methyl 3-oxo-5-pyrazol-1-ylthiophene-2-carboxylate

C9H8N2O3S — CID 170922274

IUPACmethyl 3-oxo-5-pyrazol-1-ylthiophene-2-carboxylate
SMILESCOC(=O)C1SC(n2cccn2)=CC1=O
InChIInChI=1S/C9H8N2O3S/c1-14-9(13)8-6(12)5-7(15-8)11-4-2-3-10-11/h2-5,8H,1H3
InChIKeyJOGIWTXZHQIEDE-UHFFFAOYSA-N
MW224.24 g/mol
LogP0.54
Rot. Bonds2

About methyl 3-oxo-5-pyrazol-1-ylthiophene-2-carboxylate

methyl 3-oxo-5-pyrazol-1-ylthiophene-2-carboxylate (PubChem CID 170922274) has the molecular formula C9H8N2O3S and a molecular weight of 224.24 g/mol. Its IUPAC name is methyl 3-oxo-5-pyrazol-1-ylthiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-oxo-5-pyrazol-1-ylthiophene-2-carboxylate
PubChem CID170922274
Molecular FormulaC9H8N2O3S
Molecular Weight224.24 g/mol
Exact Mass224.03
IUPAC Namemethyl 3-oxo-5-pyrazol-1-ylthiophene-2-carboxylate
SMILESCOC(=O)C1SC(n2cccn2)=CC1=O
InChIInChI=1S/C9H8N2O3S/c1-14-9(13)8-6(12)5-7(15-8)11-4-2-3-10-11/h2-5,8H,1H3
InChIKeyJOGIWTXZHQIEDE-UHFFFAOYSA-N
XLogP0.54
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.24
LogP ≤ 50.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-oxo-5-pyrazol-1-ylthiophene-2-carboxylate?
The IUPAC name of methyl 3-oxo-5-pyrazol-1-ylthiophene-2-carboxylate (CID 170922274) is methyl 3-oxo-5-pyrazol-1-ylthiophene-2-carboxylate.
What is the SMILES notation for methyl 3-oxo-5-pyrazol-1-ylthiophene-2-carboxylate?
The canonical SMILES for methyl 3-oxo-5-pyrazol-1-ylthiophene-2-carboxylate is COC(=O)C1SC(n2cccn2)=CC1=O.
What is the InChIKey of methyl 3-oxo-5-pyrazol-1-ylthiophene-2-carboxylate?
The InChIKey is JOGIWTXZHQIEDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N2O3S/c1-14-9(13)8-6(12)5-7(15-8)11-4-2-3-10-11/h2-5,8H,1H3.
What are the key properties of methyl 3-oxo-5-pyrazol-1-ylthiophene-2-carboxylate?
methyl 3-oxo-5-pyrazol-1-ylthiophene-2-carboxylate has a molecular weight of 224.24 g/mol, XLogP of 0.54, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-oxo-5-pyrazol-1-ylthiophene-2-carboxylate is sourced from PubChem (CID 170922274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).