4-[[6-(2,5-dimethoxyanilino)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]amino]-1,5-dimethyl-2-phenylpyrazol-3-one

C23H22N8O4 — CID 1109901

IUPAC4-[[6-(2,5-dimethoxyanilino)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]amino]-1,5-dimethyl-2-phenylpyrazol-3-one
SMILESCOc1ccc(OC)c(Nc2nc3nonc3nc2Nc2c(C)n(C)n(-c3ccccc3)c2=O)c1
InChIInChI=1S/C23H22N8O4/c1-13-18(23(32)31(30(13)2)14-8-6-5-7-9-14)25-20-19(26-21-22(27-20)29-35-28-21)24-16-12-15(33-3)10-11-17(16)34-4/h5-12H,1-4H3,(H,24,26,28)(H,25,27,29)
InChIKeyBHJLTILUDQNLQN-UHFFFAOYSA-N
MW474.48 g/mol
LogP3.32
Rot. Bonds7

About 4-[[6-(2,5-dimethoxyanilino)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]amino]-1,5-dimethyl-2-phenylpyrazol-3-one

4-[[6-(2,5-dimethoxyanilino)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]amino]-1,5-dimethyl-2-phenylpyrazol-3-one (PubChem CID 1109901) has the molecular formula C23H22N8O4 and a molecular weight of 474.48 g/mol. Its IUPAC name is 4-[[6-(2,5-dimethoxyanilino)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]amino]-1,5-dimethyl-2-phenylpyrazol-3-one.

Molecular Properties

Compound Name4-[[6-(2,5-dimethoxyanilino)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]amino]-1,5-dimethyl-2-phenylpyrazol-3-one
PubChem CID1109901
Molecular FormulaC23H22N8O4
Molecular Weight474.48 g/mol
Exact Mass474.18
IUPAC Name4-[[6-(2,5-dimethoxyanilino)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]amino]-1,5-dimethyl-2-phenylpyrazol-3-one
SMILESCOc1ccc(OC)c(Nc2nc3nonc3nc2Nc2c(C)n(C)n(-c3ccccc3)c2=O)c1
InChIInChI=1S/C23H22N8O4/c1-13-18(23(32)31(30(13)2)14-8-6-5-7-9-14)25-20-19(26-21-22(27-20)29-35-28-21)24-16-12-15(33-3)10-11-17(16)34-4/h5-12H,1-4H3,(H,24,26,28)(H,25,27,29)
InChIKeyBHJLTILUDQNLQN-UHFFFAOYSA-N
XLogP3.32
TPSA134.15 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.48
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze 4-[[6-(2,5-dimethoxyanilino)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]amino]-1,5-dimethyl-2-phenylpyrazol-3-one with MolForge

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Related Compounds

4-[[5-[(1,3-dimethyl-5-oxo-2-phenylpyrazol-4-yl)amino]-[1,2,5]oxadiazolo[3,4-b]pyrazin-6-yl]amino]-1,5-dimethyl-2-phenylpyrazol-3-one
CID 1401387
4-(5-fluoro-2-methoxyanilino)-1,5-dimethyl-2-phenylpyrazol-3-one
CID 110452741
5-N-(2,5-dimethoxyphenyl)-6-N-(2-fluorophenyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine
CID 2869541
1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-(2-methoxy-5-methylphenyl)urea
CID 22430421
2-N,3-N-bis(2,5-dimethoxyphenyl)benzo[g]quinoxaline-2,3-diamine
CID 70166799
4-[[3-(3,4-dichloroanilino)quinoxalin-2-yl]amino]-1,5-dimethyl-2-phenylpyrazol-3-one
CID 23824939
N-(2,5-dimethoxyphenyl)-5-(4-methylpiperidin-1-yl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-6-amine
CID 1367189
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-(4-methoxyphenyl)propanamide
CID 1497145
(2R)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(6-methoxynaphthalen-2-yl)propanamide
CID 95247392
4-[[5-(4-methoxyanilino)-1,3,4-oxadiazol-2-yl]methylamino]-1,5-dimethyl-2-phenylpyrazol-3-one
CID 57391187
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-(4-methoxyphenyl)-5-methylthiophene-2-carboxamide
CID 35807692
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3,4,5-trimethoxybenzamide
CID 981598

Frequently Asked Questions

What is the IUPAC name of 4-[[6-(2,5-dimethoxyanilino)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]amino]-1,5-dimethyl-2-phenylpyrazol-3-one?
The IUPAC name of 4-[[6-(2,5-dimethoxyanilino)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]amino]-1,5-dimethyl-2-phenylpyrazol-3-one (CID 1109901) is 4-[[6-(2,5-dimethoxyanilino)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]amino]-1,5-dimethyl-2-phenylpyrazol-3-one.
What is the SMILES notation for 4-[[6-(2,5-dimethoxyanilino)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]amino]-1,5-dimethyl-2-phenylpyrazol-3-one?
The canonical SMILES for 4-[[6-(2,5-dimethoxyanilino)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]amino]-1,5-dimethyl-2-phenylpyrazol-3-one is COc1ccc(OC)c(Nc2nc3nonc3nc2Nc2c(C)n(C)n(-c3ccccc3)c2=O)c1.
What is the InChIKey of 4-[[6-(2,5-dimethoxyanilino)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]amino]-1,5-dimethyl-2-phenylpyrazol-3-one?
The InChIKey is BHJLTILUDQNLQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N8O4/c1-13-18(23(32)31(30(13)2)14-8-6-5-7-9-14)25-20-19(26-21-22(27-20)29-35-28-21)24-16-12-15(33-3)10-11-17(16)34-4/h5-12H,1-4H3,(H,24,26,28)(H,25,27,29).
What are the key properties of 4-[[6-(2,5-dimethoxyanilino)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]amino]-1,5-dimethyl-2-phenylpyrazol-3-one?
4-[[6-(2,5-dimethoxyanilino)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]amino]-1,5-dimethyl-2-phenylpyrazol-3-one has a molecular weight of 474.48 g/mol, XLogP of 3.32, 7 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-(2,5-dimethoxyanilino)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]amino]-1,5-dimethyl-2-phenylpyrazol-3-one is sourced from PubChem (CID 1109901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).