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

C9H14N2O2Se — CID 53360296

IUPAC2-[2-(3,5-dimethylpyrazol-1-yl)ethylselanyl]acetic acid
SMILESCc1cc(C)n(CC[Se]CC(=O)O)n1
InChIInChI=1S/C9H14N2O2Se/c1-7-5-8(2)11(10-7)3-4-14-6-9(12)13/h5H,3-4,6H2,1-2H3,(H,12,13)
InChIKeySSIAIQSLMSEULH-UHFFFAOYSA-N
MW261.18 g/mol
LogP1.13
Rot. Bonds5

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

2-[2-(3,5-dimethylpyrazol-1-yl)ethylselanyl]acetic acid (PubChem CID 53360296) has the molecular formula C9H14N2O2Se and a molecular weight of 261.18 g/mol. Its IUPAC name is 2-[2-(3,5-dimethylpyrazol-1-yl)ethylselanyl]acetic acid.

Molecular Properties

Compound Name2-[2-(3,5-dimethylpyrazol-1-yl)ethylselanyl]acetic acid
PubChem CID53360296
Molecular FormulaC9H14N2O2Se
Molecular Weight261.18 g/mol
Exact Mass262.02
IUPAC Name2-[2-(3,5-dimethylpyrazol-1-yl)ethylselanyl]acetic acid
SMILESCc1cc(C)n(CC[Se]CC(=O)O)n1
InChIInChI=1S/C9H14N2O2Se/c1-7-5-8(2)11(10-7)3-4-14-6-9(12)13/h5H,3-4,6H2,1-2H3,(H,12,13)
InChIKeySSIAIQSLMSEULH-UHFFFAOYSA-N
XLogP1.13
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.18
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,5-dimethylpyrazol-1-yl)ethylselanyl]acetic acid?
The IUPAC name of 2-[2-(3,5-dimethylpyrazol-1-yl)ethylselanyl]acetic acid (CID 53360296) is 2-[2-(3,5-dimethylpyrazol-1-yl)ethylselanyl]acetic acid.
What is the SMILES notation for 2-[2-(3,5-dimethylpyrazol-1-yl)ethylselanyl]acetic acid?
The canonical SMILES for 2-[2-(3,5-dimethylpyrazol-1-yl)ethylselanyl]acetic acid is Cc1cc(C)n(CC[Se]CC(=O)O)n1.
What is the InChIKey of 2-[2-(3,5-dimethylpyrazol-1-yl)ethylselanyl]acetic acid?
The InChIKey is SSIAIQSLMSEULH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O2Se/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)ethylselanyl]acetic acid?
2-[2-(3,5-dimethylpyrazol-1-yl)ethylselanyl]acetic acid has a molecular weight of 261.18 g/mol, XLogP of 1.13, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,5-dimethylpyrazol-1-yl)ethylselanyl]acetic acid is sourced from PubChem (CID 53360296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).