4-[(2-hydroxyphenyl)diazenyl]-5-methyl-3-oxo-1H-pyrazole-2-carbothioamide

C11H11N5O2S — CID 687011

IUPAC4-[(2-hydroxyphenyl)diazenyl]-5-methyl-3-oxo-1H-pyrazole-2-carbothioamide
SMILESCc1[nH]n(C(N)=S)c(=O)c1/N=N/c1ccccc1O
InChIInChI=1S/C11H11N5O2S/c1-6-9(10(18)16(15-6)11(12)19)14-13-7-4-2-3-5-8(7)17/h2-5,15,17H,1H3,(H2,12,19)/b14-13+
InChIKeyCAJJDYXOFVOWCJ-BUHFOSPRSA-N
MW277.31 g/mol
LogP1.70
Rot. Bonds2

About 4-[(2-hydroxyphenyl)diazenyl]-5-methyl-3-oxo-1H-pyrazole-2-carbothioamide

4-[(2-hydroxyphenyl)diazenyl]-5-methyl-3-oxo-1H-pyrazole-2-carbothioamide (PubChem CID 687011) has the molecular formula C11H11N5O2S and a molecular weight of 277.31 g/mol. Its IUPAC name is 4-[(2-hydroxyphenyl)diazenyl]-5-methyl-3-oxo-1H-pyrazole-2-carbothioamide.

Molecular Properties

Compound Name4-[(2-hydroxyphenyl)diazenyl]-5-methyl-3-oxo-1H-pyrazole-2-carbothioamide
PubChem CID687011
Molecular FormulaC11H11N5O2S
Molecular Weight277.31 g/mol
Exact Mass277.06
IUPAC Name4-[(2-hydroxyphenyl)diazenyl]-5-methyl-3-oxo-1H-pyrazole-2-carbothioamide
SMILESCc1[nH]n(C(N)=S)c(=O)c1/N=N/c1ccccc1O
InChIInChI=1S/C11H11N5O2S/c1-6-9(10(18)16(15-6)11(12)19)14-13-7-4-2-3-5-8(7)17/h2-5,15,17H,1H3,(H2,12,19)/b14-13+
InChIKeyCAJJDYXOFVOWCJ-BUHFOSPRSA-N
XLogP1.70
TPSA108.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.31
LogP ≤ 51.70
H-Bond Donors ≤ 53
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 4-[(2-hydroxyphenyl)diazenyl]-5-methyl-3-oxo-1H-pyrazole-2-carbothioamide?
The IUPAC name of 4-[(2-hydroxyphenyl)diazenyl]-5-methyl-3-oxo-1H-pyrazole-2-carbothioamide (CID 687011) is 4-[(2-hydroxyphenyl)diazenyl]-5-methyl-3-oxo-1H-pyrazole-2-carbothioamide.
What is the SMILES notation for 4-[(2-hydroxyphenyl)diazenyl]-5-methyl-3-oxo-1H-pyrazole-2-carbothioamide?
The canonical SMILES for 4-[(2-hydroxyphenyl)diazenyl]-5-methyl-3-oxo-1H-pyrazole-2-carbothioamide is Cc1[nH]n(C(N)=S)c(=O)c1/N=N/c1ccccc1O.
What is the InChIKey of 4-[(2-hydroxyphenyl)diazenyl]-5-methyl-3-oxo-1H-pyrazole-2-carbothioamide?
The InChIKey is CAJJDYXOFVOWCJ-BUHFOSPRSA-N. The full InChI is InChI=1S/C11H11N5O2S/c1-6-9(10(18)16(15-6)11(12)19)14-13-7-4-2-3-5-8(7)17/h2-5,15,17H,1H3,(H2,12,19)/b14-13+.
What are the key properties of 4-[(2-hydroxyphenyl)diazenyl]-5-methyl-3-oxo-1H-pyrazole-2-carbothioamide?
4-[(2-hydroxyphenyl)diazenyl]-5-methyl-3-oxo-1H-pyrazole-2-carbothioamide has a molecular weight of 277.31 g/mol, XLogP of 1.70, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-hydroxyphenyl)diazenyl]-5-methyl-3-oxo-1H-pyrazole-2-carbothioamide is sourced from PubChem (CID 687011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).