4-(3,7,7-trimethyl-5-oxo-1-phenyl-4,6,8,9-tetrahydropyrazolo[5,4-b]quinolin-4-yl)benzoic acid

C26H25N3O3 — CID 135646076

IUPAC4-(3,7,7-trimethyl-5-oxo-1-phenyl-4,6,8,9-tetrahydropyrazolo[5,4-b]quinolin-4-yl)benzoic acid
SMILESCc1nn(-c2ccccc2)c2c1C(c1ccc(C(=O)O)cc1)C1=C(CC(C)(C)CC1=O)N2
InChIInChI=1S/C26H25N3O3/c1-15-21-22(16-9-11-17(12-10-16)25(31)32)23-19(13-26(2,3)14-20(23)30)27-24(21)29(28-15)18-7-5-4-6-8-18/h4-12,22,27H,13-14H2,1-3H3,(H,31,32)
InChIKeyVBZCLYGRCGYIJN-UHFFFAOYSA-N
MW427.50 g/mol
LogP5.08
Rot. Bonds3

About 4-(3,7,7-trimethyl-5-oxo-1-phenyl-4,6,8,9-tetrahydropyrazolo[5,4-b]quinolin-4-yl)benzoic acid

4-(3,7,7-trimethyl-5-oxo-1-phenyl-4,6,8,9-tetrahydropyrazolo[5,4-b]quinolin-4-yl)benzoic acid (PubChem CID 135646076) has the molecular formula C26H25N3O3 and a molecular weight of 427.50 g/mol. Its IUPAC name is 4-(3,7,7-trimethyl-5-oxo-1-phenyl-4,6,8,9-tetrahydropyrazolo[5,4-b]quinolin-4-yl)benzoic acid.

Molecular Properties

Compound Name4-(3,7,7-trimethyl-5-oxo-1-phenyl-4,6,8,9-tetrahydropyrazolo[5,4-b]quinolin-4-yl)benzoic acid
PubChem CID135646076
Molecular FormulaC26H25N3O3
Molecular Weight427.50 g/mol
Exact Mass427.19
IUPAC Name4-(3,7,7-trimethyl-5-oxo-1-phenyl-4,6,8,9-tetrahydropyrazolo[5,4-b]quinolin-4-yl)benzoic acid
SMILESCc1nn(-c2ccccc2)c2c1C(c1ccc(C(=O)O)cc1)C1=C(CC(C)(C)CC1=O)N2
InChIInChI=1S/C26H25N3O3/c1-15-21-22(16-9-11-17(12-10-16)25(31)32)23-19(13-26(2,3)14-20(23)30)27-24(21)29(28-15)18-7-5-4-6-8-18/h4-12,22,27H,13-14H2,1-3H3,(H,31,32)
InChIKeyVBZCLYGRCGYIJN-UHFFFAOYSA-N
XLogP5.08
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.50
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(4R)-4-(4-bromophenyl)-3,7,7-trimethyl-1-phenyl-4,6,8,9-tetrahydropyrazolo[5,4-b]quinolin-5-one
CID 136856783
2-[4-(3,7,7-trimethyl-5-oxo-1-phenyl-4,6,8,9-tetrahydropyrazolo[5,4-b]quinolin-4-yl)phenoxy]acetic acid
CID 135646074
(4R)-4-(4-ethoxyphenyl)-3,7,7-trimethyl-1-phenyl-4,6,8,9-tetrahydropyrazolo[5,4-b]quinolin-5-one
CID 135590865
4-(4-hydroxy-3,5-dimethoxyphenyl)-3,7,7-trimethyl-1-phenyl-4,6,8,9-tetrahydropyrazolo[5,4-b]quinolin-5-one
CID 135573094
3,7,7-trimethyl-4-(4-octoxyphenyl)-1-phenyl-4,6,8,9-tetrahydropyrazolo[5,4-b]quinolin-5-one
CID 4638393
(4S)-4-ethyl-3,7,7-trimethyl-1-phenyl-4,6,8,9-tetrahydropyrazolo[5,4-b]quinolin-5-one
CID 135726741
3-methyl-4-[4-(3-methyl-5-oxo-1-phenyl-6,7,8,9-tetrahydro-4H-pyrazolo[5,4-b]quinolin-4-yl)phenyl]-1-phenyl-6,7,8,9-tetrahydro-4H-pyrazolo[5,4-b]quinolin-5-one
CID 135765340
(4R)-4-(2,4-dimethoxyphenyl)-3,7,7-trimethyl-1-phenyl-4,6,8,9-tetrahydropyrazolo[5,4-b]quinolin-5-one
CID 136798221
(4R)-4-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-3,7,7-trimethyl-1-phenyl-4,6,8,9-tetrahydropyrazolo[5,4-b]quinolin-5-one
CID 136791624
(4R)-3,7,7-trimethyl-1-(4-methylphenyl)-4-pyridin-2-yl-4,6,8,9-tetrahydropyrazolo[5,4-b]quinolin-5-one
CID 135914082
3-tert-butyl-7,7-dimethyl-1,4-bis(4-methylphenyl)-4,6,8,9-tetrahydropyrazolo[5,4-b]quinolin-5-one
CID 135438352
(4R)-1-(4-fluorophenyl)-3,7,7-trimethyl-4-thiophen-3-yl-4,6,8,9-tetrahydropyrazolo[5,4-b]quinolin-5-one
CID 135784449

Frequently Asked Questions

What is the IUPAC name of 4-(3,7,7-trimethyl-5-oxo-1-phenyl-4,6,8,9-tetrahydropyrazolo[5,4-b]quinolin-4-yl)benzoic acid?
The IUPAC name of 4-(3,7,7-trimethyl-5-oxo-1-phenyl-4,6,8,9-tetrahydropyrazolo[5,4-b]quinolin-4-yl)benzoic acid (CID 135646076) is 4-(3,7,7-trimethyl-5-oxo-1-phenyl-4,6,8,9-tetrahydropyrazolo[5,4-b]quinolin-4-yl)benzoic acid.
What is the SMILES notation for 4-(3,7,7-trimethyl-5-oxo-1-phenyl-4,6,8,9-tetrahydropyrazolo[5,4-b]quinolin-4-yl)benzoic acid?
The canonical SMILES for 4-(3,7,7-trimethyl-5-oxo-1-phenyl-4,6,8,9-tetrahydropyrazolo[5,4-b]quinolin-4-yl)benzoic acid is Cc1nn(-c2ccccc2)c2c1C(c1ccc(C(=O)O)cc1)C1=C(CC(C)(C)CC1=O)N2.
What is the InChIKey of 4-(3,7,7-trimethyl-5-oxo-1-phenyl-4,6,8,9-tetrahydropyrazolo[5,4-b]quinolin-4-yl)benzoic acid?
The InChIKey is VBZCLYGRCGYIJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O3/c1-15-21-22(16-9-11-17(12-10-16)25(31)32)23-19(13-26(2,3)14-20(23)30)27-24(21)29(28-15)18-7-5-4-6-8-18/h4-12,22,27H,13-14H2,1-3H3,(H,31,32).
What are the key properties of 4-(3,7,7-trimethyl-5-oxo-1-phenyl-4,6,8,9-tetrahydropyrazolo[5,4-b]quinolin-4-yl)benzoic acid?
4-(3,7,7-trimethyl-5-oxo-1-phenyl-4,6,8,9-tetrahydropyrazolo[5,4-b]quinolin-4-yl)benzoic acid has a molecular weight of 427.50 g/mol, XLogP of 5.08, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,7,7-trimethyl-5-oxo-1-phenyl-4,6,8,9-tetrahydropyrazolo[5,4-b]quinolin-4-yl)benzoic acid is sourced from PubChem (CID 135646076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).