N'-diazenyl-2-fluoro-4-(2-methylpropyl)-6-[4-(pyridazin-3-ylmethyl)piperazin-1-yl]benzenecarboximidamide

C20H27FN8 — CID 167443480

IUPACN'-diazenyl-2-fluoro-4-(2-methylpropyl)-6-[4-(pyridazin-3-ylmethyl)piperazin-1-yl]benzenecarboximidamide
SMILES[H]/N=N/N=C(N)c1c(F)cc(CC(C)C)cc1N1CCN(Cc2cccnn2)CC1
InChIInChI=1S/C20H27FN8/c1-14(2)10-15-11-17(21)19(20(22)26-27-23)18(12-15)29-8-6-28(7-9-29)13-16-4-3-5-24-25-16/h3-5,11-12,14H,6-10,13H2,1-2H3,(H3,22,23,26)
InChIKeyPPYXYTSNWDACCB-UHFFFAOYSA-N
MW398.49 g/mol
LogP2.79
Rot. Bonds7

About N'-diazenyl-2-fluoro-4-(2-methylpropyl)-6-[4-(pyridazin-3-ylmethyl)piperazin-1-yl]benzenecarboximidamide

N'-diazenyl-2-fluoro-4-(2-methylpropyl)-6-[4-(pyridazin-3-ylmethyl)piperazin-1-yl]benzenecarboximidamide (PubChem CID 167443480) has the molecular formula C20H27FN8 and a molecular weight of 398.49 g/mol. Its IUPAC name is N'-diazenyl-2-fluoro-4-(2-methylpropyl)-6-[4-(pyridazin-3-ylmethyl)piperazin-1-yl]benzenecarboximidamide.

Molecular Properties

Compound NameN'-diazenyl-2-fluoro-4-(2-methylpropyl)-6-[4-(pyridazin-3-ylmethyl)piperazin-1-yl]benzenecarboximidamide
PubChem CID167443480
Molecular FormulaC20H27FN8
Molecular Weight398.49 g/mol
Exact Mass398.23
IUPAC NameN'-diazenyl-2-fluoro-4-(2-methylpropyl)-6-[4-(pyridazin-3-ylmethyl)piperazin-1-yl]benzenecarboximidamide
SMILES[H]/N=N/N=C(N)c1c(F)cc(CC(C)C)cc1N1CCN(Cc2cccnn2)CC1
InChIInChI=1S/C20H27FN8/c1-14(2)10-15-11-17(21)19(20(22)26-27-23)18(12-15)29-8-6-28(7-9-29)13-16-4-3-5-24-25-16/h3-5,11-12,14H,6-10,13H2,1-2H3,(H3,22,23,26)
InChIKeyPPYXYTSNWDACCB-UHFFFAOYSA-N
XLogP2.79
TPSA106.85 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.49
LogP ≤ 52.79
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'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[[4-[2-fluoro-3-isobutyl-6-(2H-tetrazol-5-yl)phen-yl]piperazin-1-yl]-methyl]pyridazine
CID 167443587
3-[[4-[3-fluoro-5-isobutyl-2-(2H-tetrazol-5-yl)phen-yl]-2,5-dimethyl-piperazin-1-yl]-methyl]pyridazine
CID 167443627
3-[[(2S)-4-[2-fluoro-3-isobutyl-6-(2H-tetrazol-5-yl)phen-yl]-2-methyl-piperazin-1-yl]meth-yl]pyridazine
CID 167443643
(R)-3-((4-(3-Fluoro-5-isobutyl-2-(1H-tetrazol-5-yl)phenyl)-2-methylpiperazin-1-yl)methyl)pyridazine
CID 167443760
2-[3-fluoro-5-isobutyl-2-(2H-tetrazol-5-yl)phen-yl]-5-(pyridazin-3-ylmethyl)-2,5-di-azabicyclo[2.2.1]-heptane
CID 169609464
AT2R-IN-1
CID 171378328
TT84DH7R7X
CID 171779930
3-[[4-[3-fluoro-5-isobutyl-2-(2H-tetrazol-5-yl)phen-yl]-2,2-dimethyl-piperazin-1-yl]-methyl]pyridazine
CID 171779938
3-[[4-[3-fluoro-5-isobutyl-2-(2H-tetrazol-5-yl)phen-yl]-2-isopropyl-piperazin-1-yl]-methyl]pyridazine
CID 171780020
1-[3-fluoro-5-isobutyl-2-(2H-tetrazol-5-yl)phen-yl]-4-(pyridazin-3-ylmethyl)-1,4-diazepane
CID 171780054
3-[[3-ethyl-4-[3-fluoro-5-isobutyl-2-(2H-tetrazol-5-yl)-phenyl]piperazin-1-yl]methyl]pyrid-azine
CID 171780064
3-[[2-ethyl-4-[3-fluoro-5-isobutyl-2-(2H-tetrazol-5-yl)-phenyl]piperazin-1-yl]methyl]pyrid-azine
CID 171780079

Frequently Asked Questions

What is the IUPAC name of N'-diazenyl-2-fluoro-4-(2-methylpropyl)-6-[4-(pyridazin-3-ylmethyl)piperazin-1-yl]benzenecarboximidamide?
The IUPAC name of N'-diazenyl-2-fluoro-4-(2-methylpropyl)-6-[4-(pyridazin-3-ylmethyl)piperazin-1-yl]benzenecarboximidamide (CID 167443480) is N'-diazenyl-2-fluoro-4-(2-methylpropyl)-6-[4-(pyridazin-3-ylmethyl)piperazin-1-yl]benzenecarboximidamide.
What is the SMILES notation for N'-diazenyl-2-fluoro-4-(2-methylpropyl)-6-[4-(pyridazin-3-ylmethyl)piperazin-1-yl]benzenecarboximidamide?
The canonical SMILES for N'-diazenyl-2-fluoro-4-(2-methylpropyl)-6-[4-(pyridazin-3-ylmethyl)piperazin-1-yl]benzenecarboximidamide is [H]/N=N/N=C(N)c1c(F)cc(CC(C)C)cc1N1CCN(Cc2cccnn2)CC1.
What is the InChIKey of N'-diazenyl-2-fluoro-4-(2-methylpropyl)-6-[4-(pyridazin-3-ylmethyl)piperazin-1-yl]benzenecarboximidamide?
The InChIKey is PPYXYTSNWDACCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27FN8/c1-14(2)10-15-11-17(21)19(20(22)26-27-23)18(12-15)29-8-6-28(7-9-29)13-16-4-3-5-24-25-16/h3-5,11-12,14H,6-10,13H2,1-2H3,(H3,22,23,26).
What are the key properties of N'-diazenyl-2-fluoro-4-(2-methylpropyl)-6-[4-(pyridazin-3-ylmethyl)piperazin-1-yl]benzenecarboximidamide?
N'-diazenyl-2-fluoro-4-(2-methylpropyl)-6-[4-(pyridazin-3-ylmethyl)piperazin-1-yl]benzenecarboximidamide has a molecular weight of 398.49 g/mol, XLogP of 2.79, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-diazenyl-2-fluoro-4-(2-methylpropyl)-6-[4-(pyridazin-3-ylmethyl)piperazin-1-yl]benzenecarboximidamide is sourced from PubChem (CID 167443480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).