propyl 4-[[3-(3,5-dimethylpyrazol-1-yl)quinoxalin-2-yl]amino]benzoate

C23H23N5O2 — CID 15989853

IUPACpropyl 4-[[3-(3,5-dimethylpyrazol-1-yl)quinoxalin-2-yl]amino]benzoate
SMILESCCCOC(=O)c1ccc(Nc2nc3ccccc3nc2-n2nc(C)cc2C)cc1
InChIInChI=1S/C23H23N5O2/c1-4-13-30-23(29)17-9-11-18(12-10-17)24-21-22(28-16(3)14-15(2)27-28)26-20-8-6-5-7-19(20)25-21/h5-12,14H,4,13H2,1-3H3,(H,24,25)
InChIKeyRHTJHPFDGBMECZ-UHFFFAOYSA-N
MW401.47 g/mol
LogP4.74
Rot. Bonds6

About propyl 4-[[3-(3,5-dimethylpyrazol-1-yl)quinoxalin-2-yl]amino]benzoate

propyl 4-[[3-(3,5-dimethylpyrazol-1-yl)quinoxalin-2-yl]amino]benzoate (PubChem CID 15989853) has the molecular formula C23H23N5O2 and a molecular weight of 401.47 g/mol. Its IUPAC name is propyl 4-[[3-(3,5-dimethylpyrazol-1-yl)quinoxalin-2-yl]amino]benzoate.

Molecular Properties

Compound Namepropyl 4-[[3-(3,5-dimethylpyrazol-1-yl)quinoxalin-2-yl]amino]benzoate
PubChem CID15989853
Molecular FormulaC23H23N5O2
Molecular Weight401.47 g/mol
Exact Mass401.19
IUPAC Namepropyl 4-[[3-(3,5-dimethylpyrazol-1-yl)quinoxalin-2-yl]amino]benzoate
SMILESCCCOC(=O)c1ccc(Nc2nc3ccccc3nc2-n2nc(C)cc2C)cc1
InChIInChI=1S/C23H23N5O2/c1-4-13-30-23(29)17-9-11-18(12-10-17)24-21-22(28-16(3)14-15(2)27-28)26-20-8-6-5-7-19(20)25-21/h5-12,14H,4,13H2,1-3H3,(H,24,25)
InChIKeyRHTJHPFDGBMECZ-UHFFFAOYSA-N
XLogP4.74
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.47
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of propyl 4-[[3-(3,5-dimethylpyrazol-1-yl)quinoxalin-2-yl]amino]benzoate?
The IUPAC name of propyl 4-[[3-(3,5-dimethylpyrazol-1-yl)quinoxalin-2-yl]amino]benzoate (CID 15989853) is propyl 4-[[3-(3,5-dimethylpyrazol-1-yl)quinoxalin-2-yl]amino]benzoate.
What is the SMILES notation for propyl 4-[[3-(3,5-dimethylpyrazol-1-yl)quinoxalin-2-yl]amino]benzoate?
The canonical SMILES for propyl 4-[[3-(3,5-dimethylpyrazol-1-yl)quinoxalin-2-yl]amino]benzoate is CCCOC(=O)c1ccc(Nc2nc3ccccc3nc2-n2nc(C)cc2C)cc1.
What is the InChIKey of propyl 4-[[3-(3,5-dimethylpyrazol-1-yl)quinoxalin-2-yl]amino]benzoate?
The InChIKey is RHTJHPFDGBMECZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5O2/c1-4-13-30-23(29)17-9-11-18(12-10-17)24-21-22(28-16(3)14-15(2)27-28)26-20-8-6-5-7-19(20)25-21/h5-12,14H,4,13H2,1-3H3,(H,24,25).
What are the key properties of propyl 4-[[3-(3,5-dimethylpyrazol-1-yl)quinoxalin-2-yl]amino]benzoate?
propyl 4-[[3-(3,5-dimethylpyrazol-1-yl)quinoxalin-2-yl]amino]benzoate has a molecular weight of 401.47 g/mol, XLogP of 4.74, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 4-[[3-(3,5-dimethylpyrazol-1-yl)quinoxalin-2-yl]amino]benzoate is sourced from PubChem (CID 15989853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).