N-(4-hydroxy-2-methylsulfanylphenyl)-1-methylpyrazole-4-carboxamide

C12H13N3O2S — CID 91653086

IUPACN-(4-hydroxy-2-methylsulfanylphenyl)-1-methylpyrazole-4-carboxamide
SMILESCSc1cc(O)ccc1NC(=O)c1cnn(C)c1
InChIInChI=1S/C12H13N3O2S/c1-15-7-8(6-13-15)12(17)14-10-4-3-9(16)5-11(10)18-2/h3-7,16H,1-2H3,(H,14,17)
InChIKeyMUMRHOZPYWTWGX-UHFFFAOYSA-N
MW263.32 g/mol
LogP2.10
Rot. Bonds3

About N-(4-hydroxy-2-methylsulfanylphenyl)-1-methylpyrazole-4-carboxamide

N-(4-hydroxy-2-methylsulfanylphenyl)-1-methylpyrazole-4-carboxamide (PubChem CID 91653086) has the molecular formula C12H13N3O2S and a molecular weight of 263.32 g/mol. Its IUPAC name is N-(4-hydroxy-2-methylsulfanylphenyl)-1-methylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-(4-hydroxy-2-methylsulfanylphenyl)-1-methylpyrazole-4-carboxamide
PubChem CID91653086
Molecular FormulaC12H13N3O2S
Molecular Weight263.32 g/mol
Exact Mass263.07
IUPAC NameN-(4-hydroxy-2-methylsulfanylphenyl)-1-methylpyrazole-4-carboxamide
SMILESCSc1cc(O)ccc1NC(=O)c1cnn(C)c1
InChIInChI=1S/C12H13N3O2S/c1-15-7-8(6-13-15)12(17)14-10-4-3-9(16)5-11(10)18-2/h3-7,16H,1-2H3,(H,14,17)
InChIKeyMUMRHOZPYWTWGX-UHFFFAOYSA-N
XLogP2.10
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.32
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(4-hydroxy-2-methylsulfanylphenyl)-1-methylpyrazole-4-carboxamide?
The IUPAC name of N-(4-hydroxy-2-methylsulfanylphenyl)-1-methylpyrazole-4-carboxamide (CID 91653086) is N-(4-hydroxy-2-methylsulfanylphenyl)-1-methylpyrazole-4-carboxamide.
What is the SMILES notation for N-(4-hydroxy-2-methylsulfanylphenyl)-1-methylpyrazole-4-carboxamide?
The canonical SMILES for N-(4-hydroxy-2-methylsulfanylphenyl)-1-methylpyrazole-4-carboxamide is CSc1cc(O)ccc1NC(=O)c1cnn(C)c1.
What is the InChIKey of N-(4-hydroxy-2-methylsulfanylphenyl)-1-methylpyrazole-4-carboxamide?
The InChIKey is MUMRHOZPYWTWGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O2S/c1-15-7-8(6-13-15)12(17)14-10-4-3-9(16)5-11(10)18-2/h3-7,16H,1-2H3,(H,14,17).
What are the key properties of N-(4-hydroxy-2-methylsulfanylphenyl)-1-methylpyrazole-4-carboxamide?
N-(4-hydroxy-2-methylsulfanylphenyl)-1-methylpyrazole-4-carboxamide has a molecular weight of 263.32 g/mol, XLogP of 2.10, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-hydroxy-2-methylsulfanylphenyl)-1-methylpyrazole-4-carboxamide is sourced from PubChem (CID 91653086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).