5-amino-1-(3-methylsulfanylphenyl)pyrazole-4-carboxylic acid

C11H11N3O2S — CID 82365387

IUPAC5-amino-1-(3-methylsulfanylphenyl)pyrazole-4-carboxylic acid
SMILESCSc1cccc(-n2ncc(C(=O)O)c2N)c1
InChIInChI=1S/C11H11N3O2S/c1-17-8-4-2-3-7(5-8)14-10(12)9(6-13-14)11(15)16/h2-6H,12H2,1H3,(H,15,16)
InChIKeyWDEOLMIPSOYWTK-UHFFFAOYSA-N
MW249.30 g/mol
LogP1.87
Rot. Bonds3

About 5-amino-1-(3-methylsulfanylphenyl)pyrazole-4-carboxylic acid

5-amino-1-(3-methylsulfanylphenyl)pyrazole-4-carboxylic acid (PubChem CID 82365387) has the molecular formula C11H11N3O2S and a molecular weight of 249.30 g/mol. Its IUPAC name is 5-amino-1-(3-methylsulfanylphenyl)pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name5-amino-1-(3-methylsulfanylphenyl)pyrazole-4-carboxylic acid
PubChem CID82365387
Molecular FormulaC11H11N3O2S
Molecular Weight249.30 g/mol
Exact Mass249.06
IUPAC Name5-amino-1-(3-methylsulfanylphenyl)pyrazole-4-carboxylic acid
SMILESCSc1cccc(-n2ncc(C(=O)O)c2N)c1
InChIInChI=1S/C11H11N3O2S/c1-17-8-4-2-3-7(5-8)14-10(12)9(6-13-14)11(15)16/h2-6H,12H2,1H3,(H,15,16)
InChIKeyWDEOLMIPSOYWTK-UHFFFAOYSA-N
XLogP1.87
TPSA81.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.30
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-(2-methylprop-1-enyl)-1-(3-methylsulfanylphenyl)pyrazole-4-carboxylic acid
CID 82361642
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CID 82365360
5-(methoxymethyl)-1-(3-methylsulfanylphenyl)pyrazole-4-carboxylic acid
CID 82361584
5-amino-1-(3-carboxy-4-hydroxyphenyl)pyrazole-4-carboxylic acid
CID 82365367
5-amino-1-(3-chloro-4-methylphenyl)pyrazole-4-carboxylic acid
CID 79018726
5-amino-1-(4-tert-butylphenyl)pyrazole-4-carboxylic acid
CID 82089868
5-amino-1-(3-aminophenyl)pyrazole-4-carboxamide
CID 58110948
1-(5-amino-1-phenylpyrazol-4-yl)propan-1-one
CID 15112560
5-amino-1-(2-methyl-6-methylsulfanylpyrimidin-4-yl)pyrazole-4-carboxylic acid
CID 66789822
1-(3-chlorophenyl)-5-methoxypyrazole-4-carboxylic acid
CID 115069036
[5-amino-1-(3-methylsulfanylphenyl)triazol-4-yl]-morpholin-4-ylmethanone
CID 6498420
1-(3-methylsulfanylphenyl)pyrrole-2-carboxylic acid
CID 43477074

Frequently Asked Questions

What is the IUPAC name of 5-amino-1-(3-methylsulfanylphenyl)pyrazole-4-carboxylic acid?
The IUPAC name of 5-amino-1-(3-methylsulfanylphenyl)pyrazole-4-carboxylic acid (CID 82365387) is 5-amino-1-(3-methylsulfanylphenyl)pyrazole-4-carboxylic acid.
What is the SMILES notation for 5-amino-1-(3-methylsulfanylphenyl)pyrazole-4-carboxylic acid?
The canonical SMILES for 5-amino-1-(3-methylsulfanylphenyl)pyrazole-4-carboxylic acid is CSc1cccc(-n2ncc(C(=O)O)c2N)c1.
What is the InChIKey of 5-amino-1-(3-methylsulfanylphenyl)pyrazole-4-carboxylic acid?
The InChIKey is WDEOLMIPSOYWTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O2S/c1-17-8-4-2-3-7(5-8)14-10(12)9(6-13-14)11(15)16/h2-6H,12H2,1H3,(H,15,16).
What are the key properties of 5-amino-1-(3-methylsulfanylphenyl)pyrazole-4-carboxylic acid?
5-amino-1-(3-methylsulfanylphenyl)pyrazole-4-carboxylic acid has a molecular weight of 249.30 g/mol, XLogP of 1.87, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1-(3-methylsulfanylphenyl)pyrazole-4-carboxylic acid is sourced from PubChem (CID 82365387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).