9-fluoro-4-methyl-1,2-dihydropyrazolo[4,3-c]isoquinolin-4-ium-3-one

C11H9FN3O+ — CID 54041487

IUPAC9-fluoro-4-methyl-1,2-dihydropyrazolo[4,3-c]isoquinolin-4-ium-3-one
SMILESC[n+]1cc2cccc(F)c2c2[nH][nH]c(=O)c21
InChIInChI=1S/C11H8FN3O/c1-15-5-6-3-2-4-7(12)8(6)9-10(15)11(16)14-13-9/h2-5,16H,1H3/p+1
InChIKeyLMQOFFRNIHGUKG-UHFFFAOYSA-O
MW218.21 g/mol
LogP0.97
Rot. Bonds

About 9-fluoro-4-methyl-1,2-dihydropyrazolo[4,3-c]isoquinolin-4-ium-3-one

9-fluoro-4-methyl-1,2-dihydropyrazolo[4,3-c]isoquinolin-4-ium-3-one (PubChem CID 54041487) has the molecular formula C11H9FN3O+ and a molecular weight of 218.21 g/mol. Its IUPAC name is 9-fluoro-4-methyl-1,2-dihydropyrazolo[4,3-c]isoquinolin-4-ium-3-one.

Molecular Properties

Compound Name9-fluoro-4-methyl-1,2-dihydropyrazolo[4,3-c]isoquinolin-4-ium-3-one
PubChem CID54041487
Molecular FormulaC11H9FN3O+
Molecular Weight218.21 g/mol
Exact Mass218.07
IUPAC Name9-fluoro-4-methyl-1,2-dihydropyrazolo[4,3-c]isoquinolin-4-ium-3-one
SMILESC[n+]1cc2cccc(F)c2c2[nH][nH]c(=O)c21
InChIInChI=1S/C11H8FN3O/c1-15-5-6-3-2-4-7(12)8(6)9-10(15)11(16)14-13-9/h2-5,16H,1H3/p+1
InChIKeyLMQOFFRNIHGUKG-UHFFFAOYSA-O
XLogP0.97
TPSA52.53 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.21
LogP ≤ 50.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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 9-fluoro-4-methyl-1,2-dihydropyrazolo[4,3-c]isoquinolin-4-ium-3-one?
The IUPAC name of 9-fluoro-4-methyl-1,2-dihydropyrazolo[4,3-c]isoquinolin-4-ium-3-one (CID 54041487) is 9-fluoro-4-methyl-1,2-dihydropyrazolo[4,3-c]isoquinolin-4-ium-3-one.
What is the SMILES notation for 9-fluoro-4-methyl-1,2-dihydropyrazolo[4,3-c]isoquinolin-4-ium-3-one?
The canonical SMILES for 9-fluoro-4-methyl-1,2-dihydropyrazolo[4,3-c]isoquinolin-4-ium-3-one is C[n+]1cc2cccc(F)c2c2[nH][nH]c(=O)c21.
What is the InChIKey of 9-fluoro-4-methyl-1,2-dihydropyrazolo[4,3-c]isoquinolin-4-ium-3-one?
The InChIKey is LMQOFFRNIHGUKG-UHFFFAOYSA-O. The full InChI is InChI=1S/C11H8FN3O/c1-15-5-6-3-2-4-7(12)8(6)9-10(15)11(16)14-13-9/h2-5,16H,1H3/p+1.
What are the key properties of 9-fluoro-4-methyl-1,2-dihydropyrazolo[4,3-c]isoquinolin-4-ium-3-one?
9-fluoro-4-methyl-1,2-dihydropyrazolo[4,3-c]isoquinolin-4-ium-3-one has a molecular weight of 218.21 g/mol, XLogP of 0.97, 0 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 9-fluoro-4-methyl-1,2-dihydropyrazolo[4,3-c]isoquinolin-4-ium-3-one is sourced from PubChem (CID 54041487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).