2-(2-pyrazol-1-ylethylsulfanyl)acetic acid

C7H10N2O2S — CID 650467

IUPAC2-(2-pyrazol-1-ylethylsulfanyl)acetic acid
SMILESO=C(O)CSCCn1cccn1
InChIInChI=1S/C7H10N2O2S/c10-7(11)6-12-5-4-9-3-1-2-8-9/h1-3H,4-6H2,(H,10,11)
InChIKeyBNLUXNOOKDRUMU-UHFFFAOYSA-N
MW186.24 g/mol
LogP0.70
Rot. Bonds5

About 2-(2-pyrazol-1-ylethylsulfanyl)acetic acid

2-(2-pyrazol-1-ylethylsulfanyl)acetic acid (PubChem CID 650467) has the molecular formula C7H10N2O2S and a molecular weight of 186.24 g/mol. Its IUPAC name is 2-(2-pyrazol-1-ylethylsulfanyl)acetic acid.

Molecular Properties

Compound Name2-(2-pyrazol-1-ylethylsulfanyl)acetic acid
PubChem CID650467
Molecular FormulaC7H10N2O2S
Molecular Weight186.24 g/mol
Exact Mass186.05
IUPAC Name2-(2-pyrazol-1-ylethylsulfanyl)acetic acid
SMILESO=C(O)CSCCn1cccn1
InChIInChI=1S/C7H10N2O2S/c10-7(11)6-12-5-4-9-3-1-2-8-9/h1-3H,4-6H2,(H,10,11)
InChIKeyBNLUXNOOKDRUMU-UHFFFAOYSA-N
XLogP0.70
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.24
LogP ≤ 50.70
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

1H-Pyrazol-1-ylacetic acid
CID 3717462
Pyrazole-1-butyric acid
CID 3066548
3-(1H-pyrazol-1-yl)propanoic acid
CID 1092972
2-methyl-3-(1H-pyrazol-1-yl)propanoic acid
CID 6483897
[2-(3-Methyl-pyrazol-1-yl)-ethylsulfanyl]-acetic acid
CID 655803
[2-(5-Methyl-pyrazol-1-yl)-ethylsulfanyl]-acetic acid
CID 3127257
2-[(1-methyl-1H-pyrazol-4-yl)sulfanyl]acetic acid
CID 61384942
2-Pyrazol-1-ylacetic acid bromide
CID 172914182
2-Fluoro-2-(1-methylpyrazol-4-yl)sulfanylacetic acid
CID 79357153
(2S)-2-methyl-3-pyrazol-1-ylpropanoic acid
CID 7258873
1-(2-Ethylsulfanylethyl)pyrazole
CID 15665289
Pyrazol-1-ylacetic acid hydrochloride
CID 43810758

Frequently Asked Questions

What is the IUPAC name of 2-(2-pyrazol-1-ylethylsulfanyl)acetic acid?
The IUPAC name of 2-(2-pyrazol-1-ylethylsulfanyl)acetic acid (CID 650467) is 2-(2-pyrazol-1-ylethylsulfanyl)acetic acid.
What is the SMILES notation for 2-(2-pyrazol-1-ylethylsulfanyl)acetic acid?
The canonical SMILES for 2-(2-pyrazol-1-ylethylsulfanyl)acetic acid is O=C(O)CSCCn1cccn1.
What is the InChIKey of 2-(2-pyrazol-1-ylethylsulfanyl)acetic acid?
The InChIKey is BNLUXNOOKDRUMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10N2O2S/c10-7(11)6-12-5-4-9-3-1-2-8-9/h1-3H,4-6H2,(H,10,11).
What are the key properties of 2-(2-pyrazol-1-ylethylsulfanyl)acetic acid?
2-(2-pyrazol-1-ylethylsulfanyl)acetic acid has a molecular weight of 186.24 g/mol, XLogP of 0.70, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-pyrazol-1-ylethylsulfanyl)acetic acid is sourced from PubChem (CID 650467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).