4-[5-(4-fluorophenyl)-7-oxo-1,6-dihydropyrazolo[4,3-g]quinoxalin-8-yl]benzoic acid

C22H15FN4O3 — CID 178012120

IUPAC4-[5-(4-fluorophenyl)-7-oxo-1,6-dihydropyrazolo[4,3-g]quinoxalin-8-yl]benzoic acid
SMILESO=C(O)c1ccc(N2C(=O)CN(c3ccc(F)cc3)c3cc4cn[nH]c4cc32)cc1
InChIInChI=1S/C22H15FN4O3/c23-15-3-7-16(8-4-15)26-12-21(28)27(17-5-1-13(2-6-17)22(29)30)20-10-18-14(9-19(20)26)11-24-25-18/h1-11H,12H2,(H,24,25)(H,29,30)
InChIKeyTYMQKQRQSAOBFF-UHFFFAOYSA-N
MW402.39 g/mol
LogP4.22
Rot. Bonds3

About 4-[5-(4-fluorophenyl)-7-oxo-1,6-dihydropyrazolo[4,3-g]quinoxalin-8-yl]benzoic acid

4-[5-(4-fluorophenyl)-7-oxo-1,6-dihydropyrazolo[4,3-g]quinoxalin-8-yl]benzoic acid (PubChem CID 178012120) has the molecular formula C22H15FN4O3 and a molecular weight of 402.39 g/mol. Its IUPAC name is 4-[5-(4-fluorophenyl)-7-oxo-1,6-dihydropyrazolo[4,3-g]quinoxalin-8-yl]benzoic acid.

Molecular Properties

Compound Name4-[5-(4-fluorophenyl)-7-oxo-1,6-dihydropyrazolo[4,3-g]quinoxalin-8-yl]benzoic acid
PubChem CID178012120
Molecular FormulaC22H15FN4O3
Molecular Weight402.39 g/mol
Exact Mass402.11
IUPAC Name4-[5-(4-fluorophenyl)-7-oxo-1,6-dihydropyrazolo[4,3-g]quinoxalin-8-yl]benzoic acid
SMILESO=C(O)c1ccc(N2C(=O)CN(c3ccc(F)cc3)c3cc4cn[nH]c4cc32)cc1
InChIInChI=1S/C22H15FN4O3/c23-15-3-7-16(8-4-15)26-12-21(28)27(17-5-1-13(2-6-17)22(29)30)20-10-18-14(9-19(20)26)11-24-25-18/h1-11H,12H2,(H,24,25)(H,29,30)
InChIKeyTYMQKQRQSAOBFF-UHFFFAOYSA-N
XLogP4.22
TPSA89.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.39
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[5-(4-fluorophenyl)spiro[1,7-dihydropyrazolo[4,3-g]quinoxaline-6,1'-cyclopentane]-8-yl]benzoic acid
CID 178012108
4-[(6R)-5-(4-fluorophenyl)-6-(hydroxymethyl)-6-methyl-1,7-dihydropyrazolo[4,3-g]quinoxalin-8-yl]benzoic acid
CID 178012065
4-[7-amino-4-(4-fluorophenyl)-6-methanimidoyl-3-oxo-2H-quinoxalin-1-yl]benzoic acid
CID 178011975
4-[5-(2,2-difluoro-1,3-benzodioxol-5-yl)-6,6-dimethyl-1,7-dihydropyrazolo[4,3-g]quinoxalin-8-yl]benzoic acid
CID 178012072
4-[5-(4-fluorophenyl)-6-trimethylsilyl-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid
CID 155640255
4-[5-(4-fluorophenyl)-6-(3-methyloxetan-3-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid
CID 155285051
4-[5-(4-fluorophenyl)-6-(8-oxabicyclo[3.2.1]octan-3-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid
CID 155285144
4-[5-(4-fluorophenyl)-6-(propan-2-yloxymethyl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid
CID 155318060
4-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]-3-methylbenzoic acid
CID 155318007
4-[9-fluoro-5-[4-fluoro-3-(trifluoromethyl)phenyl]-6,6-dimethyl-1,7-dihydropyrazolo[4,3-g]quinoxalin-8-yl]benzoic acid
CID 178012103
4-chloro-3-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid
CID 155318021
4-[5-(2-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid
CID 155285092

Frequently Asked Questions

What is the IUPAC name of 4-[5-(4-fluorophenyl)-7-oxo-1,6-dihydropyrazolo[4,3-g]quinoxalin-8-yl]benzoic acid?
The IUPAC name of 4-[5-(4-fluorophenyl)-7-oxo-1,6-dihydropyrazolo[4,3-g]quinoxalin-8-yl]benzoic acid (CID 178012120) is 4-[5-(4-fluorophenyl)-7-oxo-1,6-dihydropyrazolo[4,3-g]quinoxalin-8-yl]benzoic acid.
What is the SMILES notation for 4-[5-(4-fluorophenyl)-7-oxo-1,6-dihydropyrazolo[4,3-g]quinoxalin-8-yl]benzoic acid?
The canonical SMILES for 4-[5-(4-fluorophenyl)-7-oxo-1,6-dihydropyrazolo[4,3-g]quinoxalin-8-yl]benzoic acid is O=C(O)c1ccc(N2C(=O)CN(c3ccc(F)cc3)c3cc4cn[nH]c4cc32)cc1.
What is the InChIKey of 4-[5-(4-fluorophenyl)-7-oxo-1,6-dihydropyrazolo[4,3-g]quinoxalin-8-yl]benzoic acid?
The InChIKey is TYMQKQRQSAOBFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15FN4O3/c23-15-3-7-16(8-4-15)26-12-21(28)27(17-5-1-13(2-6-17)22(29)30)20-10-18-14(9-19(20)26)11-24-25-18/h1-11H,12H2,(H,24,25)(H,29,30).
What are the key properties of 4-[5-(4-fluorophenyl)-7-oxo-1,6-dihydropyrazolo[4,3-g]quinoxalin-8-yl]benzoic acid?
4-[5-(4-fluorophenyl)-7-oxo-1,6-dihydropyrazolo[4,3-g]quinoxalin-8-yl]benzoic acid has a molecular weight of 402.39 g/mol, XLogP of 4.22, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(4-fluorophenyl)-7-oxo-1,6-dihydropyrazolo[4,3-g]quinoxalin-8-yl]benzoic acid is sourced from PubChem (CID 178012120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).