4-[[3-[1-(4-fluorophenyl)pyrazol-4-yl]-8H-imidazo[1,2-b]pyridazin-4-ium-6-yl]methyl]cyclohexan-1-amine

C22H24FN6+ — CID 86576769

IUPAC4-[[3-[1-(4-fluorophenyl)pyrazol-4-yl]-8H-imidazo[1,2-b]pyridazin-4-ium-6-yl]methyl]cyclohexan-1-amine
SMILESNC1CCC(CC2=CCC3=NC=C(c4cnn(-c5ccc(F)cc5)c4)[N+]3=N2)CC1
InChIInChI=1S/C22H24FN6/c23-17-3-8-20(9-4-17)28-14-16(12-26-28)21-13-25-22-10-7-19(27-29(21)22)11-15-1-5-18(24)6-2-15/h3-4,7-9,12-15,18H,1-2,5-6,10-11,24H2/q+1
InChIKeyKJXUJUFNLDGBRG-UHFFFAOYSA-N
MW391.47 g/mol
LogP4.38
Rot. Bonds4

About 4-[[3-[1-(4-fluorophenyl)pyrazol-4-yl]-8H-imidazo[1,2-b]pyridazin-4-ium-6-yl]methyl]cyclohexan-1-amine

4-[[3-[1-(4-fluorophenyl)pyrazol-4-yl]-8H-imidazo[1,2-b]pyridazin-4-ium-6-yl]methyl]cyclohexan-1-amine (PubChem CID 86576769) has the molecular formula C22H24FN6+ and a molecular weight of 391.47 g/mol. Its IUPAC name is 4-[[3-[1-(4-fluorophenyl)pyrazol-4-yl]-8H-imidazo[1,2-b]pyridazin-4-ium-6-yl]methyl]cyclohexan-1-amine.

Molecular Properties

Compound Name4-[[3-[1-(4-fluorophenyl)pyrazol-4-yl]-8H-imidazo[1,2-b]pyridazin-4-ium-6-yl]methyl]cyclohexan-1-amine
PubChem CID86576769
Molecular FormulaC22H24FN6+
Molecular Weight391.47 g/mol
Exact Mass391.20
IUPAC Name4-[[3-[1-(4-fluorophenyl)pyrazol-4-yl]-8H-imidazo[1,2-b]pyridazin-4-ium-6-yl]methyl]cyclohexan-1-amine
SMILESNC1CCC(CC2=CCC3=NC=C(c4cnn(-c5ccc(F)cc5)c4)[N+]3=N2)CC1
InChIInChI=1S/C22H24FN6/c23-17-3-8-20(9-4-17)28-14-16(12-26-28)21-13-25-22-10-7-19(27-29(21)22)11-15-1-5-18(24)6-2-15/h3-4,7-9,12-15,18H,1-2,5-6,10-11,24H2/q+1
InChIKeyKJXUJUFNLDGBRG-UHFFFAOYSA-N
XLogP4.38
TPSA71.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.47
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-[1-(4-fluorophenyl)pyrazol-4-yl]-8H-imidazo[1,2-b]pyridazin-4-ium-6-yl]methyl]cyclohexan-1-amine?
The IUPAC name of 4-[[3-[1-(4-fluorophenyl)pyrazol-4-yl]-8H-imidazo[1,2-b]pyridazin-4-ium-6-yl]methyl]cyclohexan-1-amine (CID 86576769) is 4-[[3-[1-(4-fluorophenyl)pyrazol-4-yl]-8H-imidazo[1,2-b]pyridazin-4-ium-6-yl]methyl]cyclohexan-1-amine.
What is the SMILES notation for 4-[[3-[1-(4-fluorophenyl)pyrazol-4-yl]-8H-imidazo[1,2-b]pyridazin-4-ium-6-yl]methyl]cyclohexan-1-amine?
The canonical SMILES for 4-[[3-[1-(4-fluorophenyl)pyrazol-4-yl]-8H-imidazo[1,2-b]pyridazin-4-ium-6-yl]methyl]cyclohexan-1-amine is NC1CCC(CC2=CCC3=NC=C(c4cnn(-c5ccc(F)cc5)c4)[N+]3=N2)CC1.
What is the InChIKey of 4-[[3-[1-(4-fluorophenyl)pyrazol-4-yl]-8H-imidazo[1,2-b]pyridazin-4-ium-6-yl]methyl]cyclohexan-1-amine?
The InChIKey is KJXUJUFNLDGBRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FN6/c23-17-3-8-20(9-4-17)28-14-16(12-26-28)21-13-25-22-10-7-19(27-29(21)22)11-15-1-5-18(24)6-2-15/h3-4,7-9,12-15,18H,1-2,5-6,10-11,24H2/q+1.
What are the key properties of 4-[[3-[1-(4-fluorophenyl)pyrazol-4-yl]-8H-imidazo[1,2-b]pyridazin-4-ium-6-yl]methyl]cyclohexan-1-amine?
4-[[3-[1-(4-fluorophenyl)pyrazol-4-yl]-8H-imidazo[1,2-b]pyridazin-4-ium-6-yl]methyl]cyclohexan-1-amine has a molecular weight of 391.47 g/mol, XLogP of 4.38, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[1-(4-fluorophenyl)pyrazol-4-yl]-8H-imidazo[1,2-b]pyridazin-4-ium-6-yl]methyl]cyclohexan-1-amine is sourced from PubChem (CID 86576769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).