4-(2-hydroxyethyl)-1-(2-methylsulfanylphenyl)pyrazole-3-carboxylic acid

C13H14N2O3S — CID 43318061

IUPAC4-(2-hydroxyethyl)-1-(2-methylsulfanylphenyl)pyrazole-3-carboxylic acid
SMILESCSc1ccccc1-n1cc(CCO)c(C(=O)O)n1
InChIInChI=1S/C13H14N2O3S/c1-19-11-5-3-2-4-10(11)15-8-9(6-7-16)12(14-15)13(17)18/h2-5,8,16H,6-7H2,1H3,(H,17,18)
InChIKeyYOZZKJYZWAFWAG-UHFFFAOYSA-N
MW278.33 g/mol
LogP1.83
Rot. Bonds5

About 4-(2-hydroxyethyl)-1-(2-methylsulfanylphenyl)pyrazole-3-carboxylic acid

4-(2-hydroxyethyl)-1-(2-methylsulfanylphenyl)pyrazole-3-carboxylic acid (PubChem CID 43318061) has the molecular formula C13H14N2O3S and a molecular weight of 278.33 g/mol. Its IUPAC name is 4-(2-hydroxyethyl)-1-(2-methylsulfanylphenyl)pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name4-(2-hydroxyethyl)-1-(2-methylsulfanylphenyl)pyrazole-3-carboxylic acid
PubChem CID43318061
Molecular FormulaC13H14N2O3S
Molecular Weight278.33 g/mol
Exact Mass278.07
IUPAC Name4-(2-hydroxyethyl)-1-(2-methylsulfanylphenyl)pyrazole-3-carboxylic acid
SMILESCSc1ccccc1-n1cc(CCO)c(C(=O)O)n1
InChIInChI=1S/C13H14N2O3S/c1-19-11-5-3-2-4-10(11)15-8-9(6-7-16)12(14-15)13(17)18/h2-5,8,16H,6-7H2,1H3,(H,17,18)
InChIKeyYOZZKJYZWAFWAG-UHFFFAOYSA-N
XLogP1.83
TPSA75.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.33
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-(2-hydroxyethyl)-1-naphthalen-1-ylpyrazole-3-carboxylic acid
CID 43318037
1-(2-ethylphenyl)-4-(3-hydroxypropyl)pyrazole-3-carboxylic acid
CID 43318004
4-(2-hydroxyethyl)-1-(3-methylsulfanylphenyl)pyrazole-3-carboxylic acid
CID 43135272
1-(5-bromo-4-fluoro-2-methylphenyl)-4-(2-hydroxyethyl)pyrazole-3-carboxylic acid
CID 107592966
1-(2-bromo-4-methylphenyl)-4-(2-hydroxyethyl)pyrazole-3-carboxylic acid
CID 43363510
4-(2-hydroxyethyl)-1-(5,6,7,8-tetrahydronaphthalen-1-yl)pyrazole-3-carboxylic acid
CID 43318002
1-(2-chlorophenyl)-4-(hydroxymethyl)pyrazole-3-carboxylic acid
CID 82131774
1-(3-bromo-4-methylphenyl)-4-(2-hydroxyethyl)pyrazole-3-carboxylic acid
CID 63333756
1-(3-ethylphenyl)-4-(2-hydroxyethyl)pyrazole-3-carboxylic acid
CID 43318058
4-(2-hydroxyethyl)-1-(1-methylpyrazol-4-yl)pyrazole-3-carboxylic acid
CID 79779719
1-(4-fluoro-2-nitrophenyl)-4-(2-hydroxyethyl)pyrazole-3-carboxylic acid
CID 43381180
4-butyl-1-(2-chloro-3-phenylphenyl)pyrazole-3-carboxylic acid
CID 174501647

Frequently Asked Questions

What is the IUPAC name of 4-(2-hydroxyethyl)-1-(2-methylsulfanylphenyl)pyrazole-3-carboxylic acid?
The IUPAC name of 4-(2-hydroxyethyl)-1-(2-methylsulfanylphenyl)pyrazole-3-carboxylic acid (CID 43318061) is 4-(2-hydroxyethyl)-1-(2-methylsulfanylphenyl)pyrazole-3-carboxylic acid.
What is the SMILES notation for 4-(2-hydroxyethyl)-1-(2-methylsulfanylphenyl)pyrazole-3-carboxylic acid?
The canonical SMILES for 4-(2-hydroxyethyl)-1-(2-methylsulfanylphenyl)pyrazole-3-carboxylic acid is CSc1ccccc1-n1cc(CCO)c(C(=O)O)n1.
What is the InChIKey of 4-(2-hydroxyethyl)-1-(2-methylsulfanylphenyl)pyrazole-3-carboxylic acid?
The InChIKey is YOZZKJYZWAFWAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O3S/c1-19-11-5-3-2-4-10(11)15-8-9(6-7-16)12(14-15)13(17)18/h2-5,8,16H,6-7H2,1H3,(H,17,18).
What are the key properties of 4-(2-hydroxyethyl)-1-(2-methylsulfanylphenyl)pyrazole-3-carboxylic acid?
4-(2-hydroxyethyl)-1-(2-methylsulfanylphenyl)pyrazole-3-carboxylic acid has a molecular weight of 278.33 g/mol, XLogP of 1.83, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-hydroxyethyl)-1-(2-methylsulfanylphenyl)pyrazole-3-carboxylic acid is sourced from PubChem (CID 43318061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).