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

C25H25ClFN3O — CID 156879501

IUPAC1-[7-chloro-5-(4-fluorophenyl)-9-methyl-6-propan-2-ylpyrazolo[4,3-g]quinolin-1-yl]-2,2-dimethylpropan-1-one
SMILESCc1c2nc(Cl)c(C(C)C)c(-c3ccc(F)cc3)c2cc2cnn(C(=O)C(C)(C)C)c12
InChIInChI=1S/C25H25ClFN3O/c1-13(2)19-20(15-7-9-17(27)10-8-15)18-11-16-12-28-30(24(31)25(4,5)6)22(16)14(3)21(18)29-23(19)26/h7-13H,1-6H3
InChIKeyMMIPYAXOIZBHCM-UHFFFAOYSA-N
MW437.95 g/mol
LogP7.16
Rot. Bonds2

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

1-[7-chloro-5-(4-fluorophenyl)-9-methyl-6-propan-2-ylpyrazolo[4,3-g]quinolin-1-yl]-2,2-dimethylpropan-1-one (PubChem CID 156879501) has the molecular formula C25H25ClFN3O and a molecular weight of 437.95 g/mol. Its IUPAC name is 1-[7-chloro-5-(4-fluorophenyl)-9-methyl-6-propan-2-ylpyrazolo[4,3-g]quinolin-1-yl]-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name1-[7-chloro-5-(4-fluorophenyl)-9-methyl-6-propan-2-ylpyrazolo[4,3-g]quinolin-1-yl]-2,2-dimethylpropan-1-one
PubChem CID156879501
Molecular FormulaC25H25ClFN3O
Molecular Weight437.95 g/mol
Exact Mass437.17
IUPAC Name1-[7-chloro-5-(4-fluorophenyl)-9-methyl-6-propan-2-ylpyrazolo[4,3-g]quinolin-1-yl]-2,2-dimethylpropan-1-one
SMILESCc1c2nc(Cl)c(C(C)C)c(-c3ccc(F)cc3)c2cc2cnn(C(=O)C(C)(C)C)c12
InChIInChI=1S/C25H25ClFN3O/c1-13(2)19-20(15-7-9-17(27)10-8-15)18-11-16-12-28-30(24(31)25(4,5)6)22(16)14(3)21(18)29-23(19)26/h7-13H,1-6H3
InChIKeyMMIPYAXOIZBHCM-UHFFFAOYSA-N
XLogP7.16
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.95
LogP ≤ 57.16
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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Frequently Asked Questions

What is the IUPAC name of 1-[7-chloro-5-(4-fluorophenyl)-9-methyl-6-propan-2-ylpyrazolo[4,3-g]quinolin-1-yl]-2,2-dimethylpropan-1-one?
The IUPAC name of 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) is 1-[7-chloro-5-(4-fluorophenyl)-9-methyl-6-propan-2-ylpyrazolo[4,3-g]quinolin-1-yl]-2,2-dimethylpropan-1-one.
What is the SMILES notation for 1-[7-chloro-5-(4-fluorophenyl)-9-methyl-6-propan-2-ylpyrazolo[4,3-g]quinolin-1-yl]-2,2-dimethylpropan-1-one?
The canonical SMILES for 1-[7-chloro-5-(4-fluorophenyl)-9-methyl-6-propan-2-ylpyrazolo[4,3-g]quinolin-1-yl]-2,2-dimethylpropan-1-one is Cc1c2nc(Cl)c(C(C)C)c(-c3ccc(F)cc3)c2cc2cnn(C(=O)C(C)(C)C)c12.
What is the InChIKey of 1-[7-chloro-5-(4-fluorophenyl)-9-methyl-6-propan-2-ylpyrazolo[4,3-g]quinolin-1-yl]-2,2-dimethylpropan-1-one?
The InChIKey is MMIPYAXOIZBHCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClFN3O/c1-13(2)19-20(15-7-9-17(27)10-8-15)18-11-16-12-28-30(24(31)25(4,5)6)22(16)14(3)21(18)29-23(19)26/h7-13H,1-6H3.
What are the key properties of 1-[7-chloro-5-(4-fluorophenyl)-9-methyl-6-propan-2-ylpyrazolo[4,3-g]quinolin-1-yl]-2,2-dimethylpropan-1-one?
1-[7-chloro-5-(4-fluorophenyl)-9-methyl-6-propan-2-ylpyrazolo[4,3-g]quinolin-1-yl]-2,2-dimethylpropan-1-one has a molecular weight of 437.95 g/mol, XLogP of 7.16, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-chloro-5-(4-fluorophenyl)-9-methyl-6-propan-2-ylpyrazolo[4,3-g]quinolin-1-yl]-2,2-dimethylpropan-1-one is sourced from PubChem (CID 156879501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).