5-methyl-2-thiophen-2-yl-1H-pyrazol-3-one

C8H8N2OS — CID 12517261

IUPAC5-methyl-2-thiophen-2-yl-1H-pyrazol-3-one
SMILESCc1cc(=O)n(-c2cccs2)[nH]1
InChIInChI=1S/C8H8N2OS/c1-6-5-7(11)10(9-6)8-3-2-4-12-8/h2-5,9H,1H3
InChIKeyHDSKZTJVAIOXPM-UHFFFAOYSA-N
MW180.23 g/mol
LogP1.54
Rot. Bonds1

About 5-methyl-2-thiophen-2-yl-1H-pyrazol-3-one

5-methyl-2-thiophen-2-yl-1H-pyrazol-3-one (PubChem CID 12517261) has the molecular formula C8H8N2OS and a molecular weight of 180.23 g/mol. Its IUPAC name is 5-methyl-2-thiophen-2-yl-1H-pyrazol-3-one.

Molecular Properties

Compound Name5-methyl-2-thiophen-2-yl-1H-pyrazol-3-one
PubChem CID12517261
Molecular FormulaC8H8N2OS
Molecular Weight180.23 g/mol
Exact Mass180.04
IUPAC Name5-methyl-2-thiophen-2-yl-1H-pyrazol-3-one
SMILESCc1cc(=O)n(-c2cccs2)[nH]1
InChIInChI=1S/C8H8N2OS/c1-6-5-7(11)10(9-6)8-3-2-4-12-8/h2-5,9H,1H3
InChIKeyHDSKZTJVAIOXPM-UHFFFAOYSA-N
XLogP1.54
TPSA37.79 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.23
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-thiophen-2-yl-1H-pyrazol-3-one?
The IUPAC name of 5-methyl-2-thiophen-2-yl-1H-pyrazol-3-one (CID 12517261) is 5-methyl-2-thiophen-2-yl-1H-pyrazol-3-one.
What is the SMILES notation for 5-methyl-2-thiophen-2-yl-1H-pyrazol-3-one?
The canonical SMILES for 5-methyl-2-thiophen-2-yl-1H-pyrazol-3-one is Cc1cc(=O)n(-c2cccs2)[nH]1.
What is the InChIKey of 5-methyl-2-thiophen-2-yl-1H-pyrazol-3-one?
The InChIKey is HDSKZTJVAIOXPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N2OS/c1-6-5-7(11)10(9-6)8-3-2-4-12-8/h2-5,9H,1H3.
What are the key properties of 5-methyl-2-thiophen-2-yl-1H-pyrazol-3-one?
5-methyl-2-thiophen-2-yl-1H-pyrazol-3-one has a molecular weight of 180.23 g/mol, XLogP of 1.54, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-thiophen-2-yl-1H-pyrazol-3-one is sourced from PubChem (CID 12517261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).