3-[2-(2-fluorophenyl)-2-methylpyrazol-2-ium-3-yl]-1-(3-methylphenyl)pyridazin-4-one

C21H18FN4O+ — CID 91168224

IUPAC3-[2-(2-fluorophenyl)-2-methylpyrazol-2-ium-3-yl]-1-(3-methylphenyl)pyridazin-4-one
SMILESCc1cccc(-n2ccc(=O)c(C3=CC=N[N+]3(C)c3ccccc3F)n2)c1
InChIInChI=1S/C21H18FN4O/c1-15-6-5-7-16(14-15)25-13-11-20(27)21(24-25)19-10-12-23-26(19,2)18-9-4-3-8-17(18)22/h3-14H,1-2H3/q+1
InChIKeyDZZUTMOJFPJPLL-UHFFFAOYSA-N
MW361.40 g/mol
LogP3.66
Rot. Bonds3

About 3-[2-(2-fluorophenyl)-2-methylpyrazol-2-ium-3-yl]-1-(3-methylphenyl)pyridazin-4-one

3-[2-(2-fluorophenyl)-2-methylpyrazol-2-ium-3-yl]-1-(3-methylphenyl)pyridazin-4-one (PubChem CID 91168224) has the molecular formula C21H18FN4O+ and a molecular weight of 361.40 g/mol. Its IUPAC name is 3-[2-(2-fluorophenyl)-2-methylpyrazol-2-ium-3-yl]-1-(3-methylphenyl)pyridazin-4-one.

Molecular Properties

Compound Name3-[2-(2-fluorophenyl)-2-methylpyrazol-2-ium-3-yl]-1-(3-methylphenyl)pyridazin-4-one
PubChem CID91168224
Molecular FormulaC21H18FN4O+
Molecular Weight361.40 g/mol
Exact Mass361.15
IUPAC Name3-[2-(2-fluorophenyl)-2-methylpyrazol-2-ium-3-yl]-1-(3-methylphenyl)pyridazin-4-one
SMILESCc1cccc(-n2ccc(=O)c(C3=CC=N[N+]3(C)c3ccccc3F)n2)c1
InChIInChI=1S/C21H18FN4O/c1-15-6-5-7-16(14-15)25-13-11-20(27)21(24-25)19-10-12-23-26(19,2)18-9-4-3-8-17(18)22/h3-14H,1-2H3/q+1
InChIKeyDZZUTMOJFPJPLL-UHFFFAOYSA-N
XLogP3.66
TPSA47.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.40
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-fluorophenyl)-2-methylpyrazol-2-ium-3-yl]-1-(3-methylphenyl)pyridazin-4-one?
The IUPAC name of 3-[2-(2-fluorophenyl)-2-methylpyrazol-2-ium-3-yl]-1-(3-methylphenyl)pyridazin-4-one (CID 91168224) is 3-[2-(2-fluorophenyl)-2-methylpyrazol-2-ium-3-yl]-1-(3-methylphenyl)pyridazin-4-one.
What is the SMILES notation for 3-[2-(2-fluorophenyl)-2-methylpyrazol-2-ium-3-yl]-1-(3-methylphenyl)pyridazin-4-one?
The canonical SMILES for 3-[2-(2-fluorophenyl)-2-methylpyrazol-2-ium-3-yl]-1-(3-methylphenyl)pyridazin-4-one is Cc1cccc(-n2ccc(=O)c(C3=CC=N[N+]3(C)c3ccccc3F)n2)c1.
What is the InChIKey of 3-[2-(2-fluorophenyl)-2-methylpyrazol-2-ium-3-yl]-1-(3-methylphenyl)pyridazin-4-one?
The InChIKey is DZZUTMOJFPJPLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FN4O/c1-15-6-5-7-16(14-15)25-13-11-20(27)21(24-25)19-10-12-23-26(19,2)18-9-4-3-8-17(18)22/h3-14H,1-2H3/q+1.
What are the key properties of 3-[2-(2-fluorophenyl)-2-methylpyrazol-2-ium-3-yl]-1-(3-methylphenyl)pyridazin-4-one?
3-[2-(2-fluorophenyl)-2-methylpyrazol-2-ium-3-yl]-1-(3-methylphenyl)pyridazin-4-one has a molecular weight of 361.40 g/mol, XLogP of 3.66, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-fluorophenyl)-2-methylpyrazol-2-ium-3-yl]-1-(3-methylphenyl)pyridazin-4-one is sourced from PubChem (CID 91168224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).