ethyl 5-(1-hydroxy-1-sulfanylethyl)-1H-pyrazole-4-carboxylate

C8H12N2O3S — CID 145046879

IUPACethyl 5-(1-hydroxy-1-sulfanylethyl)-1H-pyrazole-4-carboxylate
SMILESCCOC(=O)c1cn[nH]c1C(C)(O)S
InChIInChI=1S/C8H12N2O3S/c1-3-13-7(11)5-4-9-10-6(5)8(2,12)14/h4,12,14H,3H2,1-2H3,(H,9,10)
InChIKeyOTPLMSGARRUBOF-UHFFFAOYSA-N
MW216.26 g/mol
LogP0.68
Rot. Bonds3

About ethyl 5-(1-hydroxy-1-sulfanylethyl)-1H-pyrazole-4-carboxylate

ethyl 5-(1-hydroxy-1-sulfanylethyl)-1H-pyrazole-4-carboxylate (PubChem CID 145046879) has the molecular formula C8H12N2O3S and a molecular weight of 216.26 g/mol. Its IUPAC name is ethyl 5-(1-hydroxy-1-sulfanylethyl)-1H-pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-(1-hydroxy-1-sulfanylethyl)-1H-pyrazole-4-carboxylate
PubChem CID145046879
Molecular FormulaC8H12N2O3S
Molecular Weight216.26 g/mol
Exact Mass216.06
IUPAC Nameethyl 5-(1-hydroxy-1-sulfanylethyl)-1H-pyrazole-4-carboxylate
SMILESCCOC(=O)c1cn[nH]c1C(C)(O)S
InChIInChI=1S/C8H12N2O3S/c1-3-13-7(11)5-4-9-10-6(5)8(2,12)14/h4,12,14H,3H2,1-2H3,(H,9,10)
InChIKeyOTPLMSGARRUBOF-UHFFFAOYSA-N
XLogP0.68
TPSA75.21 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.26
LogP ≤ 50.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

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ethyl 5-(cyclopropylmethoxy)-1H-pyrazole-4-carboxylate
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Frequently Asked Questions

What is the IUPAC name of ethyl 5-(1-hydroxy-1-sulfanylethyl)-1H-pyrazole-4-carboxylate?
The IUPAC name of ethyl 5-(1-hydroxy-1-sulfanylethyl)-1H-pyrazole-4-carboxylate (CID 145046879) is ethyl 5-(1-hydroxy-1-sulfanylethyl)-1H-pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 5-(1-hydroxy-1-sulfanylethyl)-1H-pyrazole-4-carboxylate?
The canonical SMILES for ethyl 5-(1-hydroxy-1-sulfanylethyl)-1H-pyrazole-4-carboxylate is CCOC(=O)c1cn[nH]c1C(C)(O)S.
What is the InChIKey of ethyl 5-(1-hydroxy-1-sulfanylethyl)-1H-pyrazole-4-carboxylate?
The InChIKey is OTPLMSGARRUBOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O3S/c1-3-13-7(11)5-4-9-10-6(5)8(2,12)14/h4,12,14H,3H2,1-2H3,(H,9,10).
What are the key properties of ethyl 5-(1-hydroxy-1-sulfanylethyl)-1H-pyrazole-4-carboxylate?
ethyl 5-(1-hydroxy-1-sulfanylethyl)-1H-pyrazole-4-carboxylate has a molecular weight of 216.26 g/mol, XLogP of 0.68, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(1-hydroxy-1-sulfanylethyl)-1H-pyrazole-4-carboxylate is sourced from PubChem (CID 145046879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).