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

C21H20N8O2 — CID 135406161

IUPAC5-methyl-4-[[4-[[4-[(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)diazenyl]phenyl]methyl]phenyl]diazenyl]-1,2-dihydropyrazol-3-one
SMILESCc1[nH][nH]c(=O)c1/N=N/c1ccc(Cc2ccc(/N=N/c3c(C)[nH][nH]c3=O)cc2)cc1
InChIInChI=1S/C21H20N8O2/c1-12-18(20(30)28-22-12)26-24-16-7-3-14(4-8-16)11-15-5-9-17(10-6-15)25-27-19-13(2)23-29-21(19)31/h3-10H,11H2,1-2H3,(H2,22,28,30)(H2,23,29,31)/b26-24+,27-25+
InChIKeyNMTWRVNKZBYJIV-OWUYFMIJSA-N
MW416.45 g/mol
LogP4.76
Rot. Bonds6

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

5-methyl-4-[[4-[[4-[(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)diazenyl]phenyl]methyl]phenyl]diazenyl]-1,2-dihydropyrazol-3-one (PubChem CID 135406161) has the molecular formula C21H20N8O2 and a molecular weight of 416.45 g/mol. Its IUPAC name is 5-methyl-4-[[4-[[4-[(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)diazenyl]phenyl]methyl]phenyl]diazenyl]-1,2-dihydropyrazol-3-one.

Molecular Properties

Compound Name5-methyl-4-[[4-[[4-[(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)diazenyl]phenyl]methyl]phenyl]diazenyl]-1,2-dihydropyrazol-3-one
PubChem CID135406161
Molecular FormulaC21H20N8O2
Molecular Weight416.45 g/mol
Exact Mass416.17
IUPAC Name5-methyl-4-[[4-[[4-[(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)diazenyl]phenyl]methyl]phenyl]diazenyl]-1,2-dihydropyrazol-3-one
SMILESCc1[nH][nH]c(=O)c1/N=N/c1ccc(Cc2ccc(/N=N/c3c(C)[nH][nH]c3=O)cc2)cc1
InChIInChI=1S/C21H20N8O2/c1-12-18(20(30)28-22-12)26-24-16-7-3-14(4-8-16)11-15-5-9-17(10-6-15)25-27-19-13(2)23-29-21(19)31/h3-10H,11H2,1-2H3,(H2,22,28,30)(H2,23,29,31)/b26-24+,27-25+
InChIKeyNMTWRVNKZBYJIV-OWUYFMIJSA-N
XLogP4.76
TPSA146.74 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.45
LogP ≤ 54.76
H-Bond Donors ≤ 54
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 5-methyl-4-[[4-[[4-[(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)diazenyl]phenyl]methyl]phenyl]diazenyl]-1,2-dihydropyrazol-3-one?
The IUPAC name of 5-methyl-4-[[4-[[4-[(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)diazenyl]phenyl]methyl]phenyl]diazenyl]-1,2-dihydropyrazol-3-one (CID 135406161) is 5-methyl-4-[[4-[[4-[(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)diazenyl]phenyl]methyl]phenyl]diazenyl]-1,2-dihydropyrazol-3-one.
What is the SMILES notation for 5-methyl-4-[[4-[[4-[(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)diazenyl]phenyl]methyl]phenyl]diazenyl]-1,2-dihydropyrazol-3-one?
The canonical SMILES for 5-methyl-4-[[4-[[4-[(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)diazenyl]phenyl]methyl]phenyl]diazenyl]-1,2-dihydropyrazol-3-one is Cc1[nH][nH]c(=O)c1/N=N/c1ccc(Cc2ccc(/N=N/c3c(C)[nH][nH]c3=O)cc2)cc1.
What is the InChIKey of 5-methyl-4-[[4-[[4-[(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)diazenyl]phenyl]methyl]phenyl]diazenyl]-1,2-dihydropyrazol-3-one?
The InChIKey is NMTWRVNKZBYJIV-OWUYFMIJSA-N. The full InChI is InChI=1S/C21H20N8O2/c1-12-18(20(30)28-22-12)26-24-16-7-3-14(4-8-16)11-15-5-9-17(10-6-15)25-27-19-13(2)23-29-21(19)31/h3-10H,11H2,1-2H3,(H2,22,28,30)(H2,23,29,31)/b26-24+,27-25+.
What are the key properties of 5-methyl-4-[[4-[[4-[(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)diazenyl]phenyl]methyl]phenyl]diazenyl]-1,2-dihydropyrazol-3-one?
5-methyl-4-[[4-[[4-[(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)diazenyl]phenyl]methyl]phenyl]diazenyl]-1,2-dihydropyrazol-3-one has a molecular weight of 416.45 g/mol, XLogP of 4.76, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-4-[[4-[[4-[(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)diazenyl]phenyl]methyl]phenyl]diazenyl]-1,2-dihydropyrazol-3-one is sourced from PubChem (CID 135406161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).