1-[5-(1-benzothiophen-3-yl)-4-cyano-2-pyridinyl]pyrazole-4-carboxylic acid

C18H10N4O2S — CID 86300457

IUPAC1-[5-(1-benzothiophen-3-yl)-4-cyano-2-pyridinyl]pyrazole-4-carboxylic acid
SMILESN#Cc1cc(-n2cc(C(=O)O)cn2)ncc1-c1csc2ccccc12
InChIInChI=1S/C18H10N4O2S/c19-6-11-5-17(22-9-12(7-21-22)18(23)24)20-8-14(11)15-10-25-16-4-2-1-3-13(15)16/h1-5,7-10H,(H,23,24)
InChIKeyNBJHSWGHFOAMSP-UHFFFAOYSA-N
MW346.37 g/mol
LogP3.72
Rot. Bonds3

About 1-[5-(1-benzothiophen-3-yl)-4-cyano-2-pyridinyl]pyrazole-4-carboxylic acid

1-[5-(1-benzothiophen-3-yl)-4-cyano-2-pyridinyl]pyrazole-4-carboxylic acid (PubChem CID 86300457) has the molecular formula C18H10N4O2S and a molecular weight of 346.37 g/mol. Its IUPAC name is 1-[5-(1-benzothiophen-3-yl)-4-cyano-2-pyridinyl]pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[5-(1-benzothiophen-3-yl)-4-cyano-2-pyridinyl]pyrazole-4-carboxylic acid
PubChem CID86300457
Molecular FormulaC18H10N4O2S
Molecular Weight346.37 g/mol
Exact Mass346.05
IUPAC Name1-[5-(1-benzothiophen-3-yl)-4-cyano-2-pyridinyl]pyrazole-4-carboxylic acid
SMILESN#Cc1cc(-n2cc(C(=O)O)cn2)ncc1-c1csc2ccccc12
InChIInChI=1S/C18H10N4O2S/c19-6-11-5-17(22-9-12(7-21-22)18(23)24)20-8-14(11)15-10-25-16-4-2-1-3-13(15)16/h1-5,7-10H,(H,23,24)
InChIKeyNBJHSWGHFOAMSP-UHFFFAOYSA-N
XLogP3.72
TPSA91.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.37
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(1-benzothiophen-3-yl)-4-cyano-2-pyridinyl]pyrazole-4-carboxylic acid?
The IUPAC name of 1-[5-(1-benzothiophen-3-yl)-4-cyano-2-pyridinyl]pyrazole-4-carboxylic acid (CID 86300457) is 1-[5-(1-benzothiophen-3-yl)-4-cyano-2-pyridinyl]pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-[5-(1-benzothiophen-3-yl)-4-cyano-2-pyridinyl]pyrazole-4-carboxylic acid?
The canonical SMILES for 1-[5-(1-benzothiophen-3-yl)-4-cyano-2-pyridinyl]pyrazole-4-carboxylic acid is N#Cc1cc(-n2cc(C(=O)O)cn2)ncc1-c1csc2ccccc12.
What is the InChIKey of 1-[5-(1-benzothiophen-3-yl)-4-cyano-2-pyridinyl]pyrazole-4-carboxylic acid?
The InChIKey is NBJHSWGHFOAMSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H10N4O2S/c19-6-11-5-17(22-9-12(7-21-22)18(23)24)20-8-14(11)15-10-25-16-4-2-1-3-13(15)16/h1-5,7-10H,(H,23,24).
What are the key properties of 1-[5-(1-benzothiophen-3-yl)-4-cyano-2-pyridinyl]pyrazole-4-carboxylic acid?
1-[5-(1-benzothiophen-3-yl)-4-cyano-2-pyridinyl]pyrazole-4-carboxylic acid has a molecular weight of 346.37 g/mol, XLogP of 3.72, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(1-benzothiophen-3-yl)-4-cyano-2-pyridinyl]pyrazole-4-carboxylic acid is sourced from PubChem (CID 86300457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).