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

C10H9N5O3 — CID 5113368

IUPAC5-methyl-4-[(4-nitrophenyl)diazenyl]-1,2-dihydropyrazol-3-one
SMILESCc1[nH][nH]c(=O)c1/N=N/c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C10H9N5O3/c1-6-9(10(16)14-11-6)13-12-7-2-4-8(5-3-7)15(17)18/h2-5H,1H3,(H2,11,14,16)/b13-12+
InChIKeyMBJVOXNNRXUMKI-OUKQBFOZSA-N
MW247.21 g/mol
LogP2.34
Rot. Bonds3

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

5-methyl-4-[(4-nitrophenyl)diazenyl]-1,2-dihydropyrazol-3-one (PubChem CID 5113368) has the molecular formula C10H9N5O3 and a molecular weight of 247.21 g/mol. Its IUPAC name is 5-methyl-4-[(4-nitrophenyl)diazenyl]-1,2-dihydropyrazol-3-one.

Molecular Properties

Compound Name5-methyl-4-[(4-nitrophenyl)diazenyl]-1,2-dihydropyrazol-3-one
PubChem CID5113368
Molecular FormulaC10H9N5O3
Molecular Weight247.21 g/mol
Exact Mass247.07
IUPAC Name5-methyl-4-[(4-nitrophenyl)diazenyl]-1,2-dihydropyrazol-3-one
SMILESCc1[nH][nH]c(=O)c1/N=N/c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C10H9N5O3/c1-6-9(10(16)14-11-6)13-12-7-2-4-8(5-3-7)15(17)18/h2-5H,1H3,(H2,11,14,16)/b13-12+
InChIKeyMBJVOXNNRXUMKI-OUKQBFOZSA-N
XLogP2.34
TPSA116.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.21
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 5-methyl-4-[(4-nitrophenyl)diazenyl]-1,2-dihydropyrazol-3-one?
The IUPAC name of 5-methyl-4-[(4-nitrophenyl)diazenyl]-1,2-dihydropyrazol-3-one (CID 5113368) is 5-methyl-4-[(4-nitrophenyl)diazenyl]-1,2-dihydropyrazol-3-one.
What is the SMILES notation for 5-methyl-4-[(4-nitrophenyl)diazenyl]-1,2-dihydropyrazol-3-one?
The canonical SMILES for 5-methyl-4-[(4-nitrophenyl)diazenyl]-1,2-dihydropyrazol-3-one is Cc1[nH][nH]c(=O)c1/N=N/c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 5-methyl-4-[(4-nitrophenyl)diazenyl]-1,2-dihydropyrazol-3-one?
The InChIKey is MBJVOXNNRXUMKI-OUKQBFOZSA-N. The full InChI is InChI=1S/C10H9N5O3/c1-6-9(10(16)14-11-6)13-12-7-2-4-8(5-3-7)15(17)18/h2-5H,1H3,(H2,11,14,16)/b13-12+.
What are the key properties of 5-methyl-4-[(4-nitrophenyl)diazenyl]-1,2-dihydropyrazol-3-one?
5-methyl-4-[(4-nitrophenyl)diazenyl]-1,2-dihydropyrazol-3-one has a molecular weight of 247.21 g/mol, XLogP of 2.34, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-4-[(4-nitrophenyl)diazenyl]-1,2-dihydropyrazol-3-one is sourced from PubChem (CID 5113368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).