1-pyrimidin-2-yl-3-thiophen-3-ylpyrazole-4-carboxylic acid

C12H8N4O2S — CID 55032713

IUPAC1-pyrimidin-2-yl-3-thiophen-3-ylpyrazole-4-carboxylic acid
SMILESO=C(O)c1cn(-c2ncccn2)nc1-c1ccsc1
InChIInChI=1S/C12H8N4O2S/c17-11(18)9-6-16(12-13-3-1-4-14-12)15-10(9)8-2-5-19-7-8/h1-7H,(H,17,18)
InChIKeyOZHUJZPJLRTOBX-UHFFFAOYSA-N
MW272.29 g/mol
LogP2.09
Rot. Bonds3

About 1-pyrimidin-2-yl-3-thiophen-3-ylpyrazole-4-carboxylic acid

1-pyrimidin-2-yl-3-thiophen-3-ylpyrazole-4-carboxylic acid (PubChem CID 55032713) has the molecular formula C12H8N4O2S and a molecular weight of 272.29 g/mol. Its IUPAC name is 1-pyrimidin-2-yl-3-thiophen-3-ylpyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-pyrimidin-2-yl-3-thiophen-3-ylpyrazole-4-carboxylic acid
PubChem CID55032713
Molecular FormulaC12H8N4O2S
Molecular Weight272.29 g/mol
Exact Mass272.04
IUPAC Name1-pyrimidin-2-yl-3-thiophen-3-ylpyrazole-4-carboxylic acid
SMILESO=C(O)c1cn(-c2ncccn2)nc1-c1ccsc1
InChIInChI=1S/C12H8N4O2S/c17-11(18)9-6-16(12-13-3-1-4-14-12)15-10(9)8-2-5-19-7-8/h1-7H,(H,17,18)
InChIKeyOZHUJZPJLRTOBX-UHFFFAOYSA-N
XLogP2.09
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.29
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-pyrimidin-2-yl-3-thiophen-3-ylpyrazole-4-carboxylic acid?
The IUPAC name of 1-pyrimidin-2-yl-3-thiophen-3-ylpyrazole-4-carboxylic acid (CID 55032713) is 1-pyrimidin-2-yl-3-thiophen-3-ylpyrazole-4-carboxylic acid.
What is the SMILES notation for 1-pyrimidin-2-yl-3-thiophen-3-ylpyrazole-4-carboxylic acid?
The canonical SMILES for 1-pyrimidin-2-yl-3-thiophen-3-ylpyrazole-4-carboxylic acid is O=C(O)c1cn(-c2ncccn2)nc1-c1ccsc1.
What is the InChIKey of 1-pyrimidin-2-yl-3-thiophen-3-ylpyrazole-4-carboxylic acid?
The InChIKey is OZHUJZPJLRTOBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8N4O2S/c17-11(18)9-6-16(12-13-3-1-4-14-12)15-10(9)8-2-5-19-7-8/h1-7H,(H,17,18).
What are the key properties of 1-pyrimidin-2-yl-3-thiophen-3-ylpyrazole-4-carboxylic acid?
1-pyrimidin-2-yl-3-thiophen-3-ylpyrazole-4-carboxylic acid has a molecular weight of 272.29 g/mol, XLogP of 2.09, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-pyrimidin-2-yl-3-thiophen-3-ylpyrazole-4-carboxylic acid is sourced from PubChem (CID 55032713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).