3-methyl-5-(4-methylthiadiazol-5-yl)-1-phenylpyrazole-4-carboxylic acid

C14H12N4O2S — CID 2745831

IUPAC3-methyl-5-(4-methylthiadiazol-5-yl)-1-phenylpyrazole-4-carboxylic acid
SMILESCc1nnsc1-c1c(C(=O)O)c(C)nn1-c1ccccc1
InChIInChI=1S/C14H12N4O2S/c1-8-11(14(19)20)12(13-9(2)15-17-21-13)18(16-8)10-6-4-3-5-7-10/h3-7H,1-2H3,(H,19,20)
InChIKeyRJAAGFSXJGYPFP-UHFFFAOYSA-N
MW300.34 g/mol
LogP2.71
Rot. Bonds3

About 3-methyl-5-(4-methylthiadiazol-5-yl)-1-phenylpyrazole-4-carboxylic acid

3-methyl-5-(4-methylthiadiazol-5-yl)-1-phenylpyrazole-4-carboxylic acid (PubChem CID 2745831) has the molecular formula C14H12N4O2S and a molecular weight of 300.34 g/mol. Its IUPAC name is 3-methyl-5-(4-methylthiadiazol-5-yl)-1-phenylpyrazole-4-carboxylic acid.

Molecular Properties

Compound Name3-methyl-5-(4-methylthiadiazol-5-yl)-1-phenylpyrazole-4-carboxylic acid
PubChem CID2745831
Molecular FormulaC14H12N4O2S
Molecular Weight300.34 g/mol
Exact Mass300.07
IUPAC Name3-methyl-5-(4-methylthiadiazol-5-yl)-1-phenylpyrazole-4-carboxylic acid
SMILESCc1nnsc1-c1c(C(=O)O)c(C)nn1-c1ccccc1
InChIInChI=1S/C14H12N4O2S/c1-8-11(14(19)20)12(13-9(2)15-17-21-13)18(16-8)10-6-4-3-5-7-10/h3-7H,1-2H3,(H,19,20)
InChIKeyRJAAGFSXJGYPFP-UHFFFAOYSA-N
XLogP2.71
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.34
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-(4-methylthiadiazol-5-yl)-1-phenylpyrazole-4-carboxylic acid?
The IUPAC name of 3-methyl-5-(4-methylthiadiazol-5-yl)-1-phenylpyrazole-4-carboxylic acid (CID 2745831) is 3-methyl-5-(4-methylthiadiazol-5-yl)-1-phenylpyrazole-4-carboxylic acid.
What is the SMILES notation for 3-methyl-5-(4-methylthiadiazol-5-yl)-1-phenylpyrazole-4-carboxylic acid?
The canonical SMILES for 3-methyl-5-(4-methylthiadiazol-5-yl)-1-phenylpyrazole-4-carboxylic acid is Cc1nnsc1-c1c(C(=O)O)c(C)nn1-c1ccccc1.
What is the InChIKey of 3-methyl-5-(4-methylthiadiazol-5-yl)-1-phenylpyrazole-4-carboxylic acid?
The InChIKey is RJAAGFSXJGYPFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N4O2S/c1-8-11(14(19)20)12(13-9(2)15-17-21-13)18(16-8)10-6-4-3-5-7-10/h3-7H,1-2H3,(H,19,20).
What are the key properties of 3-methyl-5-(4-methylthiadiazol-5-yl)-1-phenylpyrazole-4-carboxylic acid?
3-methyl-5-(4-methylthiadiazol-5-yl)-1-phenylpyrazole-4-carboxylic acid has a molecular weight of 300.34 g/mol, XLogP of 2.71, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-(4-methylthiadiazol-5-yl)-1-phenylpyrazole-4-carboxylic acid is sourced from PubChem (CID 2745831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).