5-(2-methylprop-1-enyl)-1-(3-methylsulfanylphenyl)pyrazole-4-carboxylic acid

C15H16N2O2S — CID 82361642

IUPAC5-(2-methylprop-1-enyl)-1-(3-methylsulfanylphenyl)pyrazole-4-carboxylic acid
SMILESCSc1cccc(-n2ncc(C(=O)O)c2C=C(C)C)c1
InChIInChI=1S/C15H16N2O2S/c1-10(2)7-14-13(15(18)19)9-16-17(14)11-5-4-6-12(8-11)20-3/h4-9H,1-3H3,(H,18,19)
InChIKeyWKTXSVWRLPYUGV-UHFFFAOYSA-N
MW288.37 g/mol
LogP3.72
Rot. Bonds4

About 5-(2-methylprop-1-enyl)-1-(3-methylsulfanylphenyl)pyrazole-4-carboxylic acid

5-(2-methylprop-1-enyl)-1-(3-methylsulfanylphenyl)pyrazole-4-carboxylic acid (PubChem CID 82361642) has the molecular formula C15H16N2O2S and a molecular weight of 288.37 g/mol. Its IUPAC name is 5-(2-methylprop-1-enyl)-1-(3-methylsulfanylphenyl)pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name5-(2-methylprop-1-enyl)-1-(3-methylsulfanylphenyl)pyrazole-4-carboxylic acid
PubChem CID82361642
Molecular FormulaC15H16N2O2S
Molecular Weight288.37 g/mol
Exact Mass288.09
IUPAC Name5-(2-methylprop-1-enyl)-1-(3-methylsulfanylphenyl)pyrazole-4-carboxylic acid
SMILESCSc1cccc(-n2ncc(C(=O)O)c2C=C(C)C)c1
InChIInChI=1S/C15H16N2O2S/c1-10(2)7-14-13(15(18)19)9-16-17(14)11-5-4-6-12(8-11)20-3/h4-9H,1-3H3,(H,18,19)
InChIKeyWKTXSVWRLPYUGV-UHFFFAOYSA-N
XLogP3.72
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.37
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3-hydroxyphenyl)-5-(2-methylprop-1-enyl)pyrazole-4-carboxylic acid
CID 82361608
5-amino-1-(3-methylsulfanylphenyl)pyrazole-4-carboxylic acid
CID 82365387
1-(4-fluorophenyl)-5-(2-methylprop-1-enyl)pyrazole-4-carboxylic acid
CID 82361611
5-(methoxymethyl)-1-(3-methylsulfanylphenyl)pyrazole-4-carboxylic acid
CID 82361584
1-(4-carboxyphenyl)-5-(2-methylprop-1-enyl)pyrazole-4-carboxylic acid
CID 82361635
1-(3,5-dimethylphenyl)-5-(2-methylprop-1-enyl)pyrazole-4-carboxylic acid
CID 82361629
1-(4-methoxyphenyl)-5-(2-methylprop-1-enyl)pyrazole-4-carboxylic acid
CID 82361607
1-(4-hydroxy-2-methylphenyl)-5-(2-methylprop-1-enyl)pyrazole-4-carboxylic acid
CID 82361615
1-[1-(3-methylsulfanylphenyl)-5-phenyltriazol-4-yl]ethanone
CID 94940193
1-(3-chlorophenyl)-5-methoxypyrazole-4-carboxylic acid
CID 115069036
1-(3-acetylphenyl)-5-aminopyrazole-4-carboxylic acid
CID 82365360
1-(3-methylsulfanylphenyl)pyrrole-2-carboxylic acid
CID 43477074

Frequently Asked Questions

What is the IUPAC name of 5-(2-methylprop-1-enyl)-1-(3-methylsulfanylphenyl)pyrazole-4-carboxylic acid?
The IUPAC name of 5-(2-methylprop-1-enyl)-1-(3-methylsulfanylphenyl)pyrazole-4-carboxylic acid (CID 82361642) is 5-(2-methylprop-1-enyl)-1-(3-methylsulfanylphenyl)pyrazole-4-carboxylic acid.
What is the SMILES notation for 5-(2-methylprop-1-enyl)-1-(3-methylsulfanylphenyl)pyrazole-4-carboxylic acid?
The canonical SMILES for 5-(2-methylprop-1-enyl)-1-(3-methylsulfanylphenyl)pyrazole-4-carboxylic acid is CSc1cccc(-n2ncc(C(=O)O)c2C=C(C)C)c1.
What is the InChIKey of 5-(2-methylprop-1-enyl)-1-(3-methylsulfanylphenyl)pyrazole-4-carboxylic acid?
The InChIKey is WKTXSVWRLPYUGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O2S/c1-10(2)7-14-13(15(18)19)9-16-17(14)11-5-4-6-12(8-11)20-3/h4-9H,1-3H3,(H,18,19).
What are the key properties of 5-(2-methylprop-1-enyl)-1-(3-methylsulfanylphenyl)pyrazole-4-carboxylic acid?
5-(2-methylprop-1-enyl)-1-(3-methylsulfanylphenyl)pyrazole-4-carboxylic acid has a molecular weight of 288.37 g/mol, XLogP of 3.72, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-methylprop-1-enyl)-1-(3-methylsulfanylphenyl)pyrazole-4-carboxylic acid is sourced from PubChem (CID 82361642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).