3-hydroxy-4-(1-methylpyrazol-4-yl)sulfanylbutanoic acid

C8H12N2O3S — CID 82778475

IUPAC3-hydroxy-4-(1-methylpyrazol-4-yl)sulfanylbutanoic acid
SMILESCn1cc(SCC(O)CC(=O)O)cn1
InChIInChI=1S/C8H12N2O3S/c1-10-4-7(3-9-10)14-5-6(11)2-8(12)13/h3-4,6,11H,2,5H2,1H3,(H,12,13)
InChIKeyWWQRJEYVJXTSAV-UHFFFAOYSA-N
MW216.26 g/mol
LogP0.35
Rot. Bonds5

About 3-hydroxy-4-(1-methylpyrazol-4-yl)sulfanylbutanoic acid

3-hydroxy-4-(1-methylpyrazol-4-yl)sulfanylbutanoic acid (PubChem CID 82778475) has the molecular formula C8H12N2O3S and a molecular weight of 216.26 g/mol. Its IUPAC name is 3-hydroxy-4-(1-methylpyrazol-4-yl)sulfanylbutanoic acid.

Molecular Properties

Compound Name3-hydroxy-4-(1-methylpyrazol-4-yl)sulfanylbutanoic acid
PubChem CID82778475
Molecular FormulaC8H12N2O3S
Molecular Weight216.26 g/mol
Exact Mass216.06
IUPAC Name3-hydroxy-4-(1-methylpyrazol-4-yl)sulfanylbutanoic acid
SMILESCn1cc(SCC(O)CC(=O)O)cn1
InChIInChI=1S/C8H12N2O3S/c1-10-4-7(3-9-10)14-5-6(11)2-8(12)13/h3-4,6,11H,2,5H2,1H3,(H,12,13)
InChIKeyWWQRJEYVJXTSAV-UHFFFAOYSA-N
XLogP0.35
TPSA75.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.26
LogP ≤ 50.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-(2-methylpropylamino)-3-(1-methylpyrazol-4-yl)sulfanylpropan-2-ol
CID 115476348
3,3,3-trifluoro-2-[(1-methylpyrazol-4-yl)sulfanylmethyl]propanoic acid
CID 80997384
1-(1-methylpyrazol-4-yl)sulfanyl-3-(propylamino)propan-2-ol
CID 61385188
4-(1-methylpyrazol-4-yl)sulfanylbutanoic acid
CID 61384823
4,4,4-trifluoro-3-(1-methylpyrazol-4-yl)sulfanylbutanoic acid
CID 63100011
1-(1-methylpyrazol-4-yl)sulfanylbutan-2-one
CID 62041072
(3R)-3-amino-3-(1-methylpyrazol-4-yl)propanoic acid
CID 28600208
3-amino-4-(1-methylpyrazol-4-yl)sulfanylbutan-1-ol
CID 64900094
N-(2-methyl-4-oxopentan-3-yl)-2-(1-methylpyrazol-4-yl)sulfanylacetamide
CID 61385169
3-(1-methylpyrazol-4-yl)sulfanyl-2-phenylpropanimidamide
CID 64535906
1-methoxy-3-(1-methylpyrazol-4-yl)sulfanylpropan-2-one
CID 107508323
4-[2-(bromomethyl)butylsulfanyl]-1-methylpyrazole
CID 65000653

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-4-(1-methylpyrazol-4-yl)sulfanylbutanoic acid?
The IUPAC name of 3-hydroxy-4-(1-methylpyrazol-4-yl)sulfanylbutanoic acid (CID 82778475) is 3-hydroxy-4-(1-methylpyrazol-4-yl)sulfanylbutanoic acid.
What is the SMILES notation for 3-hydroxy-4-(1-methylpyrazol-4-yl)sulfanylbutanoic acid?
The canonical SMILES for 3-hydroxy-4-(1-methylpyrazol-4-yl)sulfanylbutanoic acid is Cn1cc(SCC(O)CC(=O)O)cn1.
What is the InChIKey of 3-hydroxy-4-(1-methylpyrazol-4-yl)sulfanylbutanoic acid?
The InChIKey is WWQRJEYVJXTSAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O3S/c1-10-4-7(3-9-10)14-5-6(11)2-8(12)13/h3-4,6,11H,2,5H2,1H3,(H,12,13).
What are the key properties of 3-hydroxy-4-(1-methylpyrazol-4-yl)sulfanylbutanoic acid?
3-hydroxy-4-(1-methylpyrazol-4-yl)sulfanylbutanoic acid has a molecular weight of 216.26 g/mol, XLogP of 0.35, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-4-(1-methylpyrazol-4-yl)sulfanylbutanoic acid is sourced from PubChem (CID 82778475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).