3-tert-butyl-1-(3,4-dichlorophenyl)-4-(4-fluorophenyl)-7,7-dimethyl-4,4a,6,8-tetrahydropyrazolo[5,4-b]quinolin-5-one

C28H28Cl2FN3O — CID 90751968

IUPAC3-tert-butyl-1-(3,4-dichlorophenyl)-4-(4-fluorophenyl)-7,7-dimethyl-4,4a,6,8-tetrahydropyrazolo[5,4-b]quinolin-5-one
SMILESCC1(C)CC(=O)C2C(=Nc3c(c(C(C)(C)C)nn3-c3ccc(Cl)c(Cl)c3)C2c2ccc(F)cc2)C1
InChIInChI=1S/C28H28Cl2FN3O/c1-27(2,3)25-24-22(15-6-8-16(31)9-7-15)23-20(13-28(4,5)14-21(23)35)32-26(24)34(33-25)17-10-11-18(29)19(30)12-17/h6-12,22-23H,13-14H2,1-5H3
InChIKeyKAQPYVWZTSYTOG-UHFFFAOYSA-N
MW512.46 g/mol
LogP7.84
Rot. Bonds2

About 3-tert-butyl-1-(3,4-dichlorophenyl)-4-(4-fluorophenyl)-7,7-dimethyl-4,4a,6,8-tetrahydropyrazolo[5,4-b]quinolin-5-one

3-tert-butyl-1-(3,4-dichlorophenyl)-4-(4-fluorophenyl)-7,7-dimethyl-4,4a,6,8-tetrahydropyrazolo[5,4-b]quinolin-5-one (PubChem CID 90751968) has the molecular formula C28H28Cl2FN3O and a molecular weight of 512.46 g/mol. Its IUPAC name is 3-tert-butyl-1-(3,4-dichlorophenyl)-4-(4-fluorophenyl)-7,7-dimethyl-4,4a,6,8-tetrahydropyrazolo[5,4-b]quinolin-5-one.

Molecular Properties

Compound Name3-tert-butyl-1-(3,4-dichlorophenyl)-4-(4-fluorophenyl)-7,7-dimethyl-4,4a,6,8-tetrahydropyrazolo[5,4-b]quinolin-5-one
PubChem CID90751968
Molecular FormulaC28H28Cl2FN3O
Molecular Weight512.46 g/mol
Exact Mass511.16
IUPAC Name3-tert-butyl-1-(3,4-dichlorophenyl)-4-(4-fluorophenyl)-7,7-dimethyl-4,4a,6,8-tetrahydropyrazolo[5,4-b]quinolin-5-one
SMILESCC1(C)CC(=O)C2C(=Nc3c(c(C(C)(C)C)nn3-c3ccc(Cl)c(Cl)c3)C2c2ccc(F)cc2)C1
InChIInChI=1S/C28H28Cl2FN3O/c1-27(2,3)25-24-22(15-6-8-16(31)9-7-15)23-20(13-28(4,5)14-21(23)35)32-26(24)34(33-25)17-10-11-18(29)19(30)12-17/h6-12,22-23H,13-14H2,1-5H3
InChIKeyKAQPYVWZTSYTOG-UHFFFAOYSA-N
XLogP7.84
TPSA47.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.46
LogP ≤ 57.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-1-(3,4-dichlorophenyl)-4-(4-fluorophenyl)-7,7-dimethyl-4,4a,6,8-tetrahydropyrazolo[5,4-b]quinolin-5-one?
The IUPAC name of 3-tert-butyl-1-(3,4-dichlorophenyl)-4-(4-fluorophenyl)-7,7-dimethyl-4,4a,6,8-tetrahydropyrazolo[5,4-b]quinolin-5-one (CID 90751968) is 3-tert-butyl-1-(3,4-dichlorophenyl)-4-(4-fluorophenyl)-7,7-dimethyl-4,4a,6,8-tetrahydropyrazolo[5,4-b]quinolin-5-one.
What is the SMILES notation for 3-tert-butyl-1-(3,4-dichlorophenyl)-4-(4-fluorophenyl)-7,7-dimethyl-4,4a,6,8-tetrahydropyrazolo[5,4-b]quinolin-5-one?
The canonical SMILES for 3-tert-butyl-1-(3,4-dichlorophenyl)-4-(4-fluorophenyl)-7,7-dimethyl-4,4a,6,8-tetrahydropyrazolo[5,4-b]quinolin-5-one is CC1(C)CC(=O)C2C(=Nc3c(c(C(C)(C)C)nn3-c3ccc(Cl)c(Cl)c3)C2c2ccc(F)cc2)C1.
What is the InChIKey of 3-tert-butyl-1-(3,4-dichlorophenyl)-4-(4-fluorophenyl)-7,7-dimethyl-4,4a,6,8-tetrahydropyrazolo[5,4-b]quinolin-5-one?
The InChIKey is KAQPYVWZTSYTOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28Cl2FN3O/c1-27(2,3)25-24-22(15-6-8-16(31)9-7-15)23-20(13-28(4,5)14-21(23)35)32-26(24)34(33-25)17-10-11-18(29)19(30)12-17/h6-12,22-23H,13-14H2,1-5H3.
What are the key properties of 3-tert-butyl-1-(3,4-dichlorophenyl)-4-(4-fluorophenyl)-7,7-dimethyl-4,4a,6,8-tetrahydropyrazolo[5,4-b]quinolin-5-one?
3-tert-butyl-1-(3,4-dichlorophenyl)-4-(4-fluorophenyl)-7,7-dimethyl-4,4a,6,8-tetrahydropyrazolo[5,4-b]quinolin-5-one has a molecular weight of 512.46 g/mol, XLogP of 7.84, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-1-(3,4-dichlorophenyl)-4-(4-fluorophenyl)-7,7-dimethyl-4,4a,6,8-tetrahydropyrazolo[5,4-b]quinolin-5-one is sourced from PubChem (CID 90751968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).