5-(1-benzothiophen-2-yl)-1-methylpyrazole-3-carboxylic acid

C13H10N2O2S — CID 115109785

IUPAC5-(1-benzothiophen-2-yl)-1-methylpyrazole-3-carboxylic acid
SMILESCn1nc(C(=O)O)cc1-c1cc2ccccc2s1
InChIInChI=1S/C13H10N2O2S/c1-15-10(7-9(14-15)13(16)17)12-6-8-4-2-3-5-11(8)18-12/h2-7H,1H3,(H,16,17)
InChIKeyVPIFZMVDWIZJTJ-UHFFFAOYSA-N
MW258.30 g/mol
LogP3.00
Rot. Bonds2

About 5-(1-benzothiophen-2-yl)-1-methylpyrazole-3-carboxylic acid

5-(1-benzothiophen-2-yl)-1-methylpyrazole-3-carboxylic acid (PubChem CID 115109785) has the molecular formula C13H10N2O2S and a molecular weight of 258.30 g/mol. Its IUPAC name is 5-(1-benzothiophen-2-yl)-1-methylpyrazole-3-carboxylic acid.

Molecular Properties

Compound Name5-(1-benzothiophen-2-yl)-1-methylpyrazole-3-carboxylic acid
PubChem CID115109785
Molecular FormulaC13H10N2O2S
Molecular Weight258.30 g/mol
Exact Mass258.05
IUPAC Name5-(1-benzothiophen-2-yl)-1-methylpyrazole-3-carboxylic acid
SMILESCn1nc(C(=O)O)cc1-c1cc2ccccc2s1
InChIInChI=1S/C13H10N2O2S/c1-15-10(7-9(14-15)13(16)17)12-6-8-4-2-3-5-11(8)18-12/h2-7H,1H3,(H,16,17)
InChIKeyVPIFZMVDWIZJTJ-UHFFFAOYSA-N
XLogP3.00
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.30
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(1-benzothiophen-2-yl)-1-methylpyrazole-3-carboxylic acid?
The IUPAC name of 5-(1-benzothiophen-2-yl)-1-methylpyrazole-3-carboxylic acid (CID 115109785) is 5-(1-benzothiophen-2-yl)-1-methylpyrazole-3-carboxylic acid.
What is the SMILES notation for 5-(1-benzothiophen-2-yl)-1-methylpyrazole-3-carboxylic acid?
The canonical SMILES for 5-(1-benzothiophen-2-yl)-1-methylpyrazole-3-carboxylic acid is Cn1nc(C(=O)O)cc1-c1cc2ccccc2s1.
What is the InChIKey of 5-(1-benzothiophen-2-yl)-1-methylpyrazole-3-carboxylic acid?
The InChIKey is VPIFZMVDWIZJTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N2O2S/c1-15-10(7-9(14-15)13(16)17)12-6-8-4-2-3-5-11(8)18-12/h2-7H,1H3,(H,16,17).
What are the key properties of 5-(1-benzothiophen-2-yl)-1-methylpyrazole-3-carboxylic acid?
5-(1-benzothiophen-2-yl)-1-methylpyrazole-3-carboxylic acid has a molecular weight of 258.30 g/mol, XLogP of 3.00, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-benzothiophen-2-yl)-1-methylpyrazole-3-carboxylic acid is sourced from PubChem (CID 115109785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).