3-(2-methyl-2,3-dihydro-1-benzothiophen-6-yl)-1H-pyrazole-5-carboxylic acid

C13H12N2O2S — CID 117404962

IUPAC3-(2-methyl-2,3-dihydro-1-benzothiophen-6-yl)-1H-pyrazole-5-carboxylic acid
SMILESCC1Cc2ccc(-c3cc(C(=O)O)[nH]n3)cc2S1
InChIInChI=1S/C13H12N2O2S/c1-7-4-9-3-2-8(5-12(9)18-7)10-6-11(13(16)17)15-14-10/h2-3,5-7H,4H2,1H3,(H,14,15)(H,16,17)
InChIKeyVBLPYQGRGVSWCN-UHFFFAOYSA-N
MW260.32 g/mol
LogP2.81
Rot. Bonds2

About 3-(2-methyl-2,3-dihydro-1-benzothiophen-6-yl)-1H-pyrazole-5-carboxylic acid

3-(2-methyl-2,3-dihydro-1-benzothiophen-6-yl)-1H-pyrazole-5-carboxylic acid (PubChem CID 117404962) has the molecular formula C13H12N2O2S and a molecular weight of 260.32 g/mol. Its IUPAC name is 3-(2-methyl-2,3-dihydro-1-benzothiophen-6-yl)-1H-pyrazole-5-carboxylic acid.

Molecular Properties

Compound Name3-(2-methyl-2,3-dihydro-1-benzothiophen-6-yl)-1H-pyrazole-5-carboxylic acid
PubChem CID117404962
Molecular FormulaC13H12N2O2S
Molecular Weight260.32 g/mol
Exact Mass260.06
IUPAC Name3-(2-methyl-2,3-dihydro-1-benzothiophen-6-yl)-1H-pyrazole-5-carboxylic acid
SMILESCC1Cc2ccc(-c3cc(C(=O)O)[nH]n3)cc2S1
InChIInChI=1S/C13H12N2O2S/c1-7-4-9-3-2-8(5-12(9)18-7)10-6-11(13(16)17)15-14-10/h2-3,5-7H,4H2,1H3,(H,14,15)(H,16,17)
InChIKeyVBLPYQGRGVSWCN-UHFFFAOYSA-N
XLogP2.81
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.32
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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3-(1,3-dimethyl-2-oxo-3H-indol-5-yl)-1H-pyrazole-5-carboxylic acid
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3-[4-(1-methoxycyclopropyl)phenyl]-1H-pyrazole-5-carboxylic acid
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3-[4-(1-methylazetidin-3-yl)phenyl]-1H-pyrazole-5-carboxylic acid
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3-(3-bromophenyl)-1H-pyrazole-5-carboxylic acid;ethane
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Frequently Asked Questions

What is the IUPAC name of 3-(2-methyl-2,3-dihydro-1-benzothiophen-6-yl)-1H-pyrazole-5-carboxylic acid?
The IUPAC name of 3-(2-methyl-2,3-dihydro-1-benzothiophen-6-yl)-1H-pyrazole-5-carboxylic acid (CID 117404962) is 3-(2-methyl-2,3-dihydro-1-benzothiophen-6-yl)-1H-pyrazole-5-carboxylic acid.
What is the SMILES notation for 3-(2-methyl-2,3-dihydro-1-benzothiophen-6-yl)-1H-pyrazole-5-carboxylic acid?
The canonical SMILES for 3-(2-methyl-2,3-dihydro-1-benzothiophen-6-yl)-1H-pyrazole-5-carboxylic acid is CC1Cc2ccc(-c3cc(C(=O)O)[nH]n3)cc2S1.
What is the InChIKey of 3-(2-methyl-2,3-dihydro-1-benzothiophen-6-yl)-1H-pyrazole-5-carboxylic acid?
The InChIKey is VBLPYQGRGVSWCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O2S/c1-7-4-9-3-2-8(5-12(9)18-7)10-6-11(13(16)17)15-14-10/h2-3,5-7H,4H2,1H3,(H,14,15)(H,16,17).
What are the key properties of 3-(2-methyl-2,3-dihydro-1-benzothiophen-6-yl)-1H-pyrazole-5-carboxylic acid?
3-(2-methyl-2,3-dihydro-1-benzothiophen-6-yl)-1H-pyrazole-5-carboxylic acid has a molecular weight of 260.32 g/mol, XLogP of 2.81, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methyl-2,3-dihydro-1-benzothiophen-6-yl)-1H-pyrazole-5-carboxylic acid is sourced from PubChem (CID 117404962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).