1-hydroxy-2-(4-methoxyphenyl)-N-(4-methylphenyl)-4,6-dinitroindazol-3-imine;methanol

C22H21N5O7 — CID 21179214

IUPAC1-hydroxy-2-(4-methoxyphenyl)-N-(4-methylphenyl)-4,6-dinitroindazol-3-imine;methanol
SMILESCO.COc1ccc(-n2/c(=N\c3ccc(C)cc3)c3c([N+](=O)[O-])cc([N+](=O)[O-])cc3n2O)cc1
InChIInChI=1S/C21H17N5O6.CH4O/c1-13-3-5-14(6-4-13)22-21-20-18(11-16(25(28)29)12-19(20)26(30)31)24(27)23(21)15-7-9-17(32-2)10-8-15;1-2/h3-12,27H,1-2H3;2H,1H3/b22-21-;
InChIKeyNXUQGCCCJYUQOE-SVXKRPBISA-N
MW467.44 g/mol
LogP3.64
Rot. Bonds5

About 1-hydroxy-2-(4-methoxyphenyl)-N-(4-methylphenyl)-4,6-dinitroindazol-3-imine;methanol

1-hydroxy-2-(4-methoxyphenyl)-N-(4-methylphenyl)-4,6-dinitroindazol-3-imine;methanol (PubChem CID 21179214) has the molecular formula C22H21N5O7 and a molecular weight of 467.44 g/mol. Its IUPAC name is 1-hydroxy-2-(4-methoxyphenyl)-N-(4-methylphenyl)-4,6-dinitroindazol-3-imine;methanol.

Molecular Properties

Compound Name1-hydroxy-2-(4-methoxyphenyl)-N-(4-methylphenyl)-4,6-dinitroindazol-3-imine;methanol
PubChem CID21179214
Molecular FormulaC22H21N5O7
Molecular Weight467.44 g/mol
Exact Mass467.14
IUPAC Name1-hydroxy-2-(4-methoxyphenyl)-N-(4-methylphenyl)-4,6-dinitroindazol-3-imine;methanol
SMILESCO.COc1ccc(-n2/c(=N\c3ccc(C)cc3)c3c([N+](=O)[O-])cc([N+](=O)[O-])cc3n2O)cc1
InChIInChI=1S/C21H17N5O6.CH4O/c1-13-3-5-14(6-4-13)22-21-20-18(11-16(25(28)29)12-19(20)26(30)31)24(27)23(21)15-7-9-17(32-2)10-8-15;1-2/h3-12,27H,1-2H3;2H,1H3/b22-21-;
InChIKeyNXUQGCCCJYUQOE-SVXKRPBISA-N
XLogP3.64
TPSA158.19 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.44
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-hydroxy-N,2-bis(4-methoxyphenyl)-4,6-dinitroindazol-3-imine
CID 2317924
methyl 1-(4-methylphenyl)-4,6-dinitroindazole-3-carboxylate
CID 10893635
N,N'-bis(4-methoxyphenyl)-N-(2,4,6-trinitrophenyl)methanimidamide
CID 4779477
2-(4-methoxyphenyl)-7-methylimidazo[1,2-a]pyridine;2,4,6-trinitrophenol
CID 19234074
N-(2,4-dinitrophenyl)sulfanyl-N-(4-methoxyphenyl)-N'-(4-methylphenyl)benzenecarboximidamide
CID 4653810
1-(4-methylphenyl)-4,6-dinitroindazole
CID 3981439
1-(4-methoxyphenyl)-4-(3-methyl-4-nitrophenyl)piperazine
CID 58723413
1-(4-methoxyphenyl)-2-(4-methylphenyl)-7-nitroimidazo[2,1-b][1,3]benzothiazole
CID 46855990
2-(4-methylphenyl)-1,3,5-trinitrobenzene
CID 22342000
1-(4-methoxyphenyl)-3-(4-nitrophenyl)pyrrole-2,5-diol
CID 91899191
1,2-bis[(4-methoxyphenyl)sulfonyl]-3,5-dinitrobenzene
CID 15808495
(4-methoxyphenyl)-(4-nitrophenyl)imino-oxidoazanium
CID 15151138

Frequently Asked Questions

What is the IUPAC name of 1-hydroxy-2-(4-methoxyphenyl)-N-(4-methylphenyl)-4,6-dinitroindazol-3-imine;methanol?
The IUPAC name of 1-hydroxy-2-(4-methoxyphenyl)-N-(4-methylphenyl)-4,6-dinitroindazol-3-imine;methanol (CID 21179214) is 1-hydroxy-2-(4-methoxyphenyl)-N-(4-methylphenyl)-4,6-dinitroindazol-3-imine;methanol.
What is the SMILES notation for 1-hydroxy-2-(4-methoxyphenyl)-N-(4-methylphenyl)-4,6-dinitroindazol-3-imine;methanol?
The canonical SMILES for 1-hydroxy-2-(4-methoxyphenyl)-N-(4-methylphenyl)-4,6-dinitroindazol-3-imine;methanol is CO.COc1ccc(-n2/c(=N\c3ccc(C)cc3)c3c([N+](=O)[O-])cc([N+](=O)[O-])cc3n2O)cc1.
What is the InChIKey of 1-hydroxy-2-(4-methoxyphenyl)-N-(4-methylphenyl)-4,6-dinitroindazol-3-imine;methanol?
The InChIKey is NXUQGCCCJYUQOE-SVXKRPBISA-N. The full InChI is InChI=1S/C21H17N5O6.CH4O/c1-13-3-5-14(6-4-13)22-21-20-18(11-16(25(28)29)12-19(20)26(30)31)24(27)23(21)15-7-9-17(32-2)10-8-15;1-2/h3-12,27H,1-2H3;2H,1H3/b22-21-;.
What are the key properties of 1-hydroxy-2-(4-methoxyphenyl)-N-(4-methylphenyl)-4,6-dinitroindazol-3-imine;methanol?
1-hydroxy-2-(4-methoxyphenyl)-N-(4-methylphenyl)-4,6-dinitroindazol-3-imine;methanol has a molecular weight of 467.44 g/mol, XLogP of 3.64, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxy-2-(4-methoxyphenyl)-N-(4-methylphenyl)-4,6-dinitroindazol-3-imine;methanol is sourced from PubChem (CID 21179214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).