4-[[1-(2-cyanoethyl)-3-thiophen-2-ylpyrazole-4-carbonyl]amino]benzoic acid

C18H14N4O3S — CID 2471330

IUPAC4-[[1-(2-cyanoethyl)-3-thiophen-2-ylpyrazole-4-carbonyl]amino]benzoic acid
SMILESN#CCCn1cc(C(=O)Nc2ccc(C(=O)O)cc2)c(-c2cccs2)n1
InChIInChI=1S/C18H14N4O3S/c19-8-2-9-22-11-14(16(21-22)15-3-1-10-26-15)17(23)20-13-6-4-12(5-7-13)18(24)25/h1,3-7,10-11H,2,9H2,(H,20,23)(H,24,25)
InChIKeyWOQRAAVIMCZOPI-UHFFFAOYSA-N
MW366.40 g/mol
LogP3.48
Rot. Bonds6

About 4-[[1-(2-cyanoethyl)-3-thiophen-2-ylpyrazole-4-carbonyl]amino]benzoic acid

4-[[1-(2-cyanoethyl)-3-thiophen-2-ylpyrazole-4-carbonyl]amino]benzoic acid (PubChem CID 2471330) has the molecular formula C18H14N4O3S and a molecular weight of 366.40 g/mol. Its IUPAC name is 4-[[1-(2-cyanoethyl)-3-thiophen-2-ylpyrazole-4-carbonyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[1-(2-cyanoethyl)-3-thiophen-2-ylpyrazole-4-carbonyl]amino]benzoic acid
PubChem CID2471330
Molecular FormulaC18H14N4O3S
Molecular Weight366.40 g/mol
Exact Mass366.08
IUPAC Name4-[[1-(2-cyanoethyl)-3-thiophen-2-ylpyrazole-4-carbonyl]amino]benzoic acid
SMILESN#CCCn1cc(C(=O)Nc2ccc(C(=O)O)cc2)c(-c2cccs2)n1
InChIInChI=1S/C18H14N4O3S/c19-8-2-9-22-11-14(16(21-22)15-3-1-10-26-15)17(23)20-13-6-4-12(5-7-13)18(24)25/h1,3-7,10-11H,2,9H2,(H,20,23)(H,24,25)
InChIKeyWOQRAAVIMCZOPI-UHFFFAOYSA-N
XLogP3.48
TPSA108.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.40
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[1-(2-cyanoethyl)-3-thiophen-2-ylpyrazole-4-carbonyl]amino]benzoic acid?
The IUPAC name of 4-[[1-(2-cyanoethyl)-3-thiophen-2-ylpyrazole-4-carbonyl]amino]benzoic acid (CID 2471330) is 4-[[1-(2-cyanoethyl)-3-thiophen-2-ylpyrazole-4-carbonyl]amino]benzoic acid.
What is the SMILES notation for 4-[[1-(2-cyanoethyl)-3-thiophen-2-ylpyrazole-4-carbonyl]amino]benzoic acid?
The canonical SMILES for 4-[[1-(2-cyanoethyl)-3-thiophen-2-ylpyrazole-4-carbonyl]amino]benzoic acid is N#CCCn1cc(C(=O)Nc2ccc(C(=O)O)cc2)c(-c2cccs2)n1.
What is the InChIKey of 4-[[1-(2-cyanoethyl)-3-thiophen-2-ylpyrazole-4-carbonyl]amino]benzoic acid?
The InChIKey is WOQRAAVIMCZOPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N4O3S/c19-8-2-9-22-11-14(16(21-22)15-3-1-10-26-15)17(23)20-13-6-4-12(5-7-13)18(24)25/h1,3-7,10-11H,2,9H2,(H,20,23)(H,24,25).
What are the key properties of 4-[[1-(2-cyanoethyl)-3-thiophen-2-ylpyrazole-4-carbonyl]amino]benzoic acid?
4-[[1-(2-cyanoethyl)-3-thiophen-2-ylpyrazole-4-carbonyl]amino]benzoic acid has a molecular weight of 366.40 g/mol, XLogP of 3.48, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(2-cyanoethyl)-3-thiophen-2-ylpyrazole-4-carbonyl]amino]benzoic acid is sourced from PubChem (CID 2471330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).