(2S)-2-[4-(1,2-dihydroxy-4-sulfanylbutyl)pyrazol-1-yl]propanoic acid

C10H16N2O4S — CID 171874468

IUPAC(2S)-2-[4-(1,2-dihydroxy-4-sulfanylbutyl)pyrazol-1-yl]propanoic acid
SMILESC[C@@H](C(=O)O)n1cc(C(O)C(O)CCS)cn1
InChIInChI=1S/C10H16N2O4S/c1-6(10(15)16)12-5-7(4-11-12)9(14)8(13)2-3-17/h4-6,8-9,13-14,17H,2-3H2,1H3,(H,15,16)/t6-,8?,9?/m0/s1
InChIKeyHPVAHQSUUKYKST-GVWIPJJGSA-N
MW260.31 g/mol
LogP0.24
Rot. Bonds6

About (2S)-2-[4-(1,2-dihydroxy-4-sulfanylbutyl)pyrazol-1-yl]propanoic acid

(2S)-2-[4-(1,2-dihydroxy-4-sulfanylbutyl)pyrazol-1-yl]propanoic acid (PubChem CID 171874468) has the molecular formula C10H16N2O4S and a molecular weight of 260.31 g/mol. Its IUPAC name is (2S)-2-[4-(1,2-dihydroxy-4-sulfanylbutyl)pyrazol-1-yl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[4-(1,2-dihydroxy-4-sulfanylbutyl)pyrazol-1-yl]propanoic acid
PubChem CID171874468
Molecular FormulaC10H16N2O4S
Molecular Weight260.31 g/mol
Exact Mass260.08
IUPAC Name(2S)-2-[4-(1,2-dihydroxy-4-sulfanylbutyl)pyrazol-1-yl]propanoic acid
SMILESC[C@@H](C(=O)O)n1cc(C(O)C(O)CCS)cn1
InChIInChI=1S/C10H16N2O4S/c1-6(10(15)16)12-5-7(4-11-12)9(14)8(13)2-3-17/h4-6,8-9,13-14,17H,2-3H2,1H3,(H,15,16)/t6-,8?,9?/m0/s1
InChIKeyHPVAHQSUUKYKST-GVWIPJJGSA-N
XLogP0.24
TPSA95.58 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.31
LogP ≤ 50.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[4-(3-bromo-1,2-dihydroxypropyl)pyrazol-1-yl]propanoic acid
CID 171860358
(2S)-2-[4-(1,2-dihydroxy-4-methoxy-4-oxobutyl)pyrazol-1-yl]propanoic acid
CID 171895966
(2S)-2-[4-(1,2-dihydroxy-3-methoxy-3-oxopropyl)pyrazol-1-yl]propanoic acid
CID 171864431
(2S)-2-(4-chloropyrazol-1-yl)propanoic acid
CID 7026118
2-(4-carbamoylpyrazol-1-yl)propanoic acid
CID 19623315
4-hydroxy-2,3-dimethyl-4-(1-propylpyrazol-4-yl)butanoic acid
CID 103572854
2-[4-(diethylcarbamoyl)pyrazol-1-yl]propanoic acid
CID 19622048
2-(4-chloropyrazol-1-yl)-N-(2-sulfanylethyl)propanamide
CID 19538486
1-[1-(2-methylpropyl)pyrazol-4-yl]-3-sulfanylpropane-1,2-diol
CID 170821000
2-amino-5-(1,2-dihydroxy-4-sulfanylbutyl)pyridine-3-carboxylic acid
CID 171874465
3,4-dihydroxy-4-(1-propylpyrazol-4-yl)butanamide
CID 171898832
1-(1-methylpyrazol-4-yl)pentane-1,2-diol
CID 103454881

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-(1,2-dihydroxy-4-sulfanylbutyl)pyrazol-1-yl]propanoic acid?
The IUPAC name of (2S)-2-[4-(1,2-dihydroxy-4-sulfanylbutyl)pyrazol-1-yl]propanoic acid (CID 171874468) is (2S)-2-[4-(1,2-dihydroxy-4-sulfanylbutyl)pyrazol-1-yl]propanoic acid.
What is the SMILES notation for (2S)-2-[4-(1,2-dihydroxy-4-sulfanylbutyl)pyrazol-1-yl]propanoic acid?
The canonical SMILES for (2S)-2-[4-(1,2-dihydroxy-4-sulfanylbutyl)pyrazol-1-yl]propanoic acid is C[C@@H](C(=O)O)n1cc(C(O)C(O)CCS)cn1.
What is the InChIKey of (2S)-2-[4-(1,2-dihydroxy-4-sulfanylbutyl)pyrazol-1-yl]propanoic acid?
The InChIKey is HPVAHQSUUKYKST-GVWIPJJGSA-N. The full InChI is InChI=1S/C10H16N2O4S/c1-6(10(15)16)12-5-7(4-11-12)9(14)8(13)2-3-17/h4-6,8-9,13-14,17H,2-3H2,1H3,(H,15,16)/t6-,8?,9?/m0/s1.
What are the key properties of (2S)-2-[4-(1,2-dihydroxy-4-sulfanylbutyl)pyrazol-1-yl]propanoic acid?
(2S)-2-[4-(1,2-dihydroxy-4-sulfanylbutyl)pyrazol-1-yl]propanoic acid has a molecular weight of 260.31 g/mol, XLogP of 0.24, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-(1,2-dihydroxy-4-sulfanylbutyl)pyrazol-1-yl]propanoic acid is sourced from PubChem (CID 171874468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).