2-[(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)diazenyl]benzonitrile

C11H9N5O — CID 833026

IUPAC2-[(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)diazenyl]benzonitrile
SMILESCc1[nH][nH]c(=O)c1/N=N/c1ccccc1C#N
InChIInChI=1S/C11H9N5O/c1-7-10(11(17)16-13-7)15-14-9-5-3-2-4-8(9)6-12/h2-5H,1H3,(H2,13,16,17)/b15-14+
InChIKeyHCBZDKLRXHEABD-CCEZHUSRSA-N
MW227.23 g/mol
LogP2.30
Rot. Bonds2

About 2-[(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)diazenyl]benzonitrile

2-[(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)diazenyl]benzonitrile (PubChem CID 833026) has the molecular formula C11H9N5O and a molecular weight of 227.23 g/mol. Its IUPAC name is 2-[(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)diazenyl]benzonitrile.

Molecular Properties

Compound Name2-[(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)diazenyl]benzonitrile
PubChem CID833026
Molecular FormulaC11H9N5O
Molecular Weight227.23 g/mol
Exact Mass227.08
IUPAC Name2-[(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)diazenyl]benzonitrile
SMILESCc1[nH][nH]c(=O)c1/N=N/c1ccccc1C#N
InChIInChI=1S/C11H9N5O/c1-7-10(11(17)16-13-7)15-14-9-5-3-2-4-8(9)6-12/h2-5H,1H3,(H2,13,16,17)/b15-14+
InChIKeyHCBZDKLRXHEABD-CCEZHUSRSA-N
XLogP2.30
TPSA97.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.23
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)diazenyl]benzonitrile?
The IUPAC name of 2-[(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)diazenyl]benzonitrile (CID 833026) is 2-[(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)diazenyl]benzonitrile.
What is the SMILES notation for 2-[(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)diazenyl]benzonitrile?
The canonical SMILES for 2-[(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)diazenyl]benzonitrile is Cc1[nH][nH]c(=O)c1/N=N/c1ccccc1C#N.
What is the InChIKey of 2-[(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)diazenyl]benzonitrile?
The InChIKey is HCBZDKLRXHEABD-CCEZHUSRSA-N. The full InChI is InChI=1S/C11H9N5O/c1-7-10(11(17)16-13-7)15-14-9-5-3-2-4-8(9)6-12/h2-5H,1H3,(H2,13,16,17)/b15-14+.
What are the key properties of 2-[(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)diazenyl]benzonitrile?
2-[(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)diazenyl]benzonitrile has a molecular weight of 227.23 g/mol, XLogP of 2.30, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)diazenyl]benzonitrile is sourced from PubChem (CID 833026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).