4-[5-(4-fluorophenyl)-6-methoxy-1H-pyrazolo[4,3-g]quinolin-7-yl]benzoic acid

C24H16FN3O3 — CID 156879861

IUPAC4-[5-(4-fluorophenyl)-6-methoxy-1H-pyrazolo[4,3-g]quinolin-7-yl]benzoic acid
SMILESCOc1c(-c2ccc(C(=O)O)cc2)nc2cc3[nH]ncc3cc2c1-c1ccc(F)cc1
InChIInChI=1S/C24H16FN3O3/c1-31-23-21(13-6-8-17(25)9-7-13)18-10-16-12-26-28-19(16)11-20(18)27-22(23)14-2-4-15(5-3-14)24(29)30/h2-12H,1H3,(H,26,28)(H,29,30)
InChIKeyAZCLVPFTJLSUQD-UHFFFAOYSA-N
MW413.41 g/mol
LogP5.29
Rot. Bonds4

About 4-[5-(4-fluorophenyl)-6-methoxy-1H-pyrazolo[4,3-g]quinolin-7-yl]benzoic acid

4-[5-(4-fluorophenyl)-6-methoxy-1H-pyrazolo[4,3-g]quinolin-7-yl]benzoic acid (PubChem CID 156879861) has the molecular formula C24H16FN3O3 and a molecular weight of 413.41 g/mol. Its IUPAC name is 4-[5-(4-fluorophenyl)-6-methoxy-1H-pyrazolo[4,3-g]quinolin-7-yl]benzoic acid.

Molecular Properties

Compound Name4-[5-(4-fluorophenyl)-6-methoxy-1H-pyrazolo[4,3-g]quinolin-7-yl]benzoic acid
PubChem CID156879861
Molecular FormulaC24H16FN3O3
Molecular Weight413.41 g/mol
Exact Mass413.12
IUPAC Name4-[5-(4-fluorophenyl)-6-methoxy-1H-pyrazolo[4,3-g]quinolin-7-yl]benzoic acid
SMILESCOc1c(-c2ccc(C(=O)O)cc2)nc2cc3[nH]ncc3cc2c1-c1ccc(F)cc1
InChIInChI=1S/C24H16FN3O3/c1-31-23-21(13-6-8-17(25)9-7-13)18-10-16-12-26-28-19(16)11-20(18)27-22(23)14-2-4-15(5-3-14)24(29)30/h2-12H,1H3,(H,26,28)(H,29,30)
InChIKeyAZCLVPFTJLSUQD-UHFFFAOYSA-N
XLogP5.29
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.41
LogP ≤ 55.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(4-fluorophenyl)-6-methoxy-1H-pyrazolo[4,3-g]quinolin-7-yl]benzoic acid?
The IUPAC name of 4-[5-(4-fluorophenyl)-6-methoxy-1H-pyrazolo[4,3-g]quinolin-7-yl]benzoic acid (CID 156879861) is 4-[5-(4-fluorophenyl)-6-methoxy-1H-pyrazolo[4,3-g]quinolin-7-yl]benzoic acid.
What is the SMILES notation for 4-[5-(4-fluorophenyl)-6-methoxy-1H-pyrazolo[4,3-g]quinolin-7-yl]benzoic acid?
The canonical SMILES for 4-[5-(4-fluorophenyl)-6-methoxy-1H-pyrazolo[4,3-g]quinolin-7-yl]benzoic acid is COc1c(-c2ccc(C(=O)O)cc2)nc2cc3[nH]ncc3cc2c1-c1ccc(F)cc1.
What is the InChIKey of 4-[5-(4-fluorophenyl)-6-methoxy-1H-pyrazolo[4,3-g]quinolin-7-yl]benzoic acid?
The InChIKey is AZCLVPFTJLSUQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16FN3O3/c1-31-23-21(13-6-8-17(25)9-7-13)18-10-16-12-26-28-19(16)11-20(18)27-22(23)14-2-4-15(5-3-14)24(29)30/h2-12H,1H3,(H,26,28)(H,29,30).
What are the key properties of 4-[5-(4-fluorophenyl)-6-methoxy-1H-pyrazolo[4,3-g]quinolin-7-yl]benzoic acid?
4-[5-(4-fluorophenyl)-6-methoxy-1H-pyrazolo[4,3-g]quinolin-7-yl]benzoic acid has a molecular weight of 413.41 g/mol, XLogP of 5.29, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(4-fluorophenyl)-6-methoxy-1H-pyrazolo[4,3-g]quinolin-7-yl]benzoic acid is sourced from PubChem (CID 156879861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).