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

C25H23FN4O2 — CID 178011991

IUPAC4-[5-(4-fluorophenyl)-6-propan-2-yl-6,7-dihydro-1H-pyrazolo[4,3-g]quinoxalin-8-yl]benzoic acid
SMILESCC(C)C1CN(c2ccc(C(=O)O)cc2)c2cc3[nH]ncc3cc2N1c1ccc(F)cc1
InChIInChI=1S/C25H23FN4O2/c1-15(2)24-14-29(19-7-3-16(4-8-19)25(31)32)22-12-21-17(13-27-28-21)11-23(22)30(24)20-9-5-18(26)6-10-20/h3-13,15,24H,14H2,1-2H3,(H,27,28)(H,31,32)
InChIKeySEYBLYBYXKLFRP-UHFFFAOYSA-N
MW430.48 g/mol
LogP5.71
Rot. Bonds4

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

4-[5-(4-fluorophenyl)-6-propan-2-yl-6,7-dihydro-1H-pyrazolo[4,3-g]quinoxalin-8-yl]benzoic acid (PubChem CID 178011991) has the molecular formula C25H23FN4O2 and a molecular weight of 430.48 g/mol. Its IUPAC name is 4-[5-(4-fluorophenyl)-6-propan-2-yl-6,7-dihydro-1H-pyrazolo[4,3-g]quinoxalin-8-yl]benzoic acid.

Molecular Properties

Compound Name4-[5-(4-fluorophenyl)-6-propan-2-yl-6,7-dihydro-1H-pyrazolo[4,3-g]quinoxalin-8-yl]benzoic acid
PubChem CID178011991
Molecular FormulaC25H23FN4O2
Molecular Weight430.48 g/mol
Exact Mass430.18
IUPAC Name4-[5-(4-fluorophenyl)-6-propan-2-yl-6,7-dihydro-1H-pyrazolo[4,3-g]quinoxalin-8-yl]benzoic acid
SMILESCC(C)C1CN(c2ccc(C(=O)O)cc2)c2cc3[nH]ncc3cc2N1c1ccc(F)cc1
InChIInChI=1S/C25H23FN4O2/c1-15(2)24-14-29(19-7-3-16(4-8-19)25(31)32)22-12-21-17(13-27-28-21)11-23(22)30(24)20-9-5-18(26)6-10-20/h3-13,15,24H,14H2,1-2H3,(H,27,28)(H,31,32)
InChIKeySEYBLYBYXKLFRP-UHFFFAOYSA-N
XLogP5.71
TPSA72.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.48
LogP ≤ 55.71
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-propan-2-yl-6,7-dihydro-1H-pyrazolo[4,3-g]quinoxalin-8-yl]benzoic acid?
The IUPAC name of 4-[5-(4-fluorophenyl)-6-propan-2-yl-6,7-dihydro-1H-pyrazolo[4,3-g]quinoxalin-8-yl]benzoic acid (CID 178011991) is 4-[5-(4-fluorophenyl)-6-propan-2-yl-6,7-dihydro-1H-pyrazolo[4,3-g]quinoxalin-8-yl]benzoic acid.
What is the SMILES notation for 4-[5-(4-fluorophenyl)-6-propan-2-yl-6,7-dihydro-1H-pyrazolo[4,3-g]quinoxalin-8-yl]benzoic acid?
The canonical SMILES for 4-[5-(4-fluorophenyl)-6-propan-2-yl-6,7-dihydro-1H-pyrazolo[4,3-g]quinoxalin-8-yl]benzoic acid is CC(C)C1CN(c2ccc(C(=O)O)cc2)c2cc3[nH]ncc3cc2N1c1ccc(F)cc1.
What is the InChIKey of 4-[5-(4-fluorophenyl)-6-propan-2-yl-6,7-dihydro-1H-pyrazolo[4,3-g]quinoxalin-8-yl]benzoic acid?
The InChIKey is SEYBLYBYXKLFRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23FN4O2/c1-15(2)24-14-29(19-7-3-16(4-8-19)25(31)32)22-12-21-17(13-27-28-21)11-23(22)30(24)20-9-5-18(26)6-10-20/h3-13,15,24H,14H2,1-2H3,(H,27,28)(H,31,32).
What are the key properties of 4-[5-(4-fluorophenyl)-6-propan-2-yl-6,7-dihydro-1H-pyrazolo[4,3-g]quinoxalin-8-yl]benzoic acid?
4-[5-(4-fluorophenyl)-6-propan-2-yl-6,7-dihydro-1H-pyrazolo[4,3-g]quinoxalin-8-yl]benzoic acid has a molecular weight of 430.48 g/mol, XLogP of 5.71, 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-propan-2-yl-6,7-dihydro-1H-pyrazolo[4,3-g]quinoxalin-8-yl]benzoic acid is sourced from PubChem (CID 178011991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).