1-(1-benzothiophen-5-yl)-4-(2-hydroxyethyl)pyrazole-3-carboxylic acid

C14H12N2O3S — CID 65474128

IUPAC1-(1-benzothiophen-5-yl)-4-(2-hydroxyethyl)pyrazole-3-carboxylic acid
SMILESO=C(O)c1nn(-c2ccc3sccc3c2)cc1CCO
InChIInChI=1S/C14H12N2O3S/c17-5-3-10-8-16(15-13(10)14(18)19)11-1-2-12-9(7-11)4-6-20-12/h1-2,4,6-8,17H,3,5H2,(H,18,19)
InChIKeyPEGMAZVHLYCFBS-UHFFFAOYSA-N
MW288.33 g/mol
LogP2.32
Rot. Bonds4

About 1-(1-benzothiophen-5-yl)-4-(2-hydroxyethyl)pyrazole-3-carboxylic acid

1-(1-benzothiophen-5-yl)-4-(2-hydroxyethyl)pyrazole-3-carboxylic acid (PubChem CID 65474128) has the molecular formula C14H12N2O3S and a molecular weight of 288.33 g/mol. Its IUPAC name is 1-(1-benzothiophen-5-yl)-4-(2-hydroxyethyl)pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name1-(1-benzothiophen-5-yl)-4-(2-hydroxyethyl)pyrazole-3-carboxylic acid
PubChem CID65474128
Molecular FormulaC14H12N2O3S
Molecular Weight288.33 g/mol
Exact Mass288.06
IUPAC Name1-(1-benzothiophen-5-yl)-4-(2-hydroxyethyl)pyrazole-3-carboxylic acid
SMILESO=C(O)c1nn(-c2ccc3sccc3c2)cc1CCO
InChIInChI=1S/C14H12N2O3S/c17-5-3-10-8-16(15-13(10)14(18)19)11-1-2-12-9(7-11)4-6-20-12/h1-2,4,6-8,17H,3,5H2,(H,18,19)
InChIKeyPEGMAZVHLYCFBS-UHFFFAOYSA-N
XLogP2.32
TPSA75.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.33
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(1-benzothiophen-5-yl)-4-(2-hydroxyethyl)pyrazole-3-carboxylic acid?
The IUPAC name of 1-(1-benzothiophen-5-yl)-4-(2-hydroxyethyl)pyrazole-3-carboxylic acid (CID 65474128) is 1-(1-benzothiophen-5-yl)-4-(2-hydroxyethyl)pyrazole-3-carboxylic acid.
What is the SMILES notation for 1-(1-benzothiophen-5-yl)-4-(2-hydroxyethyl)pyrazole-3-carboxylic acid?
The canonical SMILES for 1-(1-benzothiophen-5-yl)-4-(2-hydroxyethyl)pyrazole-3-carboxylic acid is O=C(O)c1nn(-c2ccc3sccc3c2)cc1CCO.
What is the InChIKey of 1-(1-benzothiophen-5-yl)-4-(2-hydroxyethyl)pyrazole-3-carboxylic acid?
The InChIKey is PEGMAZVHLYCFBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O3S/c17-5-3-10-8-16(15-13(10)14(18)19)11-1-2-12-9(7-11)4-6-20-12/h1-2,4,6-8,17H,3,5H2,(H,18,19).
What are the key properties of 1-(1-benzothiophen-5-yl)-4-(2-hydroxyethyl)pyrazole-3-carboxylic acid?
1-(1-benzothiophen-5-yl)-4-(2-hydroxyethyl)pyrazole-3-carboxylic acid has a molecular weight of 288.33 g/mol, XLogP of 2.32, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzothiophen-5-yl)-4-(2-hydroxyethyl)pyrazole-3-carboxylic acid is sourced from PubChem (CID 65474128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).