(6-tert-butyl-8-fluoro-2,3-dimethylquinolin-4-yl) 2-(trichloromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxylate

C24H25Cl3FN3O2 — CID 166927265

IUPAC(6-tert-butyl-8-fluoro-2,3-dimethylquinolin-4-yl) 2-(trichloromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxylate
SMILESCc1nc2c(F)cc(C(C)(C)C)cc2c(OC(=O)c2c(C(Cl)(Cl)Cl)nn3c2CCCC3)c1C
InChIInChI=1S/C24H25Cl3FN3O2/c1-12-13(2)29-19-15(10-14(11-16(19)28)23(3,4)5)20(12)33-22(32)18-17-8-6-7-9-31(17)30-21(18)24(25,26)27/h10-11H,6-9H2,1-5H3
InChIKeyLZLNQLPHBQKTHD-UHFFFAOYSA-N
MW512.84 g/mol
LogP6.87
Rot. Bonds2

About (6-tert-butyl-8-fluoro-2,3-dimethylquinolin-4-yl) 2-(trichloromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxylate

(6-tert-butyl-8-fluoro-2,3-dimethylquinolin-4-yl) 2-(trichloromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxylate (PubChem CID 166927265) has the molecular formula C24H25Cl3FN3O2 and a molecular weight of 512.84 g/mol. Its IUPAC name is (6-tert-butyl-8-fluoro-2,3-dimethylquinolin-4-yl) 2-(trichloromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxylate.

Molecular Properties

Compound Name(6-tert-butyl-8-fluoro-2,3-dimethylquinolin-4-yl) 2-(trichloromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxylate
PubChem CID166927265
Molecular FormulaC24H25Cl3FN3O2
Molecular Weight512.84 g/mol
Exact Mass511.10
IUPAC Name(6-tert-butyl-8-fluoro-2,3-dimethylquinolin-4-yl) 2-(trichloromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxylate
SMILESCc1nc2c(F)cc(C(C)(C)C)cc2c(OC(=O)c2c(C(Cl)(Cl)Cl)nn3c2CCCC3)c1C
InChIInChI=1S/C24H25Cl3FN3O2/c1-12-13(2)29-19-15(10-14(11-16(19)28)23(3,4)5)20(12)33-22(32)18-17-8-6-7-9-31(17)30-21(18)24(25,26)27/h10-11H,6-9H2,1-5H3
InChIKeyLZLNQLPHBQKTHD-UHFFFAOYSA-N
XLogP6.87
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.84
LogP ≤ 56.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(6-tert-butyl-8-fluoro-2,3-dimethylquinolin-4-yl) 2-(2-methylpropyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxylate
CID 166927275
[8-fluoro-2,3-dimethyl-6-(2-methylbutan-2-yl)quinolin-4-yl] acetate
CID 141081221
benzyl (6-tert-butyl-8-fluoro-2,3-dimethylquinolin-4-yl) carbonate
CID 134691545
methyl 2-(hydroxymethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxylate
CID 75176163
methyl 2-[(6-chloro-5-fluoro-3-pyridinyl)oxymethyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxylate
CID 167869642
benzyl 2-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxylate
CID 134370026
3-(4-chloro-2-fluorophenyl)-2-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine
CID 117063312
1-[2-chloro-5-(3-chloro-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-2-yl)-4-fluorophenyl]ethanone
CID 22625616
benzyl 2-(2,4-difluoro-3-methylphenyl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazole-3-carboxylate
CID 134370059
methyl 2-[(5-bromo-6-fluoro-2-oxo-1,3-benzoxazol-3-yl)methyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxylate
CID 167830489
N-(3-fluoro-2-methylphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-2-carboxamide
CID 53014525
methyl 2-[[(4-fluoro-2-methylsulfanylbenzoyl)amino]methyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxylate
CID 167760947

Frequently Asked Questions

What is the IUPAC name of (6-tert-butyl-8-fluoro-2,3-dimethylquinolin-4-yl) 2-(trichloromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxylate?
The IUPAC name of (6-tert-butyl-8-fluoro-2,3-dimethylquinolin-4-yl) 2-(trichloromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxylate (CID 166927265) is (6-tert-butyl-8-fluoro-2,3-dimethylquinolin-4-yl) 2-(trichloromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxylate.
What is the SMILES notation for (6-tert-butyl-8-fluoro-2,3-dimethylquinolin-4-yl) 2-(trichloromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxylate?
The canonical SMILES for (6-tert-butyl-8-fluoro-2,3-dimethylquinolin-4-yl) 2-(trichloromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxylate is Cc1nc2c(F)cc(C(C)(C)C)cc2c(OC(=O)c2c(C(Cl)(Cl)Cl)nn3c2CCCC3)c1C.
What is the InChIKey of (6-tert-butyl-8-fluoro-2,3-dimethylquinolin-4-yl) 2-(trichloromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxylate?
The InChIKey is LZLNQLPHBQKTHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25Cl3FN3O2/c1-12-13(2)29-19-15(10-14(11-16(19)28)23(3,4)5)20(12)33-22(32)18-17-8-6-7-9-31(17)30-21(18)24(25,26)27/h10-11H,6-9H2,1-5H3.
What are the key properties of (6-tert-butyl-8-fluoro-2,3-dimethylquinolin-4-yl) 2-(trichloromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxylate?
(6-tert-butyl-8-fluoro-2,3-dimethylquinolin-4-yl) 2-(trichloromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxylate has a molecular weight of 512.84 g/mol, XLogP of 6.87, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6-tert-butyl-8-fluoro-2,3-dimethylquinolin-4-yl) 2-(trichloromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxylate is sourced from PubChem (CID 166927265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).