1-(2-cyanoethyl)-3-thiophen-2-ylpyrazole-4-carboxylic acid

C11H9N3O2S — CID 2473254

IUPAC1-(2-cyanoethyl)-3-thiophen-2-ylpyrazole-4-carboxylic acid
SMILESN#CCCn1cc(C(=O)O)c(-c2cccs2)n1
InChIInChI=1S/C11H9N3O2S/c12-4-2-5-14-7-8(11(15)16)10(13-14)9-3-1-6-17-9/h1,3,6-7H,2,5H2,(H,15,16)
InChIKeyPEXRROLHZOFCHZ-UHFFFAOYSA-N
MW247.28 g/mol
LogP2.22
Rot. Bonds4

About 1-(2-cyanoethyl)-3-thiophen-2-ylpyrazole-4-carboxylic acid

1-(2-cyanoethyl)-3-thiophen-2-ylpyrazole-4-carboxylic acid (PubChem CID 2473254) has the molecular formula C11H9N3O2S and a molecular weight of 247.28 g/mol. Its IUPAC name is 1-(2-cyanoethyl)-3-thiophen-2-ylpyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(2-cyanoethyl)-3-thiophen-2-ylpyrazole-4-carboxylic acid
PubChem CID2473254
Molecular FormulaC11H9N3O2S
Molecular Weight247.28 g/mol
Exact Mass247.04
IUPAC Name1-(2-cyanoethyl)-3-thiophen-2-ylpyrazole-4-carboxylic acid
SMILESN#CCCn1cc(C(=O)O)c(-c2cccs2)n1
InChIInChI=1S/C11H9N3O2S/c12-4-2-5-14-7-8(11(15)16)10(13-14)9-3-1-6-17-9/h1,3,6-7H,2,5H2,(H,15,16)
InChIKeyPEXRROLHZOFCHZ-UHFFFAOYSA-N
XLogP2.22
TPSA78.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.28
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(2-cyanoethyl)-3-thiophen-2-ylpyrazole-4-carboxylic acid?
The IUPAC name of 1-(2-cyanoethyl)-3-thiophen-2-ylpyrazole-4-carboxylic acid (CID 2473254) is 1-(2-cyanoethyl)-3-thiophen-2-ylpyrazole-4-carboxylic acid.
What is the SMILES notation for 1-(2-cyanoethyl)-3-thiophen-2-ylpyrazole-4-carboxylic acid?
The canonical SMILES for 1-(2-cyanoethyl)-3-thiophen-2-ylpyrazole-4-carboxylic acid is N#CCCn1cc(C(=O)O)c(-c2cccs2)n1.
What is the InChIKey of 1-(2-cyanoethyl)-3-thiophen-2-ylpyrazole-4-carboxylic acid?
The InChIKey is PEXRROLHZOFCHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9N3O2S/c12-4-2-5-14-7-8(11(15)16)10(13-14)9-3-1-6-17-9/h1,3,6-7H,2,5H2,(H,15,16).
What are the key properties of 1-(2-cyanoethyl)-3-thiophen-2-ylpyrazole-4-carboxylic acid?
1-(2-cyanoethyl)-3-thiophen-2-ylpyrazole-4-carboxylic acid has a molecular weight of 247.28 g/mol, XLogP of 2.22, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-cyanoethyl)-3-thiophen-2-ylpyrazole-4-carboxylic acid is sourced from PubChem (CID 2473254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).