3-[(4-chloro-1,3-diethylpyrazol-5-yl)methylsulfinyl]butanoic acid

C12H19ClN2O3S — CID 66113484

IUPAC3-[(4-chloro-1,3-diethylpyrazol-5-yl)methylsulfinyl]butanoic acid
SMILESCCc1nn(CC)c(CS(=O)C(C)CC(=O)O)c1Cl
InChIInChI=1S/C12H19ClN2O3S/c1-4-9-12(13)10(15(5-2)14-9)7-19(18)8(3)6-11(16)17/h8H,4-7H2,1-3H3,(H,16,17)
InChIKeyWATZNETZHPXXHH-UHFFFAOYSA-N
MW306.82 g/mol
LogP2.23
Rot. Bonds7

About 3-[(4-chloro-1,3-diethylpyrazol-5-yl)methylsulfinyl]butanoic acid

3-[(4-chloro-1,3-diethylpyrazol-5-yl)methylsulfinyl]butanoic acid (PubChem CID 66113484) has the molecular formula C12H19ClN2O3S and a molecular weight of 306.82 g/mol. Its IUPAC name is 3-[(4-chloro-1,3-diethylpyrazol-5-yl)methylsulfinyl]butanoic acid.

Molecular Properties

Compound Name3-[(4-chloro-1,3-diethylpyrazol-5-yl)methylsulfinyl]butanoic acid
PubChem CID66113484
Molecular FormulaC12H19ClN2O3S
Molecular Weight306.82 g/mol
Exact Mass306.08
IUPAC Name3-[(4-chloro-1,3-diethylpyrazol-5-yl)methylsulfinyl]butanoic acid
SMILESCCc1nn(CC)c(CS(=O)C(C)CC(=O)O)c1Cl
InChIInChI=1S/C12H19ClN2O3S/c1-4-9-12(13)10(15(5-2)14-9)7-19(18)8(3)6-11(16)17/h8H,4-7H2,1-3H3,(H,16,17)
InChIKeyWATZNETZHPXXHH-UHFFFAOYSA-N
XLogP2.23
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.82
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(4-chloro-1,3-diethylpyrazol-5-yl)methyl]-2,3-dimethylbutanoic acid
CID 83148157
1-[(4-chloro-1,3-diethylpyrazol-5-yl)methylsulfinyl]butan-2-amine
CID 81194579
2-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methylsulfinyl]butanoic acid
CID 105355535
1-(4-chloro-1,3-diethylpyrazol-5-yl)-4,6,6-trimethylheptan-2-one
CID 115778561
1-amino-3-(4-chloro-1,3-diethylpyrazol-5-yl)propan-2-one
CID 116548422
1-(4-chloro-1,3-diethylpyrazol-5-yl)-4-ethyl-3-hydroxyhexan-2-one
CID 103458608
2-(4-chloro-1,3-diethylpyrazol-5-yl)-1-(3-propan-2-ylimidazol-4-yl)ethanol
CID 66164228
1-(4-chloro-1,3-diethylpyrazol-5-yl)-3-methoxy-4-methylpentan-2-one
CID 116708338
4-chloro-5-[[1-(1-chloroethyl)cyclopropyl]methyl]-1,3-diethylpyrazole
CID 106798368
2-[(4-chloro-1,3-diethylpyrazol-5-yl)methylamino]-3-methylbutanamide
CID 106344866
1-(4-chloro-1,3-diethylpyrazol-5-yl)-4-methylpent-3-en-2-one
CID 103455647
1-(4-chloro-1,3-diethylpyrazol-5-yl)-3-methylsulfonylbutan-2-amine
CID 105001433

Frequently Asked Questions

What is the IUPAC name of 3-[(4-chloro-1,3-diethylpyrazol-5-yl)methylsulfinyl]butanoic acid?
The IUPAC name of 3-[(4-chloro-1,3-diethylpyrazol-5-yl)methylsulfinyl]butanoic acid (CID 66113484) is 3-[(4-chloro-1,3-diethylpyrazol-5-yl)methylsulfinyl]butanoic acid.
What is the SMILES notation for 3-[(4-chloro-1,3-diethylpyrazol-5-yl)methylsulfinyl]butanoic acid?
The canonical SMILES for 3-[(4-chloro-1,3-diethylpyrazol-5-yl)methylsulfinyl]butanoic acid is CCc1nn(CC)c(CS(=O)C(C)CC(=O)O)c1Cl.
What is the InChIKey of 3-[(4-chloro-1,3-diethylpyrazol-5-yl)methylsulfinyl]butanoic acid?
The InChIKey is WATZNETZHPXXHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19ClN2O3S/c1-4-9-12(13)10(15(5-2)14-9)7-19(18)8(3)6-11(16)17/h8H,4-7H2,1-3H3,(H,16,17).
What are the key properties of 3-[(4-chloro-1,3-diethylpyrazol-5-yl)methylsulfinyl]butanoic acid?
3-[(4-chloro-1,3-diethylpyrazol-5-yl)methylsulfinyl]butanoic acid has a molecular weight of 306.82 g/mol, XLogP of 2.23, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chloro-1,3-diethylpyrazol-5-yl)methylsulfinyl]butanoic acid is sourced from PubChem (CID 66113484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).