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

C13H15N5O2S — CID 3106494

IUPAC4-[(2-ethoxyphenyl)diazenyl]-3-methyl-5-oxo-4H-pyrazole-1-carbothioamide
SMILESCCOc1ccccc1/N=N/C1C(=O)N(C(N)=S)N=C1C
InChIInChI=1S/C13H15N5O2S/c1-3-20-10-7-5-4-6-9(10)15-16-11-8(2)17-18(12(11)19)13(14)21/h4-7,11H,3H2,1-2H3,(H2,14,21)/b16-15+
InChIKeyCGUDEHADYKCENA-FOCLMDBBSA-N
MW305.36 g/mol
LogP2.00
Rot. Bonds4

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

4-[(2-ethoxyphenyl)diazenyl]-3-methyl-5-oxo-4H-pyrazole-1-carbothioamide (PubChem CID 3106494) has the molecular formula C13H15N5O2S and a molecular weight of 305.36 g/mol. Its IUPAC name is 4-[(2-ethoxyphenyl)diazenyl]-3-methyl-5-oxo-4H-pyrazole-1-carbothioamide.

Molecular Properties

Compound Name4-[(2-ethoxyphenyl)diazenyl]-3-methyl-5-oxo-4H-pyrazole-1-carbothioamide
PubChem CID3106494
Molecular FormulaC13H15N5O2S
Molecular Weight305.36 g/mol
Exact Mass305.09
IUPAC Name4-[(2-ethoxyphenyl)diazenyl]-3-methyl-5-oxo-4H-pyrazole-1-carbothioamide
SMILESCCOc1ccccc1/N=N/C1C(=O)N(C(N)=S)N=C1C
InChIInChI=1S/C13H15N5O2S/c1-3-20-10-7-5-4-6-9(10)15-16-11-8(2)17-18(12(11)19)13(14)21/h4-7,11H,3H2,1-2H3,(H2,14,21)/b16-15+
InChIKeyCGUDEHADYKCENA-FOCLMDBBSA-N
XLogP2.00
TPSA92.64 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.36
LogP ≤ 52.00
H-Bond Donors ≤ 51
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-ethoxyphenyl)diazenyl]-3-methyl-5-oxo-4H-pyrazole-1-carbothioamide?
The IUPAC name of 4-[(2-ethoxyphenyl)diazenyl]-3-methyl-5-oxo-4H-pyrazole-1-carbothioamide (CID 3106494) is 4-[(2-ethoxyphenyl)diazenyl]-3-methyl-5-oxo-4H-pyrazole-1-carbothioamide.
What is the SMILES notation for 4-[(2-ethoxyphenyl)diazenyl]-3-methyl-5-oxo-4H-pyrazole-1-carbothioamide?
The canonical SMILES for 4-[(2-ethoxyphenyl)diazenyl]-3-methyl-5-oxo-4H-pyrazole-1-carbothioamide is CCOc1ccccc1/N=N/C1C(=O)N(C(N)=S)N=C1C.
What is the InChIKey of 4-[(2-ethoxyphenyl)diazenyl]-3-methyl-5-oxo-4H-pyrazole-1-carbothioamide?
The InChIKey is CGUDEHADYKCENA-FOCLMDBBSA-N. The full InChI is InChI=1S/C13H15N5O2S/c1-3-20-10-7-5-4-6-9(10)15-16-11-8(2)17-18(12(11)19)13(14)21/h4-7,11H,3H2,1-2H3,(H2,14,21)/b16-15+.
What are the key properties of 4-[(2-ethoxyphenyl)diazenyl]-3-methyl-5-oxo-4H-pyrazole-1-carbothioamide?
4-[(2-ethoxyphenyl)diazenyl]-3-methyl-5-oxo-4H-pyrazole-1-carbothioamide has a molecular weight of 305.36 g/mol, XLogP of 2.00, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-ethoxyphenyl)diazenyl]-3-methyl-5-oxo-4H-pyrazole-1-carbothioamide is sourced from PubChem (CID 3106494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).