylpropylsulfanyl)ethanone
SMILESCCCn1ncc(Cl)c1C(=O)CSCC(C)C
InChIInChI=1S/C12H19ClN2OS/c1-4-5-15-12(10(13)6-14-15)11(16)8-17-7-9(2)3/h6,9H,4-5,7-8H2,1-3H3
InChIKeyWMZFCSHHJSYROD-UHFFFAOYSA-N
MW274.82 g/mol
LogP3.52
Rot. Bonds7

About 1-(4-chloro-1-propylpyrazol-5-yl)-2-(2-methylpropylsulfanyl)ethanone

1-(4-chloro-1-propylpyrazol-5-yl)-2-(2-methylpropylsulfanyl)ethanone (PubChem CID 114640482) has the molecular formula C12H19ClN2OS and a molecular weight of 274.82 g/mol. Its IUPAC name is 1-(4-chloro-1-propylpyrazol-5-yl)-2-(2-methylpropylsulfanyl)ethanone.

Molecular Properties

Compound Name1-(4-chloro-1-propylpyrazol-5-yl)-2-(2-methylpropylsulfanyl)ethanone
PubChem CID114640482
Molecular FormulaC12H19ClN2OS
Molecular Weight274.82 g/mol
Exact Mass274.09
IUPAC Name1-(4-chloro-1-propylpyrazol-5-yl)-2-(2-methylpropylsulfanyl)ethanone
SMILESCCCn1ncc(Cl)c1C(=O)CSCC(C)C
InChIInChI=1S/C12H19ClN2OS/c1-4-5-15-12(10(13)6-14-15)11(16)8-17-7-9(2)3/h6,9H,4-5,7-8H2,1-3H3
InChIKeyWMZFCSHHJSYROD-UHFFFAOYSA-N
XLogP3.52
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.82
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-chloro-1-propylpyrazol-5-yl)butan-1-one
CID 114639264
3-amino-1-(4-chloro-1-propylpyrazol-5-yl)propan-1-one
CID 114668210
1-(4-chloro-1-propylpyrazol-5-yl)-4-methoxy-3-methylbutan-1-one
CID 105131020
1-(4-chloro-1-propylpyrazol-5-yl)octan-1-one
CID 115805677
2-(aminomethyl)-1-(4-chloro-1-propylpyrazol-5-yl)-3-methylbutan-1-one
CID 114669398
1-(4-chloro-1-propylpyrazol-5-yl)propane-1,2-diol
CID 103452617
6-amino-1-(4-chloro-1-propylpyrazol-5-yl)hexan-1-one
CID 114668173
(4-chloro-1-propylpyrazol-5-yl)-(5-methylpyrimidin-2-yl)methanone
CID 114642103
(4-chloro-1-propylpyrazol-5-yl)-(1-methylpyrazol-4-yl)methanone
CID 114640551
2-(azetidin-3-yl)-1-(4-chloro-1-propylpyrazol-5-yl)ethanone
CID 114669802
5-amino-1-(4-chloro-1-propylpyrazol-5-yl)-2-methylpentan-1-one
CID 114671285
6-amino-1-(4-chloro-1-propylpyrazol-5-yl)-4-ethylhexan-1-one
CID 114669598

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-1-propylpyrazol-5-yl)-2-(2-methylpropylsulfanyl)ethanone?
The IUPAC name of 1-(4-chloro-1-propylpyrazol-5-yl)-2-(2-methylpropylsulfanyl)ethanone (CID 114640482) is 1-(4-chloro-1-propylpyrazol-5-yl)-2-(2-methylpropylsulfanyl)ethanone.
What is the SMILES notation for 1-(4-chloro-1-propylpyrazol-5-yl)-2-(2-methylpropylsulfanyl)ethanone?
The canonical SMILES for 1-(4-chloro-1-propylpyrazol-5-yl)-2-(2-methylpropylsulfanyl)ethanone is CCCn1ncc(Cl)c1C(=O)CSCC(C)C.
What is the InChIKey of 1-(4-chloro-1-propylpyrazol-5-yl)-2-(2-methylpropylsulfanyl)ethanone?
The InChIKey is WMZFCSHHJSYROD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19ClN2OS/c1-4-5-15-12(10(13)6-14-15)11(16)8-17-7-9(2)3/h6,9H,4-5,7-8H2,1-3H3.
What are the key properties of 1-(4-chloro-1-propylpyrazol-5-yl)-2-(2-methylpropylsulfanyl)ethanone?
1-(4-chloro-1-propylpyrazol-5-yl)-2-(2-methylpropylsulfanyl)ethanone has a molecular weight of 274.82 g/mol, XLogP of 3.52, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-1-propylpyrazol-5-yl)-2-(2-methylpropylsulfanyl)ethanone is sourced from PubChem (CID 114640482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).