1,5-dimethyl-4-[[3-(4-methylanilino)quinoxalin-2-yl]amino]-2-phenylpyrazol-3-one

C26H24N6O — CID 4829608

IUPAC1,5-dimethyl-4-[[3-(4-methylanilino)quinoxalin-2-yl]amino]-2-phenylpyrazol-3-one
SMILESCc1ccc(Nc2nc3ccccc3nc2Nc2c(C)n(C)n(-c3ccccc3)c2=O)cc1
InChIInChI=1S/C26H24N6O/c1-17-13-15-19(16-14-17)27-24-25(29-22-12-8-7-11-21(22)28-24)30-23-18(2)31(3)32(26(23)33)20-9-5-4-6-10-20/h4-16H,1-3H3,(H,27,28)(H,29,30)
InChIKeySWFUKDURISQBEP-UHFFFAOYSA-N
MW436.52 g/mol
LogP5.22
Rot. Bonds5

About 1,5-dimethyl-4-[[3-(4-methylanilino)quinoxalin-2-yl]amino]-2-phenylpyrazol-3-one

1,5-dimethyl-4-[[3-(4-methylanilino)quinoxalin-2-yl]amino]-2-phenylpyrazol-3-one (PubChem CID 4829608) has the molecular formula C26H24N6O and a molecular weight of 436.52 g/mol. Its IUPAC name is 1,5-dimethyl-4-[[3-(4-methylanilino)quinoxalin-2-yl]amino]-2-phenylpyrazol-3-one.

Molecular Properties

Compound Name1,5-dimethyl-4-[[3-(4-methylanilino)quinoxalin-2-yl]amino]-2-phenylpyrazol-3-one
PubChem CID4829608
Molecular FormulaC26H24N6O
Molecular Weight436.52 g/mol
Exact Mass436.20
IUPAC Name1,5-dimethyl-4-[[3-(4-methylanilino)quinoxalin-2-yl]amino]-2-phenylpyrazol-3-one
SMILESCc1ccc(Nc2nc3ccccc3nc2Nc2c(C)n(C)n(-c3ccccc3)c2=O)cc1
InChIInChI=1S/C26H24N6O/c1-17-13-15-19(16-14-17)27-24-25(29-22-12-8-7-11-21(22)28-24)30-23-18(2)31(3)32(26(23)33)20-9-5-4-6-10-20/h4-16H,1-3H3,(H,27,28)(H,29,30)
InChIKeySWFUKDURISQBEP-UHFFFAOYSA-N
XLogP5.22
TPSA76.77 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.52
LogP ≤ 55.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1,5-dimethyl-4-[[3-(4-methylanilino)quinoxalin-2-yl]amino]-2-phenylpyrazol-3-one?
The IUPAC name of 1,5-dimethyl-4-[[3-(4-methylanilino)quinoxalin-2-yl]amino]-2-phenylpyrazol-3-one (CID 4829608) is 1,5-dimethyl-4-[[3-(4-methylanilino)quinoxalin-2-yl]amino]-2-phenylpyrazol-3-one.
What is the SMILES notation for 1,5-dimethyl-4-[[3-(4-methylanilino)quinoxalin-2-yl]amino]-2-phenylpyrazol-3-one?
The canonical SMILES for 1,5-dimethyl-4-[[3-(4-methylanilino)quinoxalin-2-yl]amino]-2-phenylpyrazol-3-one is Cc1ccc(Nc2nc3ccccc3nc2Nc2c(C)n(C)n(-c3ccccc3)c2=O)cc1.
What is the InChIKey of 1,5-dimethyl-4-[[3-(4-methylanilino)quinoxalin-2-yl]amino]-2-phenylpyrazol-3-one?
The InChIKey is SWFUKDURISQBEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N6O/c1-17-13-15-19(16-14-17)27-24-25(29-22-12-8-7-11-21(22)28-24)30-23-18(2)31(3)32(26(23)33)20-9-5-4-6-10-20/h4-16H,1-3H3,(H,27,28)(H,29,30).
What are the key properties of 1,5-dimethyl-4-[[3-(4-methylanilino)quinoxalin-2-yl]amino]-2-phenylpyrazol-3-one?
1,5-dimethyl-4-[[3-(4-methylanilino)quinoxalin-2-yl]amino]-2-phenylpyrazol-3-one has a molecular weight of 436.52 g/mol, XLogP of 5.22, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-dimethyl-4-[[3-(4-methylanilino)quinoxalin-2-yl]amino]-2-phenylpyrazol-3-one is sourced from PubChem (CID 4829608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).