N-aminohydroxylamine;ethyl 4-pyrazol-1-ylbenzoate;4-pyrazol-1-ylbenzohydrazide

C22H26N8O4 — CID 157086437

IUPACN-aminohydroxylamine;ethyl 4-pyrazol-1-ylbenzoate;4-pyrazol-1-ylbenzohydrazide
SMILESCCOC(=O)c1ccc(-n2cccn2)cc1.NNC(=O)c1ccc(-n2cccn2)cc1.NNO
InChIInChI=1S/C12H12N2O2.C10H10N4O.H4N2O/c1-2-16-12(15)10-4-6-11(7-5-10)14-9-3-8-13-14;11-13-10(15)8-2-4-9(5-3-8)14-7-1-6-12-14;1-2-3/h3-9H,2H2,1H3;1-7H,11H2,(H,13,15);2-3H,1H2
InChIKeyAEDIFTHNRYKXJX-UHFFFAOYSA-N
MW466.50 g/mol
LogP1.36
Rot. Bonds5

About N-aminohydroxylamine;ethyl 4-pyrazol-1-ylbenzoate;4-pyrazol-1-ylbenzohydrazide

N-aminohydroxylamine;ethyl 4-pyrazol-1-ylbenzoate;4-pyrazol-1-ylbenzohydrazide (PubChem CID 157086437) has the molecular formula C22H26N8O4 and a molecular weight of 466.50 g/mol. Its IUPAC name is N-aminohydroxylamine;ethyl 4-pyrazol-1-ylbenzoate;4-pyrazol-1-ylbenzohydrazide.

Molecular Properties

Compound NameN-aminohydroxylamine;ethyl 4-pyrazol-1-ylbenzoate;4-pyrazol-1-ylbenzohydrazide
PubChem CID157086437
Molecular FormulaC22H26N8O4
Molecular Weight466.50 g/mol
Exact Mass466.21
IUPAC NameN-aminohydroxylamine;ethyl 4-pyrazol-1-ylbenzoate;4-pyrazol-1-ylbenzohydrazide
SMILESCCOC(=O)c1ccc(-n2cccn2)cc1.NNC(=O)c1ccc(-n2cccn2)cc1.NNO
InChIInChI=1S/C12H12N2O2.C10H10N4O.H4N2O/c1-2-16-12(15)10-4-6-11(7-5-10)14-9-3-8-13-14;11-13-10(15)8-2-4-9(5-3-8)14-7-1-6-12-14;1-2-3/h3-9H,2H2,1H3;1-7H,11H2,(H,13,15);2-3H,1H2
InChIKeyAEDIFTHNRYKXJX-UHFFFAOYSA-N
XLogP1.36
TPSA175.34 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.50
LogP ≤ 51.36
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-[[methyl-(4-pyrazol-1-ylphenyl)carbamoyl]amino]benzoate
CID 165368602
propan-2-yl 4-[(4-pyrazol-1-ylbenzoyl)amino]benzoate
CID 17497737
[2-[bis(2-methylpropyl)amino]-2-oxoethyl] 4-pyrazol-1-ylbenzoate
CID 55367090
N-(3-hydroxy-2-methylpropyl)-4-pyrazol-1-ylbenzamide
CID 65031869
methyl (2S)-3-hydroxy-2-[(4-pyrazol-1-ylbenzoyl)amino]propanoate
CID 9277876
N-prop-2-ynyl-4-pyrazol-1-ylbenzamide
CID 30601389
N-(2-ethylphenyl)-4-pyrazol-1-ylbenzamide
CID 2992386
ethyl 4-pyrrol-1-ylbenzoate
CID 2736468
N-(1-hydroxypropan-2-yl)-4-pyrazol-1-ylbenzamide
CID 43418766
(4-pyrazol-1-ylphenyl)methyl 4-(4-hydroxyphenyl)benzoate
CID 16571182
(2S)-2-phenyl-3-[(4-pyrazol-1-ylbenzoyl)amino]propanoic acid
CID 97081236
N-[(2R)-1-methoxypropan-2-yl]-4-pyrazol-1-ylbenzamide
CID 94065165

Frequently Asked Questions

What is the IUPAC name of N-aminohydroxylamine;ethyl 4-pyrazol-1-ylbenzoate;4-pyrazol-1-ylbenzohydrazide?
The IUPAC name of N-aminohydroxylamine;ethyl 4-pyrazol-1-ylbenzoate;4-pyrazol-1-ylbenzohydrazide (CID 157086437) is N-aminohydroxylamine;ethyl 4-pyrazol-1-ylbenzoate;4-pyrazol-1-ylbenzohydrazide.
What is the SMILES notation for N-aminohydroxylamine;ethyl 4-pyrazol-1-ylbenzoate;4-pyrazol-1-ylbenzohydrazide?
The canonical SMILES for N-aminohydroxylamine;ethyl 4-pyrazol-1-ylbenzoate;4-pyrazol-1-ylbenzohydrazide is CCOC(=O)c1ccc(-n2cccn2)cc1.NNC(=O)c1ccc(-n2cccn2)cc1.NNO.
What is the InChIKey of N-aminohydroxylamine;ethyl 4-pyrazol-1-ylbenzoate;4-pyrazol-1-ylbenzohydrazide?
The InChIKey is AEDIFTHNRYKXJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O2.C10H10N4O.H4N2O/c1-2-16-12(15)10-4-6-11(7-5-10)14-9-3-8-13-14;11-13-10(15)8-2-4-9(5-3-8)14-7-1-6-12-14;1-2-3/h3-9H,2H2,1H3;1-7H,11H2,(H,13,15);2-3H,1H2.
What are the key properties of N-aminohydroxylamine;ethyl 4-pyrazol-1-ylbenzoate;4-pyrazol-1-ylbenzohydrazide?
N-aminohydroxylamine;ethyl 4-pyrazol-1-ylbenzoate;4-pyrazol-1-ylbenzohydrazide has a molecular weight of 466.50 g/mol, XLogP of 1.36, 5 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-aminohydroxylamine;ethyl 4-pyrazol-1-ylbenzoate;4-pyrazol-1-ylbenzohydrazide is sourced from PubChem (CID 157086437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).