3-oxo-2-thiophen-2-yl-1H-pyrazole-5-carboxylic acid

C8H6N2O3S — CID 83807988

IUPAC3-oxo-2-thiophen-2-yl-1H-pyrazole-5-carboxylic acid
SMILESO=C(O)c1cc(=O)n(-c2cccs2)[nH]1
InChIInChI=1S/C8H6N2O3S/c11-6-4-5(8(12)13)9-10(6)7-2-1-3-14-7/h1-4,9H,(H,12,13)
InChIKeyFBXHFNSWYJNVLZ-UHFFFAOYSA-N
MW210.21 g/mol
LogP0.93
Rot. Bonds2

About 3-oxo-2-thiophen-2-yl-1H-pyrazole-5-carboxylic acid

3-oxo-2-thiophen-2-yl-1H-pyrazole-5-carboxylic acid (PubChem CID 83807988) has the molecular formula C8H6N2O3S and a molecular weight of 210.21 g/mol. Its IUPAC name is 3-oxo-2-thiophen-2-yl-1H-pyrazole-5-carboxylic acid.

Molecular Properties

Compound Name3-oxo-2-thiophen-2-yl-1H-pyrazole-5-carboxylic acid
PubChem CID83807988
Molecular FormulaC8H6N2O3S
Molecular Weight210.21 g/mol
Exact Mass210.01
IUPAC Name3-oxo-2-thiophen-2-yl-1H-pyrazole-5-carboxylic acid
SMILESO=C(O)c1cc(=O)n(-c2cccs2)[nH]1
InChIInChI=1S/C8H6N2O3S/c11-6-4-5(8(12)13)9-10(6)7-2-1-3-14-7/h1-4,9H,(H,12,13)
InChIKeyFBXHFNSWYJNVLZ-UHFFFAOYSA-N
XLogP0.93
TPSA75.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.21
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-oxo-2-thiophen-2-yl-1H-pyrazole-5-carboxylic acid?
The IUPAC name of 3-oxo-2-thiophen-2-yl-1H-pyrazole-5-carboxylic acid (CID 83807988) is 3-oxo-2-thiophen-2-yl-1H-pyrazole-5-carboxylic acid.
What is the SMILES notation for 3-oxo-2-thiophen-2-yl-1H-pyrazole-5-carboxylic acid?
The canonical SMILES for 3-oxo-2-thiophen-2-yl-1H-pyrazole-5-carboxylic acid is O=C(O)c1cc(=O)n(-c2cccs2)[nH]1.
What is the InChIKey of 3-oxo-2-thiophen-2-yl-1H-pyrazole-5-carboxylic acid?
The InChIKey is FBXHFNSWYJNVLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6N2O3S/c11-6-4-5(8(12)13)9-10(6)7-2-1-3-14-7/h1-4,9H,(H,12,13).
What are the key properties of 3-oxo-2-thiophen-2-yl-1H-pyrazole-5-carboxylic acid?
3-oxo-2-thiophen-2-yl-1H-pyrazole-5-carboxylic acid has a molecular weight of 210.21 g/mol, XLogP of 0.93, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-2-thiophen-2-yl-1H-pyrazole-5-carboxylic acid is sourced from PubChem (CID 83807988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).