4-[(2-hydroxy-4-nitrophenyl)diazenyl]-5-methyl-1,2-dihydropyrazol-3-one

C10H9N5O4 — CID 135850407

IUPAC4-[(2-hydroxy-4-nitrophenyl)diazenyl]-5-methyl-1,2-dihydropyrazol-3-one
SMILESCc1[nH][nH]c(=O)c1/N=N/c1ccc([N+](=O)[O-])cc1O
InChIInChI=1S/C10H9N5O4/c1-5-9(10(17)14-11-5)13-12-7-3-2-6(15(18)19)4-8(7)16/h2-4,16H,1H3,(H2,11,14,17)/b13-12+
InChIKeyUBHXEBULYUUOHN-OUKQBFOZSA-N
MW263.21 g/mol
LogP2.04
Rot. Bonds3

About 4-[(2-hydroxy-4-nitrophenyl)diazenyl]-5-methyl-1,2-dihydropyrazol-3-one

4-[(2-hydroxy-4-nitrophenyl)diazenyl]-5-methyl-1,2-dihydropyrazol-3-one (PubChem CID 135850407) has the molecular formula C10H9N5O4 and a molecular weight of 263.21 g/mol. Its IUPAC name is 4-[(2-hydroxy-4-nitrophenyl)diazenyl]-5-methyl-1,2-dihydropyrazol-3-one.

Molecular Properties

Compound Name4-[(2-hydroxy-4-nitrophenyl)diazenyl]-5-methyl-1,2-dihydropyrazol-3-one
PubChem CID135850407
Molecular FormulaC10H9N5O4
Molecular Weight263.21 g/mol
Exact Mass263.07
IUPAC Name4-[(2-hydroxy-4-nitrophenyl)diazenyl]-5-methyl-1,2-dihydropyrazol-3-one
SMILESCc1[nH][nH]c(=O)c1/N=N/c1ccc([N+](=O)[O-])cc1O
InChIInChI=1S/C10H9N5O4/c1-5-9(10(17)14-11-5)13-12-7-3-2-6(15(18)19)4-8(7)16/h2-4,16H,1H3,(H2,11,14,17)/b13-12+
InChIKeyUBHXEBULYUUOHN-OUKQBFOZSA-N
XLogP2.04
TPSA136.74 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.21
LogP ≤ 52.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of 4-[(2-hydroxy-4-nitrophenyl)diazenyl]-5-methyl-1,2-dihydropyrazol-3-one?
The IUPAC name of 4-[(2-hydroxy-4-nitrophenyl)diazenyl]-5-methyl-1,2-dihydropyrazol-3-one (CID 135850407) is 4-[(2-hydroxy-4-nitrophenyl)diazenyl]-5-methyl-1,2-dihydropyrazol-3-one.
What is the SMILES notation for 4-[(2-hydroxy-4-nitrophenyl)diazenyl]-5-methyl-1,2-dihydropyrazol-3-one?
The canonical SMILES for 4-[(2-hydroxy-4-nitrophenyl)diazenyl]-5-methyl-1,2-dihydropyrazol-3-one is Cc1[nH][nH]c(=O)c1/N=N/c1ccc([N+](=O)[O-])cc1O.
What is the InChIKey of 4-[(2-hydroxy-4-nitrophenyl)diazenyl]-5-methyl-1,2-dihydropyrazol-3-one?
The InChIKey is UBHXEBULYUUOHN-OUKQBFOZSA-N. The full InChI is InChI=1S/C10H9N5O4/c1-5-9(10(17)14-11-5)13-12-7-3-2-6(15(18)19)4-8(7)16/h2-4,16H,1H3,(H2,11,14,17)/b13-12+.
What are the key properties of 4-[(2-hydroxy-4-nitrophenyl)diazenyl]-5-methyl-1,2-dihydropyrazol-3-one?
4-[(2-hydroxy-4-nitrophenyl)diazenyl]-5-methyl-1,2-dihydropyrazol-3-one has a molecular weight of 263.21 g/mol, XLogP of 2.04, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-hydroxy-4-nitrophenyl)diazenyl]-5-methyl-1,2-dihydropyrazol-3-one is sourced from PubChem (CID 135850407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).