phenyl 1H-pyrazole-5-carboperoxoate

C10H8N2O3 — CID 140563382

IUPACphenyl 1H-pyrazole-5-carboperoxoate
SMILESO=C(OOc1ccccc1)c1ccn[nH]1
InChIInChI=1S/C10H8N2O3/c13-10(9-6-7-11-12-9)15-14-8-4-2-1-3-5-8/h1-7H,(H,11,12)
InChIKeyLAITWWZQSLJVPN-UHFFFAOYSA-N
MW204.19 g/mol
LogP1.56
Rot. Bonds3

About phenyl 1H-pyrazole-5-carboperoxoate

phenyl 1H-pyrazole-5-carboperoxoate (PubChem CID 140563382) has the molecular formula C10H8N2O3 and a molecular weight of 204.19 g/mol. Its IUPAC name is phenyl 1H-pyrazole-5-carboperoxoate.

Molecular Properties

Compound Namephenyl 1H-pyrazole-5-carboperoxoate
PubChem CID140563382
Molecular FormulaC10H8N2O3
Molecular Weight204.19 g/mol
Exact Mass204.05
IUPAC Namephenyl 1H-pyrazole-5-carboperoxoate
SMILESO=C(OOc1ccccc1)c1ccn[nH]1
InChIInChI=1S/C10H8N2O3/c13-10(9-6-7-11-12-9)15-14-8-4-2-1-3-5-8/h1-7H,(H,11,12)
InChIKeyLAITWWZQSLJVPN-UHFFFAOYSA-N
XLogP1.56
TPSA64.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.19
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

carboxy 1H-pyrazole-5-carboxylate
CID 154449295
benzenesulfonamido 1H-pyrazole-5-carboxylate
CID 174204990
1H-pyrazole-5-carboxylic acid;zinc
CID 158581218
[(1S)-2-(dimethylamino)-1-phenylethyl] 1H-pyrazole-5-carboxylate
CID 141176426
[2-oxo-2-(2-phenoxyanilino)ethyl] 1H-pyrazole-5-carboxylate
CID 46428948
N'-benzoyl-1H-pyrazole-5-carbohydrazide
CID 12921225
N-(2-amino-1-phenylethyl)-1H-pyrazole-5-carboxamide
CID 63754503
N-[(1S)-1-phenylethyl]-1H-pyrazole-5-carboxamide
CID 90895766
dihydroxy(oxo)phosphanium;1H-pyrazole-5-carboxylic acid
CID 158864481
N-iodo-N-phenyl-1H-pyrazole-5-carboxamide
CID 141098926
copper(1+);1H-pyrazole-5-carboxylate
CID 70037114
1H-pyrazole-5-carboxamide;hydrate
CID 172743817

Frequently Asked Questions

What is the IUPAC name of phenyl 1H-pyrazole-5-carboperoxoate?
The IUPAC name of phenyl 1H-pyrazole-5-carboperoxoate (CID 140563382) is phenyl 1H-pyrazole-5-carboperoxoate.
What is the SMILES notation for phenyl 1H-pyrazole-5-carboperoxoate?
The canonical SMILES for phenyl 1H-pyrazole-5-carboperoxoate is O=C(OOc1ccccc1)c1ccn[nH]1.
What is the InChIKey of phenyl 1H-pyrazole-5-carboperoxoate?
The InChIKey is LAITWWZQSLJVPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N2O3/c13-10(9-6-7-11-12-9)15-14-8-4-2-1-3-5-8/h1-7H,(H,11,12).
What are the key properties of phenyl 1H-pyrazole-5-carboperoxoate?
phenyl 1H-pyrazole-5-carboperoxoate has a molecular weight of 204.19 g/mol, XLogP of 1.56, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 1H-pyrazole-5-carboperoxoate is sourced from PubChem (CID 140563382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).