3-[5-(4-fluorophenyl)-9-methyl-6-propan-2-yl-1H-pyrazolo[4,3-g]quinolin-7-yl]benzoic acid

C27H22FN3O2 — CID 156879519

IUPAC3-[5-(4-fluorophenyl)-9-methyl-6-propan-2-yl-1H-pyrazolo[4,3-g]quinolin-7-yl]benzoic acid
SMILESCc1c2nc(-c3cccc(C(=O)O)c3)c(C(C)C)c(-c3ccc(F)cc3)c2cc2cn[nH]c12
InChIInChI=1S/C27H22FN3O2/c1-14(2)22-23(16-7-9-20(28)10-8-16)21-12-19-13-29-31-24(19)15(3)25(21)30-26(22)17-5-4-6-18(11-17)27(32)33/h4-14H,1-3H3,(H,29,31)(H,32,33)
InChIKeyJFJGIRPIBOAKPM-UHFFFAOYSA-N
MW439.49 g/mol
LogP6.71
Rot. Bonds4

About 3-[5-(4-fluorophenyl)-9-methyl-6-propan-2-yl-1H-pyrazolo[4,3-g]quinolin-7-yl]benzoic acid

3-[5-(4-fluorophenyl)-9-methyl-6-propan-2-yl-1H-pyrazolo[4,3-g]quinolin-7-yl]benzoic acid (PubChem CID 156879519) has the molecular formula C27H22FN3O2 and a molecular weight of 439.49 g/mol. Its IUPAC name is 3-[5-(4-fluorophenyl)-9-methyl-6-propan-2-yl-1H-pyrazolo[4,3-g]quinolin-7-yl]benzoic acid.

Molecular Properties

Compound Name3-[5-(4-fluorophenyl)-9-methyl-6-propan-2-yl-1H-pyrazolo[4,3-g]quinolin-7-yl]benzoic acid
PubChem CID156879519
Molecular FormulaC27H22FN3O2
Molecular Weight439.49 g/mol
Exact Mass439.17
IUPAC Name3-[5-(4-fluorophenyl)-9-methyl-6-propan-2-yl-1H-pyrazolo[4,3-g]quinolin-7-yl]benzoic acid
SMILESCc1c2nc(-c3cccc(C(=O)O)c3)c(C(C)C)c(-c3ccc(F)cc3)c2cc2cn[nH]c12
InChIInChI=1S/C27H22FN3O2/c1-14(2)22-23(16-7-9-20(28)10-8-16)21-12-19-13-29-31-24(19)15(3)25(21)30-26(22)17-5-4-6-18(11-17)27(32)33/h4-14H,1-3H3,(H,29,31)(H,32,33)
InChIKeyJFJGIRPIBOAKPM-UHFFFAOYSA-N
XLogP6.71
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.49
LogP ≤ 56.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(4-fluorophenyl)-9-methyl-6-propan-2-yl-1H-pyrazolo[4,3-g]quinolin-7-yl]benzoic acid?
The IUPAC name of 3-[5-(4-fluorophenyl)-9-methyl-6-propan-2-yl-1H-pyrazolo[4,3-g]quinolin-7-yl]benzoic acid (CID 156879519) is 3-[5-(4-fluorophenyl)-9-methyl-6-propan-2-yl-1H-pyrazolo[4,3-g]quinolin-7-yl]benzoic acid.
What is the SMILES notation for 3-[5-(4-fluorophenyl)-9-methyl-6-propan-2-yl-1H-pyrazolo[4,3-g]quinolin-7-yl]benzoic acid?
The canonical SMILES for 3-[5-(4-fluorophenyl)-9-methyl-6-propan-2-yl-1H-pyrazolo[4,3-g]quinolin-7-yl]benzoic acid is Cc1c2nc(-c3cccc(C(=O)O)c3)c(C(C)C)c(-c3ccc(F)cc3)c2cc2cn[nH]c12.
What is the InChIKey of 3-[5-(4-fluorophenyl)-9-methyl-6-propan-2-yl-1H-pyrazolo[4,3-g]quinolin-7-yl]benzoic acid?
The InChIKey is JFJGIRPIBOAKPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22FN3O2/c1-14(2)22-23(16-7-9-20(28)10-8-16)21-12-19-13-29-31-24(19)15(3)25(21)30-26(22)17-5-4-6-18(11-17)27(32)33/h4-14H,1-3H3,(H,29,31)(H,32,33).
What are the key properties of 3-[5-(4-fluorophenyl)-9-methyl-6-propan-2-yl-1H-pyrazolo[4,3-g]quinolin-7-yl]benzoic acid?
3-[5-(4-fluorophenyl)-9-methyl-6-propan-2-yl-1H-pyrazolo[4,3-g]quinolin-7-yl]benzoic acid has a molecular weight of 439.49 g/mol, XLogP of 6.71, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(4-fluorophenyl)-9-methyl-6-propan-2-yl-1H-pyrazolo[4,3-g]quinolin-7-yl]benzoic acid is sourced from PubChem (CID 156879519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).