2-[2-(3,5-dimethylpyrazol-1-yl)ethylsulfanyl]acetic acid

C9H14N2O2S — CID 3127258

IUPAC2-[2-(3,5-dimethylpyrazol-1-yl)ethylsulfanyl]acetic acid
SMILESCc1cc(C)n(CCSCC(=O)O)n1
InChIInChI=1S/C9H14N2O2S/c1-7-5-8(2)11(10-7)3-4-14-6-9(12)13/h5H,3-4,6H2,1-2H3,(H,12,13)
InChIKeyZHSAXATXLOTZEP-UHFFFAOYSA-N
MW214.29 g/mol
LogP1.32
Rot. Bonds5

About 2-[2-(3,5-dimethylpyrazol-1-yl)ethylsulfanyl]acetic acid

2-[2-(3,5-dimethylpyrazol-1-yl)ethylsulfanyl]acetic acid (PubChem CID 3127258) has the molecular formula C9H14N2O2S and a molecular weight of 214.29 g/mol. Its IUPAC name is 2-[2-(3,5-dimethylpyrazol-1-yl)ethylsulfanyl]acetic acid.

Molecular Properties

Compound Name2-[2-(3,5-dimethylpyrazol-1-yl)ethylsulfanyl]acetic acid
PubChem CID3127258
Molecular FormulaC9H14N2O2S
Molecular Weight214.29 g/mol
Exact Mass214.08
IUPAC Name2-[2-(3,5-dimethylpyrazol-1-yl)ethylsulfanyl]acetic acid
SMILESCc1cc(C)n(CCSCC(=O)O)n1
InChIInChI=1S/C9H14N2O2S/c1-7-5-8(2)11(10-7)3-4-14-6-9(12)13/h5H,3-4,6H2,1-2H3,(H,12,13)
InChIKeyZHSAXATXLOTZEP-UHFFFAOYSA-N
XLogP1.32
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.29
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3,5-Dimethyl-1H-pyrazol-1-yl)acetic acid
CID 572875
4-(3,5-dimethyl-1H-pyrazol-1-yl)butanoic acid
CID 3159309
3-(3,5-dimethyl-1H-pyrazol-1-yl)propanoic acid
CID 3131824
[2-(3-Methyl-pyrazol-1-yl)-ethylsulfanyl]-acetic acid
CID 655803
3-(3,5-Dimethyl-1H-pyrazol-1-yl)-2-methylpropanoic acid
CID 2758649
[2-(5-Methyl-pyrazol-1-yl)-ethylsulfanyl]-acetic acid
CID 3127257
3-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]propanoic acid
CID 6485413
2-(3,5-dimethyl-1H-pyrazol-1-yl)propanoic acid hydrochloride
CID 45792448
3-(3,5-dimethyl-1H-pyrazol-1-yl)butanoic acid
CID 3159017
Methyl 3-(3,5-Dimethyl-1H-pyrazol-1-yl)propanoate
CID 23006105
2-[2-(3,5-Dimethylpyrazol-1-yl)ethylselanyl]acetic acid
CID 53360296
3-[2-(3,5-Dimethylpyrazol-1-yl)ethylselanyl]propanoic acid
CID 53360297

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,5-dimethylpyrazol-1-yl)ethylsulfanyl]acetic acid?
The IUPAC name of 2-[2-(3,5-dimethylpyrazol-1-yl)ethylsulfanyl]acetic acid (CID 3127258) is 2-[2-(3,5-dimethylpyrazol-1-yl)ethylsulfanyl]acetic acid.
What is the SMILES notation for 2-[2-(3,5-dimethylpyrazol-1-yl)ethylsulfanyl]acetic acid?
The canonical SMILES for 2-[2-(3,5-dimethylpyrazol-1-yl)ethylsulfanyl]acetic acid is Cc1cc(C)n(CCSCC(=O)O)n1.
What is the InChIKey of 2-[2-(3,5-dimethylpyrazol-1-yl)ethylsulfanyl]acetic acid?
The InChIKey is ZHSAXATXLOTZEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O2S/c1-7-5-8(2)11(10-7)3-4-14-6-9(12)13/h5H,3-4,6H2,1-2H3,(H,12,13).
What are the key properties of 2-[2-(3,5-dimethylpyrazol-1-yl)ethylsulfanyl]acetic acid?
2-[2-(3,5-dimethylpyrazol-1-yl)ethylsulfanyl]acetic acid has a molecular weight of 214.29 g/mol, XLogP of 1.32, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,5-dimethylpyrazol-1-yl)ethylsulfanyl]acetic acid is sourced from PubChem (CID 3127258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).