4-[5-(4-fluoro-2-methoxyphenyl)-6,7-dihydro-1H-pyrazolo[4,3-g]quinoxalin-8-yl]benzoic acid

C23H19FN4O3 — CID 178011971

IUPAC4-[5-(4-fluoro-2-methoxyphenyl)-6,7-dihydro-1H-pyrazolo[4,3-g]quinoxalin-8-yl]benzoic acid
SMILESCOc1cc(F)ccc1N1CCN(c2ccc(C(=O)O)cc2)c2cc3[nH]ncc3cc21
InChIInChI=1S/C23H19FN4O3/c1-31-22-11-16(24)4-7-19(22)28-9-8-27(17-5-2-14(3-6-17)23(29)30)21-12-18-15(10-20(21)28)13-25-26-18/h2-7,10-13H,8-9H2,1H3,(H,25,26)(H,29,30)
InChIKeyGQNVNMSEFAFJDY-UHFFFAOYSA-N
MW418.43 g/mol
LogP4.70
Rot. Bonds4

About 4-[5-(4-fluoro-2-methoxyphenyl)-6,7-dihydro-1H-pyrazolo[4,3-g]quinoxalin-8-yl]benzoic acid

4-[5-(4-fluoro-2-methoxyphenyl)-6,7-dihydro-1H-pyrazolo[4,3-g]quinoxalin-8-yl]benzoic acid (PubChem CID 178011971) has the molecular formula C23H19FN4O3 and a molecular weight of 418.43 g/mol. Its IUPAC name is 4-[5-(4-fluoro-2-methoxyphenyl)-6,7-dihydro-1H-pyrazolo[4,3-g]quinoxalin-8-yl]benzoic acid.

Molecular Properties

Compound Name4-[5-(4-fluoro-2-methoxyphenyl)-6,7-dihydro-1H-pyrazolo[4,3-g]quinoxalin-8-yl]benzoic acid
PubChem CID178011971
Molecular FormulaC23H19FN4O3
Molecular Weight418.43 g/mol
Exact Mass418.14
IUPAC Name4-[5-(4-fluoro-2-methoxyphenyl)-6,7-dihydro-1H-pyrazolo[4,3-g]quinoxalin-8-yl]benzoic acid
SMILESCOc1cc(F)ccc1N1CCN(c2ccc(C(=O)O)cc2)c2cc3[nH]ncc3cc21
InChIInChI=1S/C23H19FN4O3/c1-31-22-11-16(24)4-7-19(22)28-9-8-27(17-5-2-14(3-6-17)23(29)30)21-12-18-15(10-20(21)28)13-25-26-18/h2-7,10-13H,8-9H2,1H3,(H,25,26)(H,29,30)
InChIKeyGQNVNMSEFAFJDY-UHFFFAOYSA-N
XLogP4.70
TPSA81.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.43
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-[5-(4-fluoro-2-methoxyphenyl)-6,7-dihydro-1H-pyrazolo[4,3-g]quinoxalin-8-yl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[5-(4-fluoro-2-methoxyphenyl)-6,7-dihydro-1H-pyrazolo[4,3-g]quinoxalin-8-yl]benzoic acid?
The IUPAC name of 4-[5-(4-fluoro-2-methoxyphenyl)-6,7-dihydro-1H-pyrazolo[4,3-g]quinoxalin-8-yl]benzoic acid (CID 178011971) is 4-[5-(4-fluoro-2-methoxyphenyl)-6,7-dihydro-1H-pyrazolo[4,3-g]quinoxalin-8-yl]benzoic acid.
What is the SMILES notation for 4-[5-(4-fluoro-2-methoxyphenyl)-6,7-dihydro-1H-pyrazolo[4,3-g]quinoxalin-8-yl]benzoic acid?
The canonical SMILES for 4-[5-(4-fluoro-2-methoxyphenyl)-6,7-dihydro-1H-pyrazolo[4,3-g]quinoxalin-8-yl]benzoic acid is COc1cc(F)ccc1N1CCN(c2ccc(C(=O)O)cc2)c2cc3[nH]ncc3cc21.
What is the InChIKey of 4-[5-(4-fluoro-2-methoxyphenyl)-6,7-dihydro-1H-pyrazolo[4,3-g]quinoxalin-8-yl]benzoic acid?
The InChIKey is GQNVNMSEFAFJDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19FN4O3/c1-31-22-11-16(24)4-7-19(22)28-9-8-27(17-5-2-14(3-6-17)23(29)30)21-12-18-15(10-20(21)28)13-25-26-18/h2-7,10-13H,8-9H2,1H3,(H,25,26)(H,29,30).
What are the key properties of 4-[5-(4-fluoro-2-methoxyphenyl)-6,7-dihydro-1H-pyrazolo[4,3-g]quinoxalin-8-yl]benzoic acid?
4-[5-(4-fluoro-2-methoxyphenyl)-6,7-dihydro-1H-pyrazolo[4,3-g]quinoxalin-8-yl]benzoic acid has a molecular weight of 418.43 g/mol, XLogP of 4.70, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(4-fluoro-2-methoxyphenyl)-6,7-dihydro-1H-pyrazolo[4,3-g]quinoxalin-8-yl]benzoic acid is sourced from PubChem (CID 178011971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).