N-benzyl-4-[(1,5-dimethyl-4-nitropyrazol-3-yl)diazenyl]-N-ethylaniline

C20H22N6O2 — CID 3651651

IUPACN-benzyl-4-[(1,5-dimethyl-4-nitropyrazol-3-yl)diazenyl]-N-ethylaniline
SMILESCCN(Cc1ccccc1)c1ccc(/N=N/c2nn(C)c(C)c2[N+](=O)[O-])cc1
InChIInChI=1S/C20H22N6O2/c1-4-25(14-16-8-6-5-7-9-16)18-12-10-17(11-13-18)21-22-20-19(26(27)28)15(2)24(3)23-20/h5-13H,4,14H2,1-3H3/b22-21+
InChIKeyWDERFMIIJYFHQP-QURGRASLSA-N
MW378.44 g/mol
LogP5.08
Rot. Bonds7

About N-benzyl-4-[(1,5-dimethyl-4-nitropyrazol-3-yl)diazenyl]-N-ethylaniline

N-benzyl-4-[(1,5-dimethyl-4-nitropyrazol-3-yl)diazenyl]-N-ethylaniline (PubChem CID 3651651) has the molecular formula C20H22N6O2 and a molecular weight of 378.44 g/mol. Its IUPAC name is N-benzyl-4-[(1,5-dimethyl-4-nitropyrazol-3-yl)diazenyl]-N-ethylaniline.

Molecular Properties

Compound NameN-benzyl-4-[(1,5-dimethyl-4-nitropyrazol-3-yl)diazenyl]-N-ethylaniline
PubChem CID3651651
Molecular FormulaC20H22N6O2
Molecular Weight378.44 g/mol
Exact Mass378.18
IUPAC NameN-benzyl-4-[(1,5-dimethyl-4-nitropyrazol-3-yl)diazenyl]-N-ethylaniline
SMILESCCN(Cc1ccccc1)c1ccc(/N=N/c2nn(C)c(C)c2[N+](=O)[O-])cc1
InChIInChI=1S/C20H22N6O2/c1-4-25(14-16-8-6-5-7-9-16)18-12-10-17(11-13-18)21-22-20-19(26(27)28)15(2)24(3)23-20/h5-13H,4,14H2,1-3H3/b22-21+
InChIKeyWDERFMIIJYFHQP-QURGRASLSA-N
XLogP5.08
TPSA88.92 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.44
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'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 N-benzyl-4-[(1,5-dimethyl-4-nitropyrazol-3-yl)diazenyl]-N-ethylaniline?
The IUPAC name of N-benzyl-4-[(1,5-dimethyl-4-nitropyrazol-3-yl)diazenyl]-N-ethylaniline (CID 3651651) is N-benzyl-4-[(1,5-dimethyl-4-nitropyrazol-3-yl)diazenyl]-N-ethylaniline.
What is the SMILES notation for N-benzyl-4-[(1,5-dimethyl-4-nitropyrazol-3-yl)diazenyl]-N-ethylaniline?
The canonical SMILES for N-benzyl-4-[(1,5-dimethyl-4-nitropyrazol-3-yl)diazenyl]-N-ethylaniline is CCN(Cc1ccccc1)c1ccc(/N=N/c2nn(C)c(C)c2[N+](=O)[O-])cc1.
What is the InChIKey of N-benzyl-4-[(1,5-dimethyl-4-nitropyrazol-3-yl)diazenyl]-N-ethylaniline?
The InChIKey is WDERFMIIJYFHQP-QURGRASLSA-N. The full InChI is InChI=1S/C20H22N6O2/c1-4-25(14-16-8-6-5-7-9-16)18-12-10-17(11-13-18)21-22-20-19(26(27)28)15(2)24(3)23-20/h5-13H,4,14H2,1-3H3/b22-21+.
What are the key properties of N-benzyl-4-[(1,5-dimethyl-4-nitropyrazol-3-yl)diazenyl]-N-ethylaniline?
N-benzyl-4-[(1,5-dimethyl-4-nitropyrazol-3-yl)diazenyl]-N-ethylaniline has a molecular weight of 378.44 g/mol, XLogP of 5.08, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-[(1,5-dimethyl-4-nitropyrazol-3-yl)diazenyl]-N-ethylaniline is sourced from PubChem (CID 3651651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).