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

C12H8N4O2S — CID 43531850

IUPAC1-pyrimidin-2-yl-3-thiophen-2-ylpyrazole-4-carboxylic acid
SMILESO=C(O)c1cn(-c2ncccn2)nc1-c1cccs1
InChIInChI=1S/C12H8N4O2S/c17-11(18)8-7-16(12-13-4-2-5-14-12)15-10(8)9-3-1-6-19-9/h1-7H,(H,17,18)
InChIKeyHBTNREQSJDLOSP-UHFFFAOYSA-N
MW272.29 g/mol
LogP2.09
Rot. Bonds3

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

1-pyrimidin-2-yl-3-thiophen-2-ylpyrazole-4-carboxylic acid (PubChem CID 43531850) has the molecular formula C12H8N4O2S and a molecular weight of 272.29 g/mol. Its IUPAC name is 1-pyrimidin-2-yl-3-thiophen-2-ylpyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-pyrimidin-2-yl-3-thiophen-2-ylpyrazole-4-carboxylic acid
PubChem CID43531850
Molecular FormulaC12H8N4O2S
Molecular Weight272.29 g/mol
Exact Mass272.04
IUPAC Name1-pyrimidin-2-yl-3-thiophen-2-ylpyrazole-4-carboxylic acid
SMILESO=C(O)c1cn(-c2ncccn2)nc1-c1cccs1
InChIInChI=1S/C12H8N4O2S/c17-11(18)8-7-16(12-13-4-2-5-14-12)15-10(8)9-3-1-6-19-9/h1-7H,(H,17,18)
InChIKeyHBTNREQSJDLOSP-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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Related Compounds

1-(4-chlorophenyl)-3-thiophen-2-ylpyrazole-4-carboxylic acid
CID 43324242
1-pyrimidin-2-yl-3-thiophen-3-ylpyrazole-4-carboxylic acid
CID 55032713
1-(2,4-dichlorophenyl)-3-thiophen-2-ylpyrazole-4-carboxylic acid
CID 43324453
1-(3-methoxyphenyl)-3-thiophen-2-ylpyrazole-4-carboxylic acid
CID 114798384
3-pyridin-3-yl-1-pyrimidin-2-ylpyrazole-4-carboxylic acid
CID 43531851
azetidin-1-yl-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methanone
CID 7677674
1-phenyl-N-(1-pyridin-2-ylethyl)-3-thiophen-2-ylpyrazole-4-carboxamide
CID 112758981
N-ethyl-N,1-diphenyl-3-thiophen-2-ylpyrazole-4-carboxamide
CID 2308237
1-phenyl-N-[4-[(1-phenyl-3-thiophen-2-ylpyrazole-4-carbonyl)amino]butyl]-3-thiophen-2-ylpyrazole-4-carboxamide
CID 4048100
3-thiophen-2-ylpyrazine-2-carboxylic acid
CID 82470252
1-phenyl-N-pyridin-3-yl-3-thiophen-2-ylpyrazole-4-carboxamide
CID 2999058
3-(5-methylthiophen-2-yl)-1-pyridin-2-ylpyrazole-4-carboxylic acid
CID 43324323

Frequently Asked Questions

What is the IUPAC name of 1-pyrimidin-2-yl-3-thiophen-2-ylpyrazole-4-carboxylic acid?
The IUPAC name of 1-pyrimidin-2-yl-3-thiophen-2-ylpyrazole-4-carboxylic acid (CID 43531850) is 1-pyrimidin-2-yl-3-thiophen-2-ylpyrazole-4-carboxylic acid.
What is the SMILES notation for 1-pyrimidin-2-yl-3-thiophen-2-ylpyrazole-4-carboxylic acid?
The canonical SMILES for 1-pyrimidin-2-yl-3-thiophen-2-ylpyrazole-4-carboxylic acid is O=C(O)c1cn(-c2ncccn2)nc1-c1cccs1.
What is the InChIKey of 1-pyrimidin-2-yl-3-thiophen-2-ylpyrazole-4-carboxylic acid?
The InChIKey is HBTNREQSJDLOSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8N4O2S/c17-11(18)8-7-16(12-13-4-2-5-14-12)15-10(8)9-3-1-6-19-9/h1-7H,(H,17,18).
What are the key properties of 1-pyrimidin-2-yl-3-thiophen-2-ylpyrazole-4-carboxylic acid?
1-pyrimidin-2-yl-3-thiophen-2-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-2-ylpyrazole-4-carboxylic acid is sourced from PubChem (CID 43531850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).