3-[7-chloro-5-(4-fluorophenyl)-9-methyl-6-propan-2-ylpyrazolo[4,3-g]quinolin-1-yl]-2,2-dimethylpropanal

C25H25ClFN3O — CID 166772142

IUPAC3-[7-chloro-5-(4-fluorophenyl)-9-methyl-6-propan-2-ylpyrazolo[4,3-g]quinolin-1-yl]-2,2-dimethylpropanal
SMILESCc1c2nc(Cl)c(C(C)C)c(-c3ccc(F)cc3)c2cc2cnn(CC(C)(C)C=O)c12
InChIInChI=1S/C25H25ClFN3O/c1-14(2)20-21(16-6-8-18(27)9-7-16)19-10-17-11-28-30(12-25(4,5)13-31)23(17)15(3)22(19)29-24(20)26/h6-11,13-14H,12H2,1-5H3
InChIKeyVJXDKRICZDKUJI-UHFFFAOYSA-N
MW437.95 g/mol
LogP6.70
Rot. Bonds5

About 3-[7-chloro-5-(4-fluorophenyl)-9-methyl-6-propan-2-ylpyrazolo[4,3-g]quinolin-1-yl]-2,2-dimethylpropanal

3-[7-chloro-5-(4-fluorophenyl)-9-methyl-6-propan-2-ylpyrazolo[4,3-g]quinolin-1-yl]-2,2-dimethylpropanal (PubChem CID 166772142) has the molecular formula C25H25ClFN3O and a molecular weight of 437.95 g/mol. Its IUPAC name is 3-[7-chloro-5-(4-fluorophenyl)-9-methyl-6-propan-2-ylpyrazolo[4,3-g]quinolin-1-yl]-2,2-dimethylpropanal.

Molecular Properties

Compound Name3-[7-chloro-5-(4-fluorophenyl)-9-methyl-6-propan-2-ylpyrazolo[4,3-g]quinolin-1-yl]-2,2-dimethylpropanal
PubChem CID166772142
Molecular FormulaC25H25ClFN3O
Molecular Weight437.95 g/mol
Exact Mass437.17
IUPAC Name3-[7-chloro-5-(4-fluorophenyl)-9-methyl-6-propan-2-ylpyrazolo[4,3-g]quinolin-1-yl]-2,2-dimethylpropanal
SMILESCc1c2nc(Cl)c(C(C)C)c(-c3ccc(F)cc3)c2cc2cnn(CC(C)(C)C=O)c12
InChIInChI=1S/C25H25ClFN3O/c1-14(2)20-21(16-6-8-18(27)9-7-16)19-10-17-11-28-30(12-25(4,5)13-31)23(17)15(3)22(19)29-24(20)26/h6-11,13-14H,12H2,1-5H3
InChIKeyVJXDKRICZDKUJI-UHFFFAOYSA-N
XLogP6.70
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.95
LogP ≤ 56.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(3-chloro-4-fluorophenyl)-8-ethyl-3-phenyl-1H-pyrazolo[4,3-c]quinoline
CID 20852483
1-(3-chloro-4-methylphenyl)-3-(4-fluorophenyl)-8-methyl-1H-pyrazolo[4,3-c]quinoline
CID 20852732
3-(4-chlorophenyl)-1-(4-fluorophenyl)-8-methyl-1H-pyrazolo[4,3-c]quinoline
CID 20852872
3-(4-chlorophenyl)-8-ethyl-1-(4-fluorophenyl)-1H-pyrazolo[4,3-c]quinoline
CID 20852887
5-(2-Chloro-5-fluoro-4-pyridinyl)-2-methyl-3-prop-1-en-2-ylindazole
CID 122544500
5-(2-Chloro-5-fluoro-4-pyridinyl)-2-methyl-3-propan-2-ylindazole
CID 122544506
2-Chloro-6-(2,7-dimethylindazol-5-yl)-8-fluoroquinoline
CID 142492191
4-(3-chloro-4-fluorophenyl)-1-[3-(2-methylindazol-5-yl)-1H-pyrrolo[3,4-c]pyridin-6-yl]butan-2-one
CID 149594761
7-chloro-5-(4-fluorophenyl)-9-methyl-6-propan-2-yl-1H-pyrazolo[4,3-g]quinoline
CID 156879470
1-[7-Chloro-5-(4-fluorophenyl)-9-methyl-6-propan-2-ylpyrazolo[4,3-g]quinolin-1-yl]-2,2-dimethylpropan-1-one
CID 156879501
7-chloro-9-fluoro-5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrazolo[4,3-g]quinoline
CID 156879517
7-chloro-5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrazolo[4,3-g]quinoline
CID 156879702

Frequently Asked Questions

What is the IUPAC name of 3-[7-chloro-5-(4-fluorophenyl)-9-methyl-6-propan-2-ylpyrazolo[4,3-g]quinolin-1-yl]-2,2-dimethylpropanal?
The IUPAC name of 3-[7-chloro-5-(4-fluorophenyl)-9-methyl-6-propan-2-ylpyrazolo[4,3-g]quinolin-1-yl]-2,2-dimethylpropanal (CID 166772142) is 3-[7-chloro-5-(4-fluorophenyl)-9-methyl-6-propan-2-ylpyrazolo[4,3-g]quinolin-1-yl]-2,2-dimethylpropanal.
What is the SMILES notation for 3-[7-chloro-5-(4-fluorophenyl)-9-methyl-6-propan-2-ylpyrazolo[4,3-g]quinolin-1-yl]-2,2-dimethylpropanal?
The canonical SMILES for 3-[7-chloro-5-(4-fluorophenyl)-9-methyl-6-propan-2-ylpyrazolo[4,3-g]quinolin-1-yl]-2,2-dimethylpropanal is Cc1c2nc(Cl)c(C(C)C)c(-c3ccc(F)cc3)c2cc2cnn(CC(C)(C)C=O)c12.
What is the InChIKey of 3-[7-chloro-5-(4-fluorophenyl)-9-methyl-6-propan-2-ylpyrazolo[4,3-g]quinolin-1-yl]-2,2-dimethylpropanal?
The InChIKey is VJXDKRICZDKUJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClFN3O/c1-14(2)20-21(16-6-8-18(27)9-7-16)19-10-17-11-28-30(12-25(4,5)13-31)23(17)15(3)22(19)29-24(20)26/h6-11,13-14H,12H2,1-5H3.
What are the key properties of 3-[7-chloro-5-(4-fluorophenyl)-9-methyl-6-propan-2-ylpyrazolo[4,3-g]quinolin-1-yl]-2,2-dimethylpropanal?
3-[7-chloro-5-(4-fluorophenyl)-9-methyl-6-propan-2-ylpyrazolo[4,3-g]quinolin-1-yl]-2,2-dimethylpropanal has a molecular weight of 437.95 g/mol, XLogP of 6.70, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-chloro-5-(4-fluorophenyl)-9-methyl-6-propan-2-ylpyrazolo[4,3-g]quinolin-1-yl]-2,2-dimethylpropanal is sourced from PubChem (CID 166772142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).