5-[[2-(4-chlorophenyl)-1H-imidazol-5-yl]methyl]-2-(2,3-difluorophenyl)-3H-imidazo[4,5-d]pyridazin-5-ium

C21H14ClF2N6+ — CID 91003059

IUPAC5-[[2-(4-chlorophenyl)-1H-imidazol-5-yl]methyl]-2-(2,3-difluorophenyl)-3H-imidazo[4,5-d]pyridazin-5-ium
SMILESFc1cccc(-c2nc3cn[n+](Cc4cnc(-c5ccc(Cl)cc5)[nH]4)cc3[nH]2)c1F
InChIInChI=1S/C21H13ClF2N6/c22-13-6-4-12(5-7-13)20-25-8-14(27-20)10-30-11-18-17(9-26-30)28-21(29-18)15-2-1-3-16(23)19(15)24/h1-9,11H,10H2,(H,25,27)/p+1
InChIKeyZWRRVJUDGUUPSP-UHFFFAOYSA-O
MW423.83 g/mol
LogP4.28
Rot. Bonds4

About 5-[[2-(4-chlorophenyl)-1H-imidazol-5-yl]methyl]-2-(2,3-difluorophenyl)-3H-imidazo[4,5-d]pyridazin-5-ium

5-[[2-(4-chlorophenyl)-1H-imidazol-5-yl]methyl]-2-(2,3-difluorophenyl)-3H-imidazo[4,5-d]pyridazin-5-ium (PubChem CID 91003059) has the molecular formula C21H14ClF2N6+ and a molecular weight of 423.83 g/mol. Its IUPAC name is 5-[[2-(4-chlorophenyl)-1H-imidazol-5-yl]methyl]-2-(2,3-difluorophenyl)-3H-imidazo[4,5-d]pyridazin-5-ium.

Molecular Properties

Compound Name5-[[2-(4-chlorophenyl)-1H-imidazol-5-yl]methyl]-2-(2,3-difluorophenyl)-3H-imidazo[4,5-d]pyridazin-5-ium
PubChem CID91003059
Molecular FormulaC21H14ClF2N6+
Molecular Weight423.83 g/mol
Exact Mass423.09
IUPAC Name5-[[2-(4-chlorophenyl)-1H-imidazol-5-yl]methyl]-2-(2,3-difluorophenyl)-3H-imidazo[4,5-d]pyridazin-5-ium
SMILESFc1cccc(-c2nc3cn[n+](Cc4cnc(-c5ccc(Cl)cc5)[nH]4)cc3[nH]2)c1F
InChIInChI=1S/C21H13ClF2N6/c22-13-6-4-12(5-7-13)20-25-8-14(27-20)10-30-11-18-17(9-26-30)28-21(29-18)15-2-1-3-16(23)19(15)24/h1-9,11H,10H2,(H,25,27)/p+1
InChIKeyZWRRVJUDGUUPSP-UHFFFAOYSA-O
XLogP4.28
TPSA74.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.83
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

3-[[2-(2,3-difluorophenyl)-3H-imidazo[4,5-d]pyridazin-5-ium-5-yl]methyl]-5-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 90815807
2-(2,3-difluorophenyl)-5-[[4-(2-phenylethenyl)phenyl]methyl]-3H-imidazo[4,5-d]pyridazin-5-ium
CID 90950035
5-(4-chlorophenyl)-3-[[2-(2-fluorophenyl)-3H-imidazo[4,5-d]pyridazin-5-ium-5-yl]methyl]-1,2-oxazole
CID 90986850
5-[[4-[4-bromo-3-(trifluoromethyl)phenyl]phenyl]methyl]-2-(2,3-difluorophenyl)-3H-imidazo[4,5-d]pyridazin-5-ium
CID 91394205
5-[[2-(2,3-difluorophenyl)-3H-imidazo[4,5-d]pyridazin-5-ium-5-yl]methyl]-3-[4-pyridin-4-yl-2-(trifluoromethyl)phenyl]-1,2-oxazole
CID 90732359
5-[[2-(2,3-difluorophenyl)-3H-imidazo[4,5-d]pyridazin-5-ium-5-yl]methyl]-3-[4-(imidazol-1-ylmethyl)phenyl]-1,2-oxazole
CID 91423670
2-(4-chlorophenyl)-5-[[2-(2,3-difluorophenyl)-3H-imidazo[4,5-c]pyridin-5-ium-5-yl]methyl]-1,3,4-oxadiazole
CID 90695641
2-(2,3-difluorophenyl)-5-[[6-[4-pyridin-3-yl-2-(trifluoromethyl)phenyl]pyridazin-3-yl]methyl]-3H-imidazo[4,5-d]pyridazin-5-ium
CID 91192031
5-[[2-(2,3-difluorophenyl)-3H-imidazo[4,5-d]pyridazin-5-ium-5-yl]methyl]-3-[4-propoxy-2-(trifluoromethyl)phenyl]-1,2-oxazole
CID 86576032
3-(4-chloro-3-fluorophenyl)-5-[[2-(2,3-difluorophenyl)-3H-imidazo[4,5-c]pyridin-5-ium-5-yl]methyl]-1,2-oxazole
CID 90843169
2-(4-chlorophenyl)-5-ethyl-1H-imidazole
CID 90782156
5-chloro-2-[[2-(2,3-difluorophenyl)-3H-imidazo[4,5-c]pyridin-5-ium-5-yl]methyl]-1,3-benzoxazole
CID 91005759

Frequently Asked Questions

What is the IUPAC name of 5-[[2-(4-chlorophenyl)-1H-imidazol-5-yl]methyl]-2-(2,3-difluorophenyl)-3H-imidazo[4,5-d]pyridazin-5-ium?
The IUPAC name of 5-[[2-(4-chlorophenyl)-1H-imidazol-5-yl]methyl]-2-(2,3-difluorophenyl)-3H-imidazo[4,5-d]pyridazin-5-ium (CID 91003059) is 5-[[2-(4-chlorophenyl)-1H-imidazol-5-yl]methyl]-2-(2,3-difluorophenyl)-3H-imidazo[4,5-d]pyridazin-5-ium.
What is the SMILES notation for 5-[[2-(4-chlorophenyl)-1H-imidazol-5-yl]methyl]-2-(2,3-difluorophenyl)-3H-imidazo[4,5-d]pyridazin-5-ium?
The canonical SMILES for 5-[[2-(4-chlorophenyl)-1H-imidazol-5-yl]methyl]-2-(2,3-difluorophenyl)-3H-imidazo[4,5-d]pyridazin-5-ium is Fc1cccc(-c2nc3cn[n+](Cc4cnc(-c5ccc(Cl)cc5)[nH]4)cc3[nH]2)c1F.
What is the InChIKey of 5-[[2-(4-chlorophenyl)-1H-imidazol-5-yl]methyl]-2-(2,3-difluorophenyl)-3H-imidazo[4,5-d]pyridazin-5-ium?
The InChIKey is ZWRRVJUDGUUPSP-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H13ClF2N6/c22-13-6-4-12(5-7-13)20-25-8-14(27-20)10-30-11-18-17(9-26-30)28-21(29-18)15-2-1-3-16(23)19(15)24/h1-9,11H,10H2,(H,25,27)/p+1.
What are the key properties of 5-[[2-(4-chlorophenyl)-1H-imidazol-5-yl]methyl]-2-(2,3-difluorophenyl)-3H-imidazo[4,5-d]pyridazin-5-ium?
5-[[2-(4-chlorophenyl)-1H-imidazol-5-yl]methyl]-2-(2,3-difluorophenyl)-3H-imidazo[4,5-d]pyridazin-5-ium has a molecular weight of 423.83 g/mol, XLogP of 4.28, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-(4-chlorophenyl)-1H-imidazol-5-yl]methyl]-2-(2,3-difluorophenyl)-3H-imidazo[4,5-d]pyridazin-5-ium is sourced from PubChem (CID 91003059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).