1-benzyl-3-methylthieno[3,2-d]pyrazole-5-carboxylic acid

C14H12N2O2S — CID 2363686

IUPAC1-benzyl-3-methylthieno[3,2-d]pyrazole-5-carboxylic acid
SMILESCc1nn(Cc2ccccc2)c2sc(C(=O)O)cc12
InChIInChI=1S/C14H12N2O2S/c1-9-11-7-12(14(17)18)19-13(11)16(15-9)8-10-5-3-2-4-6-10/h2-7H,8H2,1H3,(H,17,18)
InChIKeySZYCVVRHCGXUAU-UHFFFAOYSA-N
MW272.33 g/mol
LogP3.15
Rot. Bonds3

About 1-benzyl-3-methylthieno[3,2-d]pyrazole-5-carboxylic acid

1-benzyl-3-methylthieno[3,2-d]pyrazole-5-carboxylic acid (PubChem CID 2363686) has the molecular formula C14H12N2O2S and a molecular weight of 272.33 g/mol. Its IUPAC name is 1-benzyl-3-methylthieno[3,2-d]pyrazole-5-carboxylic acid.

Molecular Properties

Compound Name1-benzyl-3-methylthieno[3,2-d]pyrazole-5-carboxylic acid
PubChem CID2363686
Molecular FormulaC14H12N2O2S
Molecular Weight272.33 g/mol
Exact Mass272.06
IUPAC Name1-benzyl-3-methylthieno[3,2-d]pyrazole-5-carboxylic acid
SMILESCc1nn(Cc2ccccc2)c2sc(C(=O)O)cc12
InChIInChI=1S/C14H12N2O2S/c1-9-11-7-12(14(17)18)19-13(11)16(15-9)8-10-5-3-2-4-6-10/h2-7H,8H2,1H3,(H,17,18)
InChIKeySZYCVVRHCGXUAU-UHFFFAOYSA-N
XLogP3.15
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.33
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-methylthieno[3,2-d]pyrazole-5-carboxylic acid?
The IUPAC name of 1-benzyl-3-methylthieno[3,2-d]pyrazole-5-carboxylic acid (CID 2363686) is 1-benzyl-3-methylthieno[3,2-d]pyrazole-5-carboxylic acid.
What is the SMILES notation for 1-benzyl-3-methylthieno[3,2-d]pyrazole-5-carboxylic acid?
The canonical SMILES for 1-benzyl-3-methylthieno[3,2-d]pyrazole-5-carboxylic acid is Cc1nn(Cc2ccccc2)c2sc(C(=O)O)cc12.
What is the InChIKey of 1-benzyl-3-methylthieno[3,2-d]pyrazole-5-carboxylic acid?
The InChIKey is SZYCVVRHCGXUAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O2S/c1-9-11-7-12(14(17)18)19-13(11)16(15-9)8-10-5-3-2-4-6-10/h2-7H,8H2,1H3,(H,17,18).
What are the key properties of 1-benzyl-3-methylthieno[3,2-d]pyrazole-5-carboxylic acid?
1-benzyl-3-methylthieno[3,2-d]pyrazole-5-carboxylic acid has a molecular weight of 272.33 g/mol, XLogP of 3.15, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-methylthieno[3,2-d]pyrazole-5-carboxylic acid is sourced from PubChem (CID 2363686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).