3-methyl-2-(2-pyrazol-1-ylethylsulfanyl)butanoic acid

C10H16N2O2S — CID 105353502

IUPAC3-methyl-2-(2-pyrazol-1-ylethylsulfanyl)butanoic acid
SMILESCC(C)C(SCCn1cccn1)C(=O)O
InChIInChI=1S/C10H16N2O2S/c1-8(2)9(10(13)14)15-7-6-12-5-3-4-11-12/h3-5,8-9H,6-7H2,1-2H3,(H,13,14)
InChIKeyIORMSKMQEWVHAQ-UHFFFAOYSA-N
MW228.32 g/mol
LogP1.73
Rot. Bonds6

About 3-methyl-2-(2-pyrazol-1-ylethylsulfanyl)butanoic acid

3-methyl-2-(2-pyrazol-1-ylethylsulfanyl)butanoic acid (PubChem CID 105353502) has the molecular formula C10H16N2O2S and a molecular weight of 228.32 g/mol. Its IUPAC name is 3-methyl-2-(2-pyrazol-1-ylethylsulfanyl)butanoic acid.

Molecular Properties

Compound Name3-methyl-2-(2-pyrazol-1-ylethylsulfanyl)butanoic acid
PubChem CID105353502
Molecular FormulaC10H16N2O2S
Molecular Weight228.32 g/mol
Exact Mass228.09
IUPAC Name3-methyl-2-(2-pyrazol-1-ylethylsulfanyl)butanoic acid
SMILESCC(C)C(SCCn1cccn1)C(=O)O
InChIInChI=1S/C10H16N2O2S/c1-8(2)9(10(13)14)15-7-6-12-5-3-4-11-12/h3-5,8-9H,6-7H2,1-2H3,(H,13,14)
InChIKeyIORMSKMQEWVHAQ-UHFFFAOYSA-N
XLogP1.73
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.32
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(2-pyrazol-1-ylethylsulfanyl)butanoic acid
CID 66138738
2-amino-3-(2-pyrazol-1-ylethylsulfanyl)propanoic acid
CID 61492079
3-(2-pyrazol-1-ylethylsulfanyl)butan-1-amine
CID 66230492
3-methyl-2-(3-pyrazol-1-ylpropanoylamino)butanoic acid
CID 43211036
2-[methyl(3-pyrazol-1-ylpropyl)amino]butanoic acid
CID 122566091
(2R)-3,3-dimethyl-2-(3-pyrazol-1-ylpropanoylamino)butanoic acid
CID 113353064
2-(2-pyrazol-1-ylethylamino)hexanoic acid
CID 103247140
1-pentylpyrazole;propane
CID 156859541
(2S)-3-methyl-2-(3-pyrazol-1-ylpropanoylamino)pentanoic acid
CID 61172899
(2R)-4-methyl-2-(3-pyrazol-1-ylpropanoylamino)pentanoic acid
CID 28788895
3-methyl-1-pyrazol-1-ylbutan-2-one
CID 59531413
2-[methyl(3-pyrazol-1-ylpropyl)amino]butanoic acid;2,2,2-trifluoroacetic acid
CID 154908210

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-(2-pyrazol-1-ylethylsulfanyl)butanoic acid?
The IUPAC name of 3-methyl-2-(2-pyrazol-1-ylethylsulfanyl)butanoic acid (CID 105353502) is 3-methyl-2-(2-pyrazol-1-ylethylsulfanyl)butanoic acid.
What is the SMILES notation for 3-methyl-2-(2-pyrazol-1-ylethylsulfanyl)butanoic acid?
The canonical SMILES for 3-methyl-2-(2-pyrazol-1-ylethylsulfanyl)butanoic acid is CC(C)C(SCCn1cccn1)C(=O)O.
What is the InChIKey of 3-methyl-2-(2-pyrazol-1-ylethylsulfanyl)butanoic acid?
The InChIKey is IORMSKMQEWVHAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O2S/c1-8(2)9(10(13)14)15-7-6-12-5-3-4-11-12/h3-5,8-9H,6-7H2,1-2H3,(H,13,14).
What are the key properties of 3-methyl-2-(2-pyrazol-1-ylethylsulfanyl)butanoic acid?
3-methyl-2-(2-pyrazol-1-ylethylsulfanyl)butanoic acid has a molecular weight of 228.32 g/mol, XLogP of 1.73, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-(2-pyrazol-1-ylethylsulfanyl)butanoic acid is sourced from PubChem (CID 105353502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).