(3-benzamido-5-oxo-1-phenyl-4H-pyrazol-4-yl) N-diazenyl-N-phenylcarbamimidothioate

C23H19N7O2S — CID 163804047

IUPAC(3-benzamido-5-oxo-1-phenyl-4H-pyrazol-4-yl) N-diazenyl-N-phenylcarbamimidothioate
SMILES[H]/N=N/N(/C(=N\[H])SC1C(=O)N(c2ccccc2)N=C1NC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C23H19N7O2S/c24-23(30(28-25)18-14-8-3-9-15-18)33-19-20(26-21(31)16-10-4-1-5-11-16)27-29(22(19)32)17-12-6-2-7-13-17/h1-15,19,24-25H,(H,26,27,31)/b24-23+,28-25+
InChIKeyNHLLBHSTQVFABW-SRWCXGDPSA-N
MW457.52 g/mol
LogP4.27
Rot. Bonds5

About (3-benzamido-5-oxo-1-phenyl-4H-pyrazol-4-yl) N-diazenyl-N-phenylcarbamimidothioate

(3-benzamido-5-oxo-1-phenyl-4H-pyrazol-4-yl) N-diazenyl-N-phenylcarbamimidothioate (PubChem CID 163804047) has the molecular formula C23H19N7O2S and a molecular weight of 457.52 g/mol. Its IUPAC name is (3-benzamido-5-oxo-1-phenyl-4H-pyrazol-4-yl) N-diazenyl-N-phenylcarbamimidothioate.

Molecular Properties

Compound Name(3-benzamido-5-oxo-1-phenyl-4H-pyrazol-4-yl) N-diazenyl-N-phenylcarbamimidothioate
PubChem CID163804047
Molecular FormulaC23H19N7O2S
Molecular Weight457.52 g/mol
Exact Mass457.13
IUPAC Name(3-benzamido-5-oxo-1-phenyl-4H-pyrazol-4-yl) N-diazenyl-N-phenylcarbamimidothioate
SMILES[H]/N=N/N(/C(=N\[H])SC1C(=O)N(c2ccccc2)N=C1NC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C23H19N7O2S/c24-23(30(28-25)18-14-8-3-9-15-18)33-19-20(26-21(31)16-10-4-1-5-11-16)27-29(22(19)32)17-12-6-2-7-13-17/h1-15,19,24-25H,(H,26,27,31)/b24-23+,28-25+
InChIKeyNHLLBHSTQVFABW-SRWCXGDPSA-N
XLogP4.27
TPSA125.07 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.52
LogP ≤ 54.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(4S)-3-acetamido-5-oxo-1-phenyl-4H-pyrazol-4-yl] thiocyanate
CID 27059032
N-[(Z)-[(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)-phenylmethylidene]amino]benzamide
CID 177465478
N-[(4R)-4-chloro-5-oxo-1-phenyl-4H-pyrazol-3-yl]acetamide
CID 98157977
4-bromo-N-[[(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)-phenylmethylidene]amino]benzamide
CID 5211976
4-fluoro-N-(5-oxo-1-phenyl-4H-pyrazol-3-yl)benzamide
CID 4086322
4-ethanimidoyl-5-methyl-2-phenyl-4H-pyrazol-3-one
CID 11020275
N-[(4S)-4-[(2-hydroxyphenyl)diazenyl]-5-oxo-1-phenyl-4H-pyrazol-3-yl]acetamide
CID 136919302
N-[4-[[(4R)-3-acetamido-5-oxo-1-phenyl-4H-pyrazol-4-yl]diazenyl]phenyl]acetamide
CID 98215311
ethyl N-(4-methyl-5-oxo-1-phenyl-4H-pyrazol-3-yl)carbamate
CID 22755148
2-[(4S)-3-amino-5-oxo-1-phenyl-4H-pyrazol-4-yl]-2-oxo-N-phenylacetamide
CID 124527770
N-[4-[(4-chlorophenyl)diazenyl]-5-oxo-1-phenyl-4H-pyrazol-3-yl]acetamide
CID 3810371
N-pyrimidin-5-ylbenzamide
CID 68971843

Frequently Asked Questions

What is the IUPAC name of (3-benzamido-5-oxo-1-phenyl-4H-pyrazol-4-yl) N-diazenyl-N-phenylcarbamimidothioate?
The IUPAC name of (3-benzamido-5-oxo-1-phenyl-4H-pyrazol-4-yl) N-diazenyl-N-phenylcarbamimidothioate (CID 163804047) is (3-benzamido-5-oxo-1-phenyl-4H-pyrazol-4-yl) N-diazenyl-N-phenylcarbamimidothioate.
What is the SMILES notation for (3-benzamido-5-oxo-1-phenyl-4H-pyrazol-4-yl) N-diazenyl-N-phenylcarbamimidothioate?
The canonical SMILES for (3-benzamido-5-oxo-1-phenyl-4H-pyrazol-4-yl) N-diazenyl-N-phenylcarbamimidothioate is [H]/N=N/N(/C(=N\[H])SC1C(=O)N(c2ccccc2)N=C1NC(=O)c1ccccc1)c1ccccc1.
What is the InChIKey of (3-benzamido-5-oxo-1-phenyl-4H-pyrazol-4-yl) N-diazenyl-N-phenylcarbamimidothioate?
The InChIKey is NHLLBHSTQVFABW-SRWCXGDPSA-N. The full InChI is InChI=1S/C23H19N7O2S/c24-23(30(28-25)18-14-8-3-9-15-18)33-19-20(26-21(31)16-10-4-1-5-11-16)27-29(22(19)32)17-12-6-2-7-13-17/h1-15,19,24-25H,(H,26,27,31)/b24-23+,28-25+.
What are the key properties of (3-benzamido-5-oxo-1-phenyl-4H-pyrazol-4-yl) N-diazenyl-N-phenylcarbamimidothioate?
(3-benzamido-5-oxo-1-phenyl-4H-pyrazol-4-yl) N-diazenyl-N-phenylcarbamimidothioate has a molecular weight of 457.52 g/mol, XLogP of 4.27, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3-benzamido-5-oxo-1-phenyl-4H-pyrazol-4-yl) N-diazenyl-N-phenylcarbamimidothioate is sourced from PubChem (CID 163804047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).