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

C16H12N6O2 — CID 135976588

IUPAC4-[[3-(4-methoxy-3-pyridinyl)-5-oxo-1,2-dihydropyrazol-4-yl]diazenyl]benzonitrile
SMILESCOc1ccncc1-c1[nH][nH]c(=O)c1/N=N/c1ccc(C#N)cc1
InChIInChI=1S/C16H12N6O2/c1-24-13-6-7-18-9-12(13)14-15(16(23)22-20-14)21-19-11-4-2-10(8-17)3-5-11/h2-7,9H,1H3,(H2,20,22,23)/b21-19+
InChIKeySDVUEWMSJNYZFB-XUTLUUPISA-N
MW320.31 g/mol
LogP3.06
Rot. Bonds4

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

4-[[3-(4-methoxy-3-pyridinyl)-5-oxo-1,2-dihydropyrazol-4-yl]diazenyl]benzonitrile (PubChem CID 135976588) has the molecular formula C16H12N6O2 and a molecular weight of 320.31 g/mol. Its IUPAC name is 4-[[3-(4-methoxy-3-pyridinyl)-5-oxo-1,2-dihydropyrazol-4-yl]diazenyl]benzonitrile.

Molecular Properties

Compound Name4-[[3-(4-methoxy-3-pyridinyl)-5-oxo-1,2-dihydropyrazol-4-yl]diazenyl]benzonitrile
PubChem CID135976588
Molecular FormulaC16H12N6O2
Molecular Weight320.31 g/mol
Exact Mass320.10
IUPAC Name4-[[3-(4-methoxy-3-pyridinyl)-5-oxo-1,2-dihydropyrazol-4-yl]diazenyl]benzonitrile
SMILESCOc1ccncc1-c1[nH][nH]c(=O)c1/N=N/c1ccc(C#N)cc1
InChIInChI=1S/C16H12N6O2/c1-24-13-6-7-18-9-12(13)14-15(16(23)22-20-14)21-19-11-4-2-10(8-17)3-5-11/h2-7,9H,1H3,(H2,20,22,23)/b21-19+
InChIKeySDVUEWMSJNYZFB-XUTLUUPISA-N
XLogP3.06
TPSA119.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.31
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 4-[[3-(4-methoxy-3-pyridinyl)-5-oxo-1,2-dihydropyrazol-4-yl]diazenyl]benzonitrile?
The IUPAC name of 4-[[3-(4-methoxy-3-pyridinyl)-5-oxo-1,2-dihydropyrazol-4-yl]diazenyl]benzonitrile (CID 135976588) is 4-[[3-(4-methoxy-3-pyridinyl)-5-oxo-1,2-dihydropyrazol-4-yl]diazenyl]benzonitrile.
What is the SMILES notation for 4-[[3-(4-methoxy-3-pyridinyl)-5-oxo-1,2-dihydropyrazol-4-yl]diazenyl]benzonitrile?
The canonical SMILES for 4-[[3-(4-methoxy-3-pyridinyl)-5-oxo-1,2-dihydropyrazol-4-yl]diazenyl]benzonitrile is COc1ccncc1-c1[nH][nH]c(=O)c1/N=N/c1ccc(C#N)cc1.
What is the InChIKey of 4-[[3-(4-methoxy-3-pyridinyl)-5-oxo-1,2-dihydropyrazol-4-yl]diazenyl]benzonitrile?
The InChIKey is SDVUEWMSJNYZFB-XUTLUUPISA-N. The full InChI is InChI=1S/C16H12N6O2/c1-24-13-6-7-18-9-12(13)14-15(16(23)22-20-14)21-19-11-4-2-10(8-17)3-5-11/h2-7,9H,1H3,(H2,20,22,23)/b21-19+.
What are the key properties of 4-[[3-(4-methoxy-3-pyridinyl)-5-oxo-1,2-dihydropyrazol-4-yl]diazenyl]benzonitrile?
4-[[3-(4-methoxy-3-pyridinyl)-5-oxo-1,2-dihydropyrazol-4-yl]diazenyl]benzonitrile has a molecular weight of 320.31 g/mol, XLogP of 3.06, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(4-methoxy-3-pyridinyl)-5-oxo-1,2-dihydropyrazol-4-yl]diazenyl]benzonitrile is sourced from PubChem (CID 135976588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).