3-[(3,4,5-trimethylpyrazol-1-yl)methyl]-1-benzothiophene-2-carboxylic acid

C16H16N2O2S — CID 61226341

IUPAC3-[(3,4,5-trimethylpyrazol-1-yl)methyl]-1-benzothiophene-2-carboxylic acid
SMILESCc1nn(Cc2c(C(=O)O)sc3ccccc23)c(C)c1C
InChIInChI=1S/C16H16N2O2S/c1-9-10(2)17-18(11(9)3)8-13-12-6-4-5-7-14(12)21-15(13)16(19)20/h4-7H,8H2,1-3H3,(H,19,20)
InChIKeyLUYOTEFBDUGPBU-UHFFFAOYSA-N
MW300.38 g/mol
LogP3.77
Rot. Bonds3

About 3-[(3,4,5-trimethylpyrazol-1-yl)methyl]-1-benzothiophene-2-carboxylic acid

3-[(3,4,5-trimethylpyrazol-1-yl)methyl]-1-benzothiophene-2-carboxylic acid (PubChem CID 61226341) has the molecular formula C16H16N2O2S and a molecular weight of 300.38 g/mol. Its IUPAC name is 3-[(3,4,5-trimethylpyrazol-1-yl)methyl]-1-benzothiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[(3,4,5-trimethylpyrazol-1-yl)methyl]-1-benzothiophene-2-carboxylic acid
PubChem CID61226341
Molecular FormulaC16H16N2O2S
Molecular Weight300.38 g/mol
Exact Mass300.09
IUPAC Name3-[(3,4,5-trimethylpyrazol-1-yl)methyl]-1-benzothiophene-2-carboxylic acid
SMILESCc1nn(Cc2c(C(=O)O)sc3ccccc23)c(C)c1C
InChIInChI=1S/C16H16N2O2S/c1-9-10(2)17-18(11(9)3)8-13-12-6-4-5-7-14(12)21-15(13)16(19)20/h4-7H,8H2,1-3H3,(H,19,20)
InChIKeyLUYOTEFBDUGPBU-UHFFFAOYSA-N
XLogP3.77
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.38
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(3,4,5-trimethylpyrazol-1-yl)methyl]-1-benzothiophene-2-carboxylic acid?
The IUPAC name of 3-[(3,4,5-trimethylpyrazol-1-yl)methyl]-1-benzothiophene-2-carboxylic acid (CID 61226341) is 3-[(3,4,5-trimethylpyrazol-1-yl)methyl]-1-benzothiophene-2-carboxylic acid.
What is the SMILES notation for 3-[(3,4,5-trimethylpyrazol-1-yl)methyl]-1-benzothiophene-2-carboxylic acid?
The canonical SMILES for 3-[(3,4,5-trimethylpyrazol-1-yl)methyl]-1-benzothiophene-2-carboxylic acid is Cc1nn(Cc2c(C(=O)O)sc3ccccc23)c(C)c1C.
What is the InChIKey of 3-[(3,4,5-trimethylpyrazol-1-yl)methyl]-1-benzothiophene-2-carboxylic acid?
The InChIKey is LUYOTEFBDUGPBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O2S/c1-9-10(2)17-18(11(9)3)8-13-12-6-4-5-7-14(12)21-15(13)16(19)20/h4-7H,8H2,1-3H3,(H,19,20).
What are the key properties of 3-[(3,4,5-trimethylpyrazol-1-yl)methyl]-1-benzothiophene-2-carboxylic acid?
3-[(3,4,5-trimethylpyrazol-1-yl)methyl]-1-benzothiophene-2-carboxylic acid has a molecular weight of 300.38 g/mol, XLogP of 3.77, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,4,5-trimethylpyrazol-1-yl)methyl]-1-benzothiophene-2-carboxylic acid is sourced from PubChem (CID 61226341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).