5-(1,3-benzoxazol-2-ylsulfanyl)-1,3-dimethylpyrazole-4-carboxylic acid

C13H11N3O3S — CID 63752652

IUPAC5-(1,3-benzoxazol-2-ylsulfanyl)-1,3-dimethylpyrazole-4-carboxylic acid
SMILESCc1nn(C)c(Sc2nc3ccccc3o2)c1C(=O)O
InChIInChI=1S/C13H11N3O3S/c1-7-10(12(17)18)11(16(2)15-7)20-13-14-8-5-3-4-6-9(8)19-13/h3-6H,1-2H3,(H,17,18)
InChIKeyRANOSTPPZXBCEZ-UHFFFAOYSA-N
MW289.32 g/mol
LogP2.72
Rot. Bonds3

About 5-(1,3-benzoxazol-2-ylsulfanyl)-1,3-dimethylpyrazole-4-carboxylic acid

5-(1,3-benzoxazol-2-ylsulfanyl)-1,3-dimethylpyrazole-4-carboxylic acid (PubChem CID 63752652) has the molecular formula C13H11N3O3S and a molecular weight of 289.32 g/mol. Its IUPAC name is 5-(1,3-benzoxazol-2-ylsulfanyl)-1,3-dimethylpyrazole-4-carboxylic acid.

Molecular Properties

Compound Name5-(1,3-benzoxazol-2-ylsulfanyl)-1,3-dimethylpyrazole-4-carboxylic acid
PubChem CID63752652
Molecular FormulaC13H11N3O3S
Molecular Weight289.32 g/mol
Exact Mass289.05
IUPAC Name5-(1,3-benzoxazol-2-ylsulfanyl)-1,3-dimethylpyrazole-4-carboxylic acid
SMILESCc1nn(C)c(Sc2nc3ccccc3o2)c1C(=O)O
InChIInChI=1S/C13H11N3O3S/c1-7-10(12(17)18)11(16(2)15-7)20-13-14-8-5-3-4-6-9(8)19-13/h3-6H,1-2H3,(H,17,18)
InChIKeyRANOSTPPZXBCEZ-UHFFFAOYSA-N
XLogP2.72
TPSA81.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.32
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(1,3-benzoxazol-2-ylsulfanyl)-1,3-dimethylpyrazole-4-carboxylic acid?
The IUPAC name of 5-(1,3-benzoxazol-2-ylsulfanyl)-1,3-dimethylpyrazole-4-carboxylic acid (CID 63752652) is 5-(1,3-benzoxazol-2-ylsulfanyl)-1,3-dimethylpyrazole-4-carboxylic acid.
What is the SMILES notation for 5-(1,3-benzoxazol-2-ylsulfanyl)-1,3-dimethylpyrazole-4-carboxylic acid?
The canonical SMILES for 5-(1,3-benzoxazol-2-ylsulfanyl)-1,3-dimethylpyrazole-4-carboxylic acid is Cc1nn(C)c(Sc2nc3ccccc3o2)c1C(=O)O.
What is the InChIKey of 5-(1,3-benzoxazol-2-ylsulfanyl)-1,3-dimethylpyrazole-4-carboxylic acid?
The InChIKey is RANOSTPPZXBCEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3O3S/c1-7-10(12(17)18)11(16(2)15-7)20-13-14-8-5-3-4-6-9(8)19-13/h3-6H,1-2H3,(H,17,18).
What are the key properties of 5-(1,3-benzoxazol-2-ylsulfanyl)-1,3-dimethylpyrazole-4-carboxylic acid?
5-(1,3-benzoxazol-2-ylsulfanyl)-1,3-dimethylpyrazole-4-carboxylic acid has a molecular weight of 289.32 g/mol, XLogP of 2.72, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-benzoxazol-2-ylsulfanyl)-1,3-dimethylpyrazole-4-carboxylic acid is sourced from PubChem (CID 63752652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).