[4-[3-(3,4-dimethoxyphenyl)-1H-pyrazol-5-yl]phenyl]-(4-methylpiperazin-1-yl)diazene

C22H26N6O2 — CID 53473473

IUPAC[4-[3-(3,4-dimethoxyphenyl)-1H-pyrazol-5-yl]phenyl]-(4-methylpiperazin-1-yl)diazene
SMILESCOc1ccc(-c2cc(-c3ccc(/N=N/N4CCN(C)CC4)cc3)[nH]n2)cc1OC
InChIInChI=1S/C22H26N6O2/c1-27-10-12-28(13-11-27)26-23-18-7-4-16(5-8-18)19-15-20(25-24-19)17-6-9-21(29-2)22(14-17)30-3/h4-9,14-15H,10-13H2,1-3H3,(H,24,25)/b26-23+
InChIKeyAPAWXBGJHRPLEO-WNAAXNPUSA-N
MW406.49 g/mol
LogP4.01
Rot. Bonds6

About [4-[3-(3,4-dimethoxyphenyl)-1H-pyrazol-5-yl]phenyl]-(4-methylpiperazin-1-yl)diazene

[4-[3-(3,4-dimethoxyphenyl)-1H-pyrazol-5-yl]phenyl]-(4-methylpiperazin-1-yl)diazene (PubChem CID 53473473) has the molecular formula C22H26N6O2 and a molecular weight of 406.49 g/mol. Its IUPAC name is [4-[3-(3,4-dimethoxyphenyl)-1H-pyrazol-5-yl]phenyl]-(4-methylpiperazin-1-yl)diazene.

Molecular Properties

Compound Name[4-[3-(3,4-dimethoxyphenyl)-1H-pyrazol-5-yl]phenyl]-(4-methylpiperazin-1-yl)diazene
PubChem CID53473473
Molecular FormulaC22H26N6O2
Molecular Weight406.49 g/mol
Exact Mass406.21
IUPAC Name[4-[3-(3,4-dimethoxyphenyl)-1H-pyrazol-5-yl]phenyl]-(4-methylpiperazin-1-yl)diazene
SMILESCOc1ccc(-c2cc(-c3ccc(/N=N/N4CCN(C)CC4)cc3)[nH]n2)cc1OC
InChIInChI=1S/C22H26N6O2/c1-27-10-12-28(13-11-27)26-23-18-7-4-16(5-8-18)19-15-20(25-24-19)17-6-9-21(29-2)22(14-17)30-3/h4-9,14-15H,10-13H2,1-3H3,(H,24,25)/b26-23+
InChIKeyAPAWXBGJHRPLEO-WNAAXNPUSA-N
XLogP4.01
TPSA78.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.49
LogP ≤ 54.01
H-Bond Donors ≤ 51
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-(3,4-dimethoxyphenyl)-1H-pyrazol-5-yl]phenyl]-(4-methylpiperazin-1-yl)diazene?
The IUPAC name of [4-[3-(3,4-dimethoxyphenyl)-1H-pyrazol-5-yl]phenyl]-(4-methylpiperazin-1-yl)diazene (CID 53473473) is [4-[3-(3,4-dimethoxyphenyl)-1H-pyrazol-5-yl]phenyl]-(4-methylpiperazin-1-yl)diazene.
What is the SMILES notation for [4-[3-(3,4-dimethoxyphenyl)-1H-pyrazol-5-yl]phenyl]-(4-methylpiperazin-1-yl)diazene?
The canonical SMILES for [4-[3-(3,4-dimethoxyphenyl)-1H-pyrazol-5-yl]phenyl]-(4-methylpiperazin-1-yl)diazene is COc1ccc(-c2cc(-c3ccc(/N=N/N4CCN(C)CC4)cc3)[nH]n2)cc1OC.
What is the InChIKey of [4-[3-(3,4-dimethoxyphenyl)-1H-pyrazol-5-yl]phenyl]-(4-methylpiperazin-1-yl)diazene?
The InChIKey is APAWXBGJHRPLEO-WNAAXNPUSA-N. The full InChI is InChI=1S/C22H26N6O2/c1-27-10-12-28(13-11-27)26-23-18-7-4-16(5-8-18)19-15-20(25-24-19)17-6-9-21(29-2)22(14-17)30-3/h4-9,14-15H,10-13H2,1-3H3,(H,24,25)/b26-23+.
What are the key properties of [4-[3-(3,4-dimethoxyphenyl)-1H-pyrazol-5-yl]phenyl]-(4-methylpiperazin-1-yl)diazene?
[4-[3-(3,4-dimethoxyphenyl)-1H-pyrazol-5-yl]phenyl]-(4-methylpiperazin-1-yl)diazene has a molecular weight of 406.49 g/mol, XLogP of 4.01, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-(3,4-dimethoxyphenyl)-1H-pyrazol-5-yl]phenyl]-(4-methylpiperazin-1-yl)diazene is sourced from PubChem (CID 53473473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).