8-chloro-5-(4-fluorophenyl)-1-(oxan-2-yl)-6-propan-2-ylpyrazolo[4,3-g]isoquinoline

C24H23ClFN3O — CID 156879937

IUPAC8-chloro-5-(4-fluorophenyl)-1-(oxan-2-yl)-6-propan-2-ylpyrazolo[4,3-g]isoquinoline
SMILESCC(C)c1nc(Cl)c2cc3c(cnn3C3CCCCO3)cc2c1-c1ccc(F)cc1
InChIInChI=1S/C24H23ClFN3O/c1-14(2)23-22(15-6-8-17(26)9-7-15)18-11-16-13-27-29(21-5-3-4-10-30-21)20(16)12-19(18)24(25)28-23/h6-9,11-14,21H,3-5,10H2,1-2H3
InChIKeyVIWZETSKLMZZEP-UHFFFAOYSA-N
MW423.92 g/mol
LogP6.87
Rot. Bonds3

About 8-chloro-5-(4-fluorophenyl)-1-(oxan-2-yl)-6-propan-2-ylpyrazolo[4,3-g]isoquinoline

8-chloro-5-(4-fluorophenyl)-1-(oxan-2-yl)-6-propan-2-ylpyrazolo[4,3-g]isoquinoline (PubChem CID 156879937) has the molecular formula C24H23ClFN3O and a molecular weight of 423.92 g/mol. Its IUPAC name is 8-chloro-5-(4-fluorophenyl)-1-(oxan-2-yl)-6-propan-2-ylpyrazolo[4,3-g]isoquinoline.

Molecular Properties

Compound Name8-chloro-5-(4-fluorophenyl)-1-(oxan-2-yl)-6-propan-2-ylpyrazolo[4,3-g]isoquinoline
PubChem CID156879937
Molecular FormulaC24H23ClFN3O
Molecular Weight423.92 g/mol
Exact Mass423.15
IUPAC Name8-chloro-5-(4-fluorophenyl)-1-(oxan-2-yl)-6-propan-2-ylpyrazolo[4,3-g]isoquinoline
SMILESCC(C)c1nc(Cl)c2cc3c(cnn3C3CCCCO3)cc2c1-c1ccc(F)cc1
InChIInChI=1S/C24H23ClFN3O/c1-14(2)23-22(15-6-8-17(26)9-7-15)18-11-16-13-27-29(21-5-3-4-10-30-21)20(16)12-19(18)24(25)28-23/h6-9,11-14,21H,3-5,10H2,1-2H3
InChIKeyVIWZETSKLMZZEP-UHFFFAOYSA-N
XLogP6.87
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.92
LogP ≤ 56.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

4-[2-[5-(4-fluorophenyl)-1-(oxan-2-yl)-6-propan-2-ylpyrazolo[4,3-g]isoquinolin-8-yl]oxy-6-azaspiro[3.4]octan-6-yl]-3,3-dimethylbutanoic acid
CID 175384311
6-(4-fluorophenyl)-1-(oxan-2-yl)indazole-4-carboxylic acid
CID 162677646
5-chloro-1-(oxan-2-yl)indazole
CID 138754771
5-bromo-6-chloro-1-(oxan-2-yl)indazole
CID 139347721
5-(2-methoxy-4-pyridinyl)-1-(oxan-2-yl)-7-oxido-6-propan-2-ylpyrazolo[4,3-g]isoquinolin-7-ium
CID 166772105
5-(3,4-difluorophenyl)-7-methyl-1-(oxan-2-yl)-6-(oxan-4-yl)pyrazolo[4,3-g]isoquinolin-7-ium
CID 156879840
7-methyl-5-(2-methyl-4-pyridinyl)-1-(oxan-2-yl)-6-propan-2-ylpyrazolo[4,3-g]isoquinolin-7-ium
CID 156879629
5-iodo-1-(oxan-2-yl)-7-oxido-6-propan-2-ylpyrazolo[4,3-g]isoquinolin-7-ium
CID 166772159
10-(4-fluorophenyl)-4-(oxan-2-yl)-11-propan-2-yl-2,4,5,8,10-pentazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7,11-pentaene
CID 146522029
5-methyl-1-(oxan-2-yl)indazol-6-ol
CID 137284218
4-chloro-1-[(2R)-oxan-2-yl]pyrazolo[4,5-c]pyridine
CID 129373246
1-[(2S)-oxan-2-yl]indazole
CID 124562379

Frequently Asked Questions

What is the IUPAC name of 8-chloro-5-(4-fluorophenyl)-1-(oxan-2-yl)-6-propan-2-ylpyrazolo[4,3-g]isoquinoline?
The IUPAC name of 8-chloro-5-(4-fluorophenyl)-1-(oxan-2-yl)-6-propan-2-ylpyrazolo[4,3-g]isoquinoline (CID 156879937) is 8-chloro-5-(4-fluorophenyl)-1-(oxan-2-yl)-6-propan-2-ylpyrazolo[4,3-g]isoquinoline.
What is the SMILES notation for 8-chloro-5-(4-fluorophenyl)-1-(oxan-2-yl)-6-propan-2-ylpyrazolo[4,3-g]isoquinoline?
The canonical SMILES for 8-chloro-5-(4-fluorophenyl)-1-(oxan-2-yl)-6-propan-2-ylpyrazolo[4,3-g]isoquinoline is CC(C)c1nc(Cl)c2cc3c(cnn3C3CCCCO3)cc2c1-c1ccc(F)cc1.
What is the InChIKey of 8-chloro-5-(4-fluorophenyl)-1-(oxan-2-yl)-6-propan-2-ylpyrazolo[4,3-g]isoquinoline?
The InChIKey is VIWZETSKLMZZEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClFN3O/c1-14(2)23-22(15-6-8-17(26)9-7-15)18-11-16-13-27-29(21-5-3-4-10-30-21)20(16)12-19(18)24(25)28-23/h6-9,11-14,21H,3-5,10H2,1-2H3.
What are the key properties of 8-chloro-5-(4-fluorophenyl)-1-(oxan-2-yl)-6-propan-2-ylpyrazolo[4,3-g]isoquinoline?
8-chloro-5-(4-fluorophenyl)-1-(oxan-2-yl)-6-propan-2-ylpyrazolo[4,3-g]isoquinoline has a molecular weight of 423.92 g/mol, XLogP of 6.87, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-5-(4-fluorophenyl)-1-(oxan-2-yl)-6-propan-2-ylpyrazolo[4,3-g]isoquinoline is sourced from PubChem (CID 156879937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).