2-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methylsulfinyl]butanoic acid

C11H17ClN2O3S — CID 105355535

IUPAC2-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methylsulfinyl]butanoic acid
SMILESCCc1nn(C)c(CS(=O)C(CC)C(=O)O)c1Cl
InChIInChI=1S/C11H17ClN2O3S/c1-4-7-10(12)8(14(3)13-7)6-18(17)9(5-2)11(15)16/h9H,4-6H2,1-3H3,(H,15,16)
InChIKeyWAVPXUNENHHWFD-UHFFFAOYSA-N
MW292.79 g/mol
LogP1.75
Rot. Bonds6

About 2-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methylsulfinyl]butanoic acid

2-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methylsulfinyl]butanoic acid (PubChem CID 105355535) has the molecular formula C11H17ClN2O3S and a molecular weight of 292.79 g/mol. Its IUPAC name is 2-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methylsulfinyl]butanoic acid.

Molecular Properties

Compound Name2-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methylsulfinyl]butanoic acid
PubChem CID105355535
Molecular FormulaC11H17ClN2O3S
Molecular Weight292.79 g/mol
Exact Mass292.06
IUPAC Name2-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methylsulfinyl]butanoic acid
SMILESCCc1nn(C)c(CS(=O)C(CC)C(=O)O)c1Cl
InChIInChI=1S/C11H17ClN2O3S/c1-4-7-10(12)8(14(3)13-7)6-18(17)9(5-2)11(15)16/h9H,4-6H2,1-3H3,(H,15,16)
InChIKeyWAVPXUNENHHWFD-UHFFFAOYSA-N
XLogP1.75
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.79
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-amino-3-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)propanoic acid
CID 106702822
1-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methylsulfinyl]butan-2-amine
CID 81189159
2-[(1-methylindazol-3-yl)methylsulfinyl]butanoic acid
CID 105355407
(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methanol
CID 57359274
3-[(4-chloro-1,3-diethylpyrazol-5-yl)methylsulfinyl]butanoic acid
CID 66113484
2-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methylsulfinyl]butanoic acid
CID 105355449
3-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-2-(3-methylphenyl)propanoic acid
CID 79431571
2-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methylsulfanyl]-2-methylpropanoic acid
CID 81227720
1-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-3-cyclopropylbutan-2-one
CID 114980481
1-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-3-methyl-4-(methylamino)butan-2-one
CID 116587031
2-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-N'-hydroxyethanimidamide
CID 77103344
3-amino-1-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-3-methylpentan-2-one
CID 116590517

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methylsulfinyl]butanoic acid?
The IUPAC name of 2-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methylsulfinyl]butanoic acid (CID 105355535) is 2-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methylsulfinyl]butanoic acid.
What is the SMILES notation for 2-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methylsulfinyl]butanoic acid?
The canonical SMILES for 2-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methylsulfinyl]butanoic acid is CCc1nn(C)c(CS(=O)C(CC)C(=O)O)c1Cl.
What is the InChIKey of 2-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methylsulfinyl]butanoic acid?
The InChIKey is WAVPXUNENHHWFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17ClN2O3S/c1-4-7-10(12)8(14(3)13-7)6-18(17)9(5-2)11(15)16/h9H,4-6H2,1-3H3,(H,15,16).
What are the key properties of 2-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methylsulfinyl]butanoic acid?
2-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methylsulfinyl]butanoic acid has a molecular weight of 292.79 g/mol, XLogP of 1.75, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methylsulfinyl]butanoic acid is sourced from PubChem (CID 105355535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).