3-[(3,5-dimethylpyrazol-1-yl)methyl]-1-benzothiophene-2-carboxylic acid

C15H14N2O2S — CID 43332602

IUPAC3-[(3,5-dimethylpyrazol-1-yl)methyl]-1-benzothiophene-2-carboxylic acid
SMILESCc1cc(C)n(Cc2c(C(=O)O)sc3ccccc23)n1
InChIInChI=1S/C15H14N2O2S/c1-9-7-10(2)17(16-9)8-12-11-5-3-4-6-13(11)20-14(12)15(18)19/h3-7H,8H2,1-2H3,(H,18,19)
InChIKeyVAMFRZIVUJYCFS-UHFFFAOYSA-N
MW286.36 g/mol
LogP3.46
Rot. Bonds3

About 3-[(3,5-dimethylpyrazol-1-yl)methyl]-1-benzothiophene-2-carboxylic acid

3-[(3,5-dimethylpyrazol-1-yl)methyl]-1-benzothiophene-2-carboxylic acid (PubChem CID 43332602) has the molecular formula C15H14N2O2S and a molecular weight of 286.36 g/mol. Its IUPAC name is 3-[(3,5-dimethylpyrazol-1-yl)methyl]-1-benzothiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[(3,5-dimethylpyrazol-1-yl)methyl]-1-benzothiophene-2-carboxylic acid
PubChem CID43332602
Molecular FormulaC15H14N2O2S
Molecular Weight286.36 g/mol
Exact Mass286.08
IUPAC Name3-[(3,5-dimethylpyrazol-1-yl)methyl]-1-benzothiophene-2-carboxylic acid
SMILESCc1cc(C)n(Cc2c(C(=O)O)sc3ccccc23)n1
InChIInChI=1S/C15H14N2O2S/c1-9-7-10(2)17(16-9)8-12-11-5-3-4-6-13(11)20-14(12)15(18)19/h3-7H,8H2,1-2H3,(H,18,19)
InChIKeyVAMFRZIVUJYCFS-UHFFFAOYSA-N
XLogP3.46
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.36
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(3,5-dimethylpyrazol-1-yl)methyl]-1-benzothiophene-2-carboxylic acid?
The IUPAC name of 3-[(3,5-dimethylpyrazol-1-yl)methyl]-1-benzothiophene-2-carboxylic acid (CID 43332602) is 3-[(3,5-dimethylpyrazol-1-yl)methyl]-1-benzothiophene-2-carboxylic acid.
What is the SMILES notation for 3-[(3,5-dimethylpyrazol-1-yl)methyl]-1-benzothiophene-2-carboxylic acid?
The canonical SMILES for 3-[(3,5-dimethylpyrazol-1-yl)methyl]-1-benzothiophene-2-carboxylic acid is Cc1cc(C)n(Cc2c(C(=O)O)sc3ccccc23)n1.
What is the InChIKey of 3-[(3,5-dimethylpyrazol-1-yl)methyl]-1-benzothiophene-2-carboxylic acid?
The InChIKey is VAMFRZIVUJYCFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O2S/c1-9-7-10(2)17(16-9)8-12-11-5-3-4-6-13(11)20-14(12)15(18)19/h3-7H,8H2,1-2H3,(H,18,19).
What are the key properties of 3-[(3,5-dimethylpyrazol-1-yl)methyl]-1-benzothiophene-2-carboxylic acid?
3-[(3,5-dimethylpyrazol-1-yl)methyl]-1-benzothiophene-2-carboxylic acid has a molecular weight of 286.36 g/mol, XLogP of 3.46, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,5-dimethylpyrazol-1-yl)methyl]-1-benzothiophene-2-carboxylic acid is sourced from PubChem (CID 43332602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).