5-(4-fluorophenyl)-1-(oxan-2-yl)-6-propan-2-yl-2H-pyrazolo[4,3-g]isoquinolin-1-ium

C24H25FN3O+ — CID 168754183

IUPAC5-(4-fluorophenyl)-1-(oxan-2-yl)-6-propan-2-yl-2H-pyrazolo[4,3-g]isoquinolin-1-ium
SMILESCC(C)c1ncc2cc3c(c[nH][n+]3C3CCCCO3)cc2c1-c1ccc(F)cc1
InChIInChI=1S/C24H24FN3O/c1-15(2)24-23(16-6-8-19(25)9-7-16)20-11-18-14-27-28(22-5-3-4-10-29-22)21(18)12-17(20)13-26-24/h6-9,11-15,22H,3-5,10H2,1-2H3/p+1
InChIKeyKDZCMWZZRAUECI-UHFFFAOYSA-O
MW390.48 g/mol
LogP5.63
Rot. Bonds3

About 5-(4-fluorophenyl)-1-(oxan-2-yl)-6-propan-2-yl-2H-pyrazolo[4,3-g]isoquinolin-1-ium

5-(4-fluorophenyl)-1-(oxan-2-yl)-6-propan-2-yl-2H-pyrazolo[4,3-g]isoquinolin-1-ium (PubChem CID 168754183) has the molecular formula C24H25FN3O+ and a molecular weight of 390.48 g/mol. Its IUPAC name is 5-(4-fluorophenyl)-1-(oxan-2-yl)-6-propan-2-yl-2H-pyrazolo[4,3-g]isoquinolin-1-ium.

Molecular Properties

Compound Name5-(4-fluorophenyl)-1-(oxan-2-yl)-6-propan-2-yl-2H-pyrazolo[4,3-g]isoquinolin-1-ium
PubChem CID168754183
Molecular FormulaC24H25FN3O+
Molecular Weight390.48 g/mol
Exact Mass390.20
IUPAC Name5-(4-fluorophenyl)-1-(oxan-2-yl)-6-propan-2-yl-2H-pyrazolo[4,3-g]isoquinolin-1-ium
SMILESCC(C)c1ncc2cc3c(c[nH][n+]3C3CCCCO3)cc2c1-c1ccc(F)cc1
InChIInChI=1S/C24H24FN3O/c1-15(2)24-23(16-6-8-19(25)9-7-16)20-11-18-14-27-28(22-5-3-4-10-29-22)21(18)12-17(20)13-26-24/h6-9,11-15,22H,3-5,10H2,1-2H3/p+1
InChIKeyKDZCMWZZRAUECI-UHFFFAOYSA-O
XLogP5.63
TPSA41.79 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.48
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

8-[5-(difluoromethyl)-3-pyridinyl]-1-(oxan-4-yl)-2H-pyrazolo[3,4-c]quinoline
CID 164624259
4-[[4-[5,7-Dimethyl-4-(2-methylpyrazol-3-yl)-6-quinolyl]phenyl]methyl]morpholine
CID 126593695
4-methyl-2-(5-methyl-1H-indazol-4-yl)-6-(2-methyl-5-propan-2-ylphenyl)-7,8-dihydro-5H-1,6-naphthyridine
CID 71240558
4-methyl-6-(2-methyl-5-propan-2-ylphenyl)-2-(5-propan-2-yl-1H-indazol-4-yl)-7,8-dihydro-5H-1,6-naphthyridine
CID 71240608
6-(5-amino-2-fluorophenyl)-N-(1H-indazol-4-yl)quinolin-4-amine
CID 86766671
US10435405, Example 136
CID 134327932
US10131663, Example 2
CID 134453459
9-(4-(1H-pyrazol-5-yl)phenyl)-2,7-phenanthroline
CID 44444012
5-(trifluoromethyl)-3H-pyrazolo[4,5-a]phenanthridine
CID 168289538
6-(1h-Indazol-5-yl)-4-(4-pyridinyl)quinoline
CID 59859929
3-[(E)-2-naphthalen-2-ylethenyl]-6-pyridin-4-yl-1H-indazole
CID 22978125
2-fluoro-4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)aniline
CID 155151770

Frequently Asked Questions

What is the IUPAC name of 5-(4-fluorophenyl)-1-(oxan-2-yl)-6-propan-2-yl-2H-pyrazolo[4,3-g]isoquinolin-1-ium?
The IUPAC name of 5-(4-fluorophenyl)-1-(oxan-2-yl)-6-propan-2-yl-2H-pyrazolo[4,3-g]isoquinolin-1-ium (CID 168754183) is 5-(4-fluorophenyl)-1-(oxan-2-yl)-6-propan-2-yl-2H-pyrazolo[4,3-g]isoquinolin-1-ium.
What is the SMILES notation for 5-(4-fluorophenyl)-1-(oxan-2-yl)-6-propan-2-yl-2H-pyrazolo[4,3-g]isoquinolin-1-ium?
The canonical SMILES for 5-(4-fluorophenyl)-1-(oxan-2-yl)-6-propan-2-yl-2H-pyrazolo[4,3-g]isoquinolin-1-ium is CC(C)c1ncc2cc3c(c[nH][n+]3C3CCCCO3)cc2c1-c1ccc(F)cc1.
What is the InChIKey of 5-(4-fluorophenyl)-1-(oxan-2-yl)-6-propan-2-yl-2H-pyrazolo[4,3-g]isoquinolin-1-ium?
The InChIKey is KDZCMWZZRAUECI-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H24FN3O/c1-15(2)24-23(16-6-8-19(25)9-7-16)20-11-18-14-27-28(22-5-3-4-10-29-22)21(18)12-17(20)13-26-24/h6-9,11-15,22H,3-5,10H2,1-2H3/p+1.
What are the key properties of 5-(4-fluorophenyl)-1-(oxan-2-yl)-6-propan-2-yl-2H-pyrazolo[4,3-g]isoquinolin-1-ium?
5-(4-fluorophenyl)-1-(oxan-2-yl)-6-propan-2-yl-2H-pyrazolo[4,3-g]isoquinolin-1-ium has a molecular weight of 390.48 g/mol, XLogP of 5.63, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-fluorophenyl)-1-(oxan-2-yl)-6-propan-2-yl-2H-pyrazolo[4,3-g]isoquinolin-1-ium is sourced from PubChem (CID 168754183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).