(4S)-4-[(4-hydroxyphenyl)diazenyl]-3-methyl-5-oxo-4H-pyrazole-1-carbothioamide

C11H11N5O2S — CID 135680160

IUPAC(4S)-4-[(4-hydroxyphenyl)diazenyl]-3-methyl-5-oxo-4H-pyrazole-1-carbothioamide
SMILESCC1=NN(C(N)=S)C(=O)[C@H]1/N=N/c1ccc(O)cc1
InChIInChI=1S/C11H11N5O2S/c1-6-9(10(18)16(15-6)11(12)19)14-13-7-2-4-8(17)5-3-7/h2-5,9,17H,1H3,(H2,12,19)/b14-13+/t9-/m0/s1
InChIKeyUWAZOHPSNXWCDY-IIAYEXGSSA-N
MW277.31 g/mol
LogP1.31
Rot. Bonds2

About (4S)-4-[(4-hydroxyphenyl)diazenyl]-3-methyl-5-oxo-4H-pyrazole-1-carbothioamide

(4S)-4-[(4-hydroxyphenyl)diazenyl]-3-methyl-5-oxo-4H-pyrazole-1-carbothioamide (PubChem CID 135680160) has the molecular formula C11H11N5O2S and a molecular weight of 277.31 g/mol. Its IUPAC name is (4S)-4-[(4-hydroxyphenyl)diazenyl]-3-methyl-5-oxo-4H-pyrazole-1-carbothioamide.

Molecular Properties

Compound Name(4S)-4-[(4-hydroxyphenyl)diazenyl]-3-methyl-5-oxo-4H-pyrazole-1-carbothioamide
PubChem CID135680160
Molecular FormulaC11H11N5O2S
Molecular Weight277.31 g/mol
Exact Mass277.06
IUPAC Name(4S)-4-[(4-hydroxyphenyl)diazenyl]-3-methyl-5-oxo-4H-pyrazole-1-carbothioamide
SMILESCC1=NN(C(N)=S)C(=O)[C@H]1/N=N/c1ccc(O)cc1
InChIInChI=1S/C11H11N5O2S/c1-6-9(10(18)16(15-6)11(12)19)14-13-7-2-4-8(17)5-3-7/h2-5,9,17H,1H3,(H2,12,19)/b14-13+/t9-/m0/s1
InChIKeyUWAZOHPSNXWCDY-IIAYEXGSSA-N
XLogP1.31
TPSA103.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.31
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-[(4-hydroxyphenyl)diazenyl]-3-methyl-5-oxo-4H-pyrazole-1-carbothioamide?
The IUPAC name of (4S)-4-[(4-hydroxyphenyl)diazenyl]-3-methyl-5-oxo-4H-pyrazole-1-carbothioamide (CID 135680160) is (4S)-4-[(4-hydroxyphenyl)diazenyl]-3-methyl-5-oxo-4H-pyrazole-1-carbothioamide.
What is the SMILES notation for (4S)-4-[(4-hydroxyphenyl)diazenyl]-3-methyl-5-oxo-4H-pyrazole-1-carbothioamide?
The canonical SMILES for (4S)-4-[(4-hydroxyphenyl)diazenyl]-3-methyl-5-oxo-4H-pyrazole-1-carbothioamide is CC1=NN(C(N)=S)C(=O)[C@H]1/N=N/c1ccc(O)cc1.
What is the InChIKey of (4S)-4-[(4-hydroxyphenyl)diazenyl]-3-methyl-5-oxo-4H-pyrazole-1-carbothioamide?
The InChIKey is UWAZOHPSNXWCDY-IIAYEXGSSA-N. The full InChI is InChI=1S/C11H11N5O2S/c1-6-9(10(18)16(15-6)11(12)19)14-13-7-2-4-8(17)5-3-7/h2-5,9,17H,1H3,(H2,12,19)/b14-13+/t9-/m0/s1.
What are the key properties of (4S)-4-[(4-hydroxyphenyl)diazenyl]-3-methyl-5-oxo-4H-pyrazole-1-carbothioamide?
(4S)-4-[(4-hydroxyphenyl)diazenyl]-3-methyl-5-oxo-4H-pyrazole-1-carbothioamide has a molecular weight of 277.31 g/mol, XLogP of 1.31, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[(4-hydroxyphenyl)diazenyl]-3-methyl-5-oxo-4H-pyrazole-1-carbothioamide is sourced from PubChem (CID 135680160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).