[(4S)-3-acetamido-5-oxo-1-phenyl-4H-pyrazol-4-yl] thiocyanate

C12H10N4O2S — CID 27059032

IUPAC[(4S)-3-acetamido-5-oxo-1-phenyl-4H-pyrazol-4-yl] thiocyanate
SMILESCC(=O)NC1=NN(c2ccccc2)C(=O)[C@H]1SC#N
InChIInChI=1S/C12H10N4O2S/c1-8(17)14-11-10(19-7-13)12(18)16(15-11)9-5-3-2-4-6-9/h2-6,10H,1H3,(H,14,15,17)/t10-/m0/s1
InChIKeyQBGWQFOZRRKVES-JTQLQIEISA-N
MW274.31 g/mol
LogP1.07
Rot. Bonds2

About [(4S)-3-acetamido-5-oxo-1-phenyl-4H-pyrazol-4-yl] thiocyanate

[(4S)-3-acetamido-5-oxo-1-phenyl-4H-pyrazol-4-yl] thiocyanate (PubChem CID 27059032) has the molecular formula C12H10N4O2S and a molecular weight of 274.31 g/mol. Its IUPAC name is [(4S)-3-acetamido-5-oxo-1-phenyl-4H-pyrazol-4-yl] thiocyanate.

Molecular Properties

Compound Name[(4S)-3-acetamido-5-oxo-1-phenyl-4H-pyrazol-4-yl] thiocyanate
PubChem CID27059032
Molecular FormulaC12H10N4O2S
Molecular Weight274.31 g/mol
Exact Mass274.05
IUPAC Name[(4S)-3-acetamido-5-oxo-1-phenyl-4H-pyrazol-4-yl] thiocyanate
SMILESCC(=O)NC1=NN(c2ccccc2)C(=O)[C@H]1SC#N
InChIInChI=1S/C12H10N4O2S/c1-8(17)14-11-10(19-7-13)12(18)16(15-11)9-5-3-2-4-6-9/h2-6,10H,1H3,(H,14,15,17)/t10-/m0/s1
InChIKeyQBGWQFOZRRKVES-JTQLQIEISA-N
XLogP1.07
TPSA85.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.31
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Related Compounds

N-[(4R)-4-chloro-5-oxo-1-phenyl-4H-pyrazol-3-yl]acetamide
CID 98157977
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
N-[4-[(3-methylphenyl)diazenyl]-5-oxo-1-phenyl-4H-pyrazol-3-yl]acetamide
CID 3850753
N-[4-[(4-chlorophenyl)diazenyl]-5-oxo-1-phenyl-4H-pyrazol-3-yl]acetamide
CID 3810371
4-acetyl-5-methyl-2-phenyl-4H-pyrazol-3-one;hydrate
CID 19354458
ethyl N-(4-methyl-5-oxo-1-phenyl-4H-pyrazol-3-yl)carbamate
CID 22755148
N-[(1R)-2,2,2-trichloro-1-[(4R)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]ethyl]acetamide
CID 98158170
N-(4,4-dihydroxy-5-oxo-1-phenylpyrazol-3-yl)acetamide
CID 15413208
(3-benzamido-5-oxo-1-phenyl-4H-pyrazol-4-yl) N-diazenyl-N-phenylcarbamimidothioate
CID 163804047
N-[(E)-(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)methylideneamino]acetamide
CID 21230929
4-acetyl-2-phenyl-5-pyridin-2-yl-4H-pyrazol-3-one
CID 177256284

Frequently Asked Questions

What is the IUPAC name of [(4S)-3-acetamido-5-oxo-1-phenyl-4H-pyrazol-4-yl] thiocyanate?
The IUPAC name of [(4S)-3-acetamido-5-oxo-1-phenyl-4H-pyrazol-4-yl] thiocyanate (CID 27059032) is [(4S)-3-acetamido-5-oxo-1-phenyl-4H-pyrazol-4-yl] thiocyanate.
What is the SMILES notation for [(4S)-3-acetamido-5-oxo-1-phenyl-4H-pyrazol-4-yl] thiocyanate?
The canonical SMILES for [(4S)-3-acetamido-5-oxo-1-phenyl-4H-pyrazol-4-yl] thiocyanate is CC(=O)NC1=NN(c2ccccc2)C(=O)[C@H]1SC#N.
What is the InChIKey of [(4S)-3-acetamido-5-oxo-1-phenyl-4H-pyrazol-4-yl] thiocyanate?
The InChIKey is QBGWQFOZRRKVES-JTQLQIEISA-N. The full InChI is InChI=1S/C12H10N4O2S/c1-8(17)14-11-10(19-7-13)12(18)16(15-11)9-5-3-2-4-6-9/h2-6,10H,1H3,(H,14,15,17)/t10-/m0/s1.
What are the key properties of [(4S)-3-acetamido-5-oxo-1-phenyl-4H-pyrazol-4-yl] thiocyanate?
[(4S)-3-acetamido-5-oxo-1-phenyl-4H-pyrazol-4-yl] thiocyanate has a molecular weight of 274.31 g/mol, XLogP of 1.07, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S)-3-acetamido-5-oxo-1-phenyl-4H-pyrazol-4-yl] thiocyanate is sourced from PubChem (CID 27059032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).