4-[6-methyl-3-oxo-8-(trifluoromethyl)-1H-pyrazolo[4,3-c]quinolin-2-yl]benzoic acid

C19H12F3N3O3 — CID 10134788

IUPAC4-[6-methyl-3-oxo-8-(trifluoromethyl)-1H-pyrazolo[4,3-c]quinolin-2-yl]benzoic acid
SMILESCc1cc(C(F)(F)F)cc2c1ncc1c(=O)n(-c3ccc(C(=O)O)cc3)[nH]c12
InChIInChI=1S/C19H12F3N3O3/c1-9-6-11(19(20,21)22)7-13-15(9)23-8-14-16(13)24-25(17(14)26)12-4-2-10(3-5-12)18(27)28/h2-8,24H,1H3,(H,27,28)
InChIKeyKFSDTRGZETXFAC-UHFFFAOYSA-N
MW387.32 g/mol
LogP3.89
Rot. Bonds2

About 4-[6-methyl-3-oxo-8-(trifluoromethyl)-1H-pyrazolo[4,3-c]quinolin-2-yl]benzoic acid

4-[6-methyl-3-oxo-8-(trifluoromethyl)-1H-pyrazolo[4,3-c]quinolin-2-yl]benzoic acid (PubChem CID 10134788) has the molecular formula C19H12F3N3O3 and a molecular weight of 387.32 g/mol. Its IUPAC name is 4-[6-methyl-3-oxo-8-(trifluoromethyl)-1H-pyrazolo[4,3-c]quinolin-2-yl]benzoic acid.

Molecular Properties

Compound Name4-[6-methyl-3-oxo-8-(trifluoromethyl)-1H-pyrazolo[4,3-c]quinolin-2-yl]benzoic acid
PubChem CID10134788
Molecular FormulaC19H12F3N3O3
Molecular Weight387.32 g/mol
Exact Mass387.08
IUPAC Name4-[6-methyl-3-oxo-8-(trifluoromethyl)-1H-pyrazolo[4,3-c]quinolin-2-yl]benzoic acid
SMILESCc1cc(C(F)(F)F)cc2c1ncc1c(=O)n(-c3ccc(C(=O)O)cc3)[nH]c12
InChIInChI=1S/C19H12F3N3O3/c1-9-6-11(19(20,21)22)7-13-15(9)23-8-14-16(13)24-25(17(14)26)12-4-2-10(3-5-12)18(27)28/h2-8,24H,1H3,(H,27,28)
InChIKeyKFSDTRGZETXFAC-UHFFFAOYSA-N
XLogP3.89
TPSA87.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.32
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_65_B(7)', 'substructure': 'N/A'}

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Related Compounds

Pf-05105679
CID 60195662
8-Methyl-2-phenyl-2,5-dihydro-pyrazolo-(4,3-c)quinolin-3-one
CID 5273070
2-(4-fluorophenyl)-8-methyl-5H-pyrazolo[4,3-c]quinolin-3-one
CID 5273072
9-hydroxy-2-phenyl-1H-pyrazolo[4,3-c]quinolin-3-one
CID 135527012
2-(2-fluorophenyl)-8-methyl-1H-pyrazolo[4,3-c]quinolin-3-one
CID 145983744
4-[(2E)-2-(quinolin-4-ylmethylidene)hydrazinyl]benzoic acid
CID 9631515
4-fluoro-3-[[[(1R)-1-(4-fluorophenyl)ethyl]-(quinoline-3-carbonyl)amino]methyl]benzoic acid
CID 68288012
3-[[[(1R)-1-(4-fluorophenyl)propyl]-(quinoline-3-carbonyl)amino]methyl]benzoic acid
CID 68288164
Floctafenic acid
CID 37541
(E)-4-(2-(quinolin-6-ylmethylene)hydrazinyl)benzoic acid
CID 9633858
4-[(2E)-2-(quinolin-8-ylmethylidene)hydrazinyl]benzoic acid
CID 9658829
3-[[[(1R)-1-(2,4-difluorophenyl)ethyl]-(quinoline-3-carbonyl)amino]methyl]benzoic acid
CID 122178104

Frequently Asked Questions

What is the IUPAC name of 4-[6-methyl-3-oxo-8-(trifluoromethyl)-1H-pyrazolo[4,3-c]quinolin-2-yl]benzoic acid?
The IUPAC name of 4-[6-methyl-3-oxo-8-(trifluoromethyl)-1H-pyrazolo[4,3-c]quinolin-2-yl]benzoic acid (CID 10134788) is 4-[6-methyl-3-oxo-8-(trifluoromethyl)-1H-pyrazolo[4,3-c]quinolin-2-yl]benzoic acid.
What is the SMILES notation for 4-[6-methyl-3-oxo-8-(trifluoromethyl)-1H-pyrazolo[4,3-c]quinolin-2-yl]benzoic acid?
The canonical SMILES for 4-[6-methyl-3-oxo-8-(trifluoromethyl)-1H-pyrazolo[4,3-c]quinolin-2-yl]benzoic acid is Cc1cc(C(F)(F)F)cc2c1ncc1c(=O)n(-c3ccc(C(=O)O)cc3)[nH]c12.
What is the InChIKey of 4-[6-methyl-3-oxo-8-(trifluoromethyl)-1H-pyrazolo[4,3-c]quinolin-2-yl]benzoic acid?
The InChIKey is KFSDTRGZETXFAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12F3N3O3/c1-9-6-11(19(20,21)22)7-13-15(9)23-8-14-16(13)24-25(17(14)26)12-4-2-10(3-5-12)18(27)28/h2-8,24H,1H3,(H,27,28).
What are the key properties of 4-[6-methyl-3-oxo-8-(trifluoromethyl)-1H-pyrazolo[4,3-c]quinolin-2-yl]benzoic acid?
4-[6-methyl-3-oxo-8-(trifluoromethyl)-1H-pyrazolo[4,3-c]quinolin-2-yl]benzoic acid has a molecular weight of 387.32 g/mol, XLogP of 3.89, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-methyl-3-oxo-8-(trifluoromethyl)-1H-pyrazolo[4,3-c]quinolin-2-yl]benzoic acid is sourced from PubChem (CID 10134788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).