4-[(2-hydroxy-4-nitrophenyl)diazenyl]-5-methyl-2-phenyl-1H-pyrazol-3-one

C16H13N5O4 — CID 135564568

IUPAC4-[(2-hydroxy-4-nitrophenyl)diazenyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
SMILESCc1[nH]n(-c2ccccc2)c(=O)c1/N=N/c1ccc([N+](=O)[O-])cc1O
InChIInChI=1S/C16H13N5O4/c1-10-15(16(23)20(19-10)11-5-3-2-4-6-11)18-17-13-8-7-12(21(24)25)9-14(13)22/h2-9,19,22H,1H3/b18-17+
InChIKeyRRLOFJDTTLWGSP-ISLYRVAYSA-N
MW339.31 g/mol
LogP3.50
Rot. Bonds4

About 4-[(2-hydroxy-4-nitrophenyl)diazenyl]-5-methyl-2-phenyl-1H-pyrazol-3-one

4-[(2-hydroxy-4-nitrophenyl)diazenyl]-5-methyl-2-phenyl-1H-pyrazol-3-one (PubChem CID 135564568) has the molecular formula C16H13N5O4 and a molecular weight of 339.31 g/mol. Its IUPAC name is 4-[(2-hydroxy-4-nitrophenyl)diazenyl]-5-methyl-2-phenyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name4-[(2-hydroxy-4-nitrophenyl)diazenyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
PubChem CID135564568
Molecular FormulaC16H13N5O4
Molecular Weight339.31 g/mol
Exact Mass339.10
IUPAC Name4-[(2-hydroxy-4-nitrophenyl)diazenyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
SMILESCc1[nH]n(-c2ccccc2)c(=O)c1/N=N/c1ccc([N+](=O)[O-])cc1O
InChIInChI=1S/C16H13N5O4/c1-10-15(16(23)20(19-10)11-5-3-2-4-6-11)18-17-13-8-7-12(21(24)25)9-14(13)22/h2-9,19,22H,1H3/b18-17+
InChIKeyRRLOFJDTTLWGSP-ISLYRVAYSA-N
XLogP3.50
TPSA125.88 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.31
LogP ≤ 53.50
H-Bond Donors ≤ 52
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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

CID 174326
CID 174326
CID 9880342
CID 9880342
CID 3569530
CID 3569530
CID 85924
CID 85924
CID 4374203
CID 4374203
CID 3749260
CID 3749260
CID 135727364
CID 135727364
CID 135850407
CID 135850407
CID 136927810
CID 136927810
CID 155660429
CID 155660429
CID 867187
CID 867187
CID 135941732
CID 135941732

Frequently Asked Questions

What is the IUPAC name of 4-[(2-hydroxy-4-nitrophenyl)diazenyl]-5-methyl-2-phenyl-1H-pyrazol-3-one?
The IUPAC name of 4-[(2-hydroxy-4-nitrophenyl)diazenyl]-5-methyl-2-phenyl-1H-pyrazol-3-one (CID 135564568) is 4-[(2-hydroxy-4-nitrophenyl)diazenyl]-5-methyl-2-phenyl-1H-pyrazol-3-one.
What is the SMILES notation for 4-[(2-hydroxy-4-nitrophenyl)diazenyl]-5-methyl-2-phenyl-1H-pyrazol-3-one?
The canonical SMILES for 4-[(2-hydroxy-4-nitrophenyl)diazenyl]-5-methyl-2-phenyl-1H-pyrazol-3-one is Cc1[nH]n(-c2ccccc2)c(=O)c1/N=N/c1ccc([N+](=O)[O-])cc1O.
What is the InChIKey of 4-[(2-hydroxy-4-nitrophenyl)diazenyl]-5-methyl-2-phenyl-1H-pyrazol-3-one?
The InChIKey is RRLOFJDTTLWGSP-ISLYRVAYSA-N. The full InChI is InChI=1S/C16H13N5O4/c1-10-15(16(23)20(19-10)11-5-3-2-4-6-11)18-17-13-8-7-12(21(24)25)9-14(13)22/h2-9,19,22H,1H3/b18-17+.
What are the key properties of 4-[(2-hydroxy-4-nitrophenyl)diazenyl]-5-methyl-2-phenyl-1H-pyrazol-3-one?
4-[(2-hydroxy-4-nitrophenyl)diazenyl]-5-methyl-2-phenyl-1H-pyrazol-3-one has a molecular weight of 339.31 g/mol, XLogP of 3.50, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-hydroxy-4-nitrophenyl)diazenyl]-5-methyl-2-phenyl-1H-pyrazol-3-one is sourced from PubChem (CID 135564568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).