4-[3-oxo-4-(2,4,5-trifluorophenyl)-1H-pyrazolo[4,3-c]quinolin-2-yl]benzoic acid

C23H12F3N3O3 — CID 58601134

IUPAC4-[3-oxo-4-(2,4,5-trifluorophenyl)-1H-pyrazolo[4,3-c]quinolin-2-yl]benzoic acid
SMILESO=C(O)c1ccc(-n2[nH]c3c(c(-c4cc(F)c(F)cc4F)nc4ccccc43)c2=O)cc1
InChIInChI=1S/C23H12F3N3O3/c24-15-10-17(26)16(25)9-14(15)20-19-21(13-3-1-2-4-18(13)27-20)28-29(22(19)30)12-7-5-11(6-8-12)23(31)32/h1-10,28H,(H,31,32)
InChIKeyQXYAAHAMZWEHJD-UHFFFAOYSA-N
MW435.36 g/mol
LogP4.65
Rot. Bonds3

About 4-[3-oxo-4-(2,4,5-trifluorophenyl)-1H-pyrazolo[4,3-c]quinolin-2-yl]benzoic acid

4-[3-oxo-4-(2,4,5-trifluorophenyl)-1H-pyrazolo[4,3-c]quinolin-2-yl]benzoic acid (PubChem CID 58601134) has the molecular formula C23H12F3N3O3 and a molecular weight of 435.36 g/mol. Its IUPAC name is 4-[3-oxo-4-(2,4,5-trifluorophenyl)-1H-pyrazolo[4,3-c]quinolin-2-yl]benzoic acid.

Molecular Properties

Compound Name4-[3-oxo-4-(2,4,5-trifluorophenyl)-1H-pyrazolo[4,3-c]quinolin-2-yl]benzoic acid
PubChem CID58601134
Molecular FormulaC23H12F3N3O3
Molecular Weight435.36 g/mol
Exact Mass435.08
IUPAC Name4-[3-oxo-4-(2,4,5-trifluorophenyl)-1H-pyrazolo[4,3-c]quinolin-2-yl]benzoic acid
SMILESO=C(O)c1ccc(-n2[nH]c3c(c(-c4cc(F)c(F)cc4F)nc4ccccc43)c2=O)cc1
InChIInChI=1S/C23H12F3N3O3/c24-15-10-17(26)16(25)9-14(15)20-19-21(13-3-1-2-4-18(13)27-20)28-29(22(19)30)12-7-5-11(6-8-12)23(31)32/h1-10,28H,(H,31,32)
InChIKeyQXYAAHAMZWEHJD-UHFFFAOYSA-N
XLogP4.65
TPSA87.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.36
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_65_B(7)', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[3-oxo-4-(2,4,5-trifluorophenyl)-1H-pyrazolo[4,3-c]quinolin-2-yl]benzoic acid?
The IUPAC name of 4-[3-oxo-4-(2,4,5-trifluorophenyl)-1H-pyrazolo[4,3-c]quinolin-2-yl]benzoic acid (CID 58601134) is 4-[3-oxo-4-(2,4,5-trifluorophenyl)-1H-pyrazolo[4,3-c]quinolin-2-yl]benzoic acid.
What is the SMILES notation for 4-[3-oxo-4-(2,4,5-trifluorophenyl)-1H-pyrazolo[4,3-c]quinolin-2-yl]benzoic acid?
The canonical SMILES for 4-[3-oxo-4-(2,4,5-trifluorophenyl)-1H-pyrazolo[4,3-c]quinolin-2-yl]benzoic acid is O=C(O)c1ccc(-n2[nH]c3c(c(-c4cc(F)c(F)cc4F)nc4ccccc43)c2=O)cc1.
What is the InChIKey of 4-[3-oxo-4-(2,4,5-trifluorophenyl)-1H-pyrazolo[4,3-c]quinolin-2-yl]benzoic acid?
The InChIKey is QXYAAHAMZWEHJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H12F3N3O3/c24-15-10-17(26)16(25)9-14(15)20-19-21(13-3-1-2-4-18(13)27-20)28-29(22(19)30)12-7-5-11(6-8-12)23(31)32/h1-10,28H,(H,31,32).
What are the key properties of 4-[3-oxo-4-(2,4,5-trifluorophenyl)-1H-pyrazolo[4,3-c]quinolin-2-yl]benzoic acid?
4-[3-oxo-4-(2,4,5-trifluorophenyl)-1H-pyrazolo[4,3-c]quinolin-2-yl]benzoic acid has a molecular weight of 435.36 g/mol, XLogP of 4.65, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-oxo-4-(2,4,5-trifluorophenyl)-1H-pyrazolo[4,3-c]quinolin-2-yl]benzoic acid is sourced from PubChem (CID 58601134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).