4-(2-hydroxyethyliminomethyl)-2-(4-nitrophenyl)-5-phenyl-1H-pyrazol-3-one

C18H16N4O4 — CID 4873257

IUPAC4-(2-hydroxyethyliminomethyl)-2-(4-nitrophenyl)-5-phenyl-1H-pyrazol-3-one
SMILESO=c1c(/C=N/CCO)c(-c2ccccc2)[nH]n1-c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H16N4O4/c23-11-10-19-12-16-17(13-4-2-1-3-5-13)20-21(18(16)24)14-6-8-15(9-7-14)22(25)26/h1-9,12,20,23H,10-11H2/b19-12+
InChIKeyDAXAAZFXBFIREU-XDHOZWIPSA-N
MW352.35 g/mol
LogP2.15
Rot. Bonds6

About 4-(2-hydroxyethyliminomethyl)-2-(4-nitrophenyl)-5-phenyl-1H-pyrazol-3-one

4-(2-hydroxyethyliminomethyl)-2-(4-nitrophenyl)-5-phenyl-1H-pyrazol-3-one (PubChem CID 4873257) has the molecular formula C18H16N4O4 and a molecular weight of 352.35 g/mol. Its IUPAC name is 4-(2-hydroxyethyliminomethyl)-2-(4-nitrophenyl)-5-phenyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name4-(2-hydroxyethyliminomethyl)-2-(4-nitrophenyl)-5-phenyl-1H-pyrazol-3-one
PubChem CID4873257
Molecular FormulaC18H16N4O4
Molecular Weight352.35 g/mol
Exact Mass352.12
IUPAC Name4-(2-hydroxyethyliminomethyl)-2-(4-nitrophenyl)-5-phenyl-1H-pyrazol-3-one
SMILESO=c1c(/C=N/CCO)c(-c2ccccc2)[nH]n1-c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H16N4O4/c23-11-10-19-12-16-17(13-4-2-1-3-5-13)20-21(18(16)24)14-6-8-15(9-7-14)22(25)26/h1-9,12,20,23H,10-11H2/b19-12+
InChIKeyDAXAAZFXBFIREU-XDHOZWIPSA-N
XLogP2.15
TPSA113.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.35
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[(Z)-(4-methylpiperazin-1-yl)iminomethyl]-2-(4-nitrophenyl)-5-phenyl-1H-pyrazol-3-one
CID 136742483
4-[2-(2-nitroanilino)ethyliminomethyl]-2,5-diphenyl-1H-pyrazol-3-one
CID 135675644
5-methyl-2-(4-nitrophenyl)-4-(2-phenylethyliminomethyl)-1H-pyrazol-3-one
CID 3517004
4-[(4-fluorophenyl)methyliminomethyl]-5-(4-methoxyphenyl)-2-(4-nitrophenyl)-1H-pyrazol-3-one
CID 2909760
2-(1,3-benzothiazol-2-yl)-4-(2-hydroxyethyliminomethyl)-5-phenyl-1H-pyrazol-3-one
CID 4646941
2-(4-nitrophenyl)-5-phenyl-4-phenyldiazenyl-1H-pyrazol-3-one
CID 3109396
4-(N-butyl-C-methylcarbonimidoyl)-2-(4-nitrophenyl)-5-phenyl-1H-pyrazol-3-one
CID 135728377
4-(cyclopropyliminomethyl)-5-(4-methoxyphenyl)-2-(4-nitrophenyl)-1H-pyrazol-3-one
CID 2928630
2-[[2-[4-(hydroxymethyl)phenyl]-3-oxo-5-phenyl-1H-pyrazol-4-yl]methylideneamino]benzoic acid
CID 170524827
5-(4-methoxyphenyl)-2-(4-nitrophenyl)-4-[[(2S)-oxolan-2-yl]methyliminomethyl]-1H-pyrazol-3-one
CID 136904836
5-(4-methoxyphenyl)-2-(4-nitrophenyl)-4-(oxolan-2-ylmethyliminomethyl)-1H-pyrazol-3-one
CID 2909836
4-[(2-chlorophenyl)diazenyl]-2-(4-nitrophenyl)-5-phenyl-1H-pyrazol-3-one
CID 3658316

Frequently Asked Questions

What is the IUPAC name of 4-(2-hydroxyethyliminomethyl)-2-(4-nitrophenyl)-5-phenyl-1H-pyrazol-3-one?
The IUPAC name of 4-(2-hydroxyethyliminomethyl)-2-(4-nitrophenyl)-5-phenyl-1H-pyrazol-3-one (CID 4873257) is 4-(2-hydroxyethyliminomethyl)-2-(4-nitrophenyl)-5-phenyl-1H-pyrazol-3-one.
What is the SMILES notation for 4-(2-hydroxyethyliminomethyl)-2-(4-nitrophenyl)-5-phenyl-1H-pyrazol-3-one?
The canonical SMILES for 4-(2-hydroxyethyliminomethyl)-2-(4-nitrophenyl)-5-phenyl-1H-pyrazol-3-one is O=c1c(/C=N/CCO)c(-c2ccccc2)[nH]n1-c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 4-(2-hydroxyethyliminomethyl)-2-(4-nitrophenyl)-5-phenyl-1H-pyrazol-3-one?
The InChIKey is DAXAAZFXBFIREU-XDHOZWIPSA-N. The full InChI is InChI=1S/C18H16N4O4/c23-11-10-19-12-16-17(13-4-2-1-3-5-13)20-21(18(16)24)14-6-8-15(9-7-14)22(25)26/h1-9,12,20,23H,10-11H2/b19-12+.
What are the key properties of 4-(2-hydroxyethyliminomethyl)-2-(4-nitrophenyl)-5-phenyl-1H-pyrazol-3-one?
4-(2-hydroxyethyliminomethyl)-2-(4-nitrophenyl)-5-phenyl-1H-pyrazol-3-one has a molecular weight of 352.35 g/mol, XLogP of 2.15, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-hydroxyethyliminomethyl)-2-(4-nitrophenyl)-5-phenyl-1H-pyrazol-3-one is sourced from PubChem (CID 4873257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).