4-chloro-2-[(Z)-[[4-(3,5-dimethylpyrazol-1-yl)-6-(4-methylanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-6-methoxyphenol

C23H23ClN8O2 — CID 135910493

IUPAC4-chloro-2-[(Z)-[[4-(3,5-dimethylpyrazol-1-yl)-6-(4-methylanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-6-methoxyphenol
SMILESCOc1cc(Cl)cc(/C=N\Nc2nc(Nc3ccc(C)cc3)nc(-n3nc(C)cc3C)n2)c1O
InChIInChI=1S/C23H23ClN8O2/c1-13-5-7-18(8-6-13)26-21-27-22(29-23(28-21)32-15(3)9-14(2)31-32)30-25-12-16-10-17(24)11-19(34-4)20(16)33/h5-12,33H,1-4H3,(H2,26,27,28,29,30)/b25-12-
InChIKeyANFDXHCBJGGYLM-ROTLSHHCSA-N
MW478.94 g/mol
LogP4.54
Rot. Bonds7

About 4-chloro-2-[(Z)-[[4-(3,5-dimethylpyrazol-1-yl)-6-(4-methylanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-6-methoxyphenol

4-chloro-2-[(Z)-[[4-(3,5-dimethylpyrazol-1-yl)-6-(4-methylanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-6-methoxyphenol (PubChem CID 135910493) has the molecular formula C23H23ClN8O2 and a molecular weight of 478.94 g/mol. Its IUPAC name is 4-chloro-2-[(Z)-[[4-(3,5-dimethylpyrazol-1-yl)-6-(4-methylanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-6-methoxyphenol.

Molecular Properties

Compound Name4-chloro-2-[(Z)-[[4-(3,5-dimethylpyrazol-1-yl)-6-(4-methylanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-6-methoxyphenol
PubChem CID135910493
Molecular FormulaC23H23ClN8O2
Molecular Weight478.94 g/mol
Exact Mass478.16
IUPAC Name4-chloro-2-[(Z)-[[4-(3,5-dimethylpyrazol-1-yl)-6-(4-methylanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-6-methoxyphenol
SMILESCOc1cc(Cl)cc(/C=N\Nc2nc(Nc3ccc(C)cc3)nc(-n3nc(C)cc3C)n2)c1O
InChIInChI=1S/C23H23ClN8O2/c1-13-5-7-18(8-6-13)26-21-27-22(29-23(28-21)32-15(3)9-14(2)31-32)30-25-12-16-10-17(24)11-19(34-4)20(16)33/h5-12,33H,1-4H3,(H2,26,27,28,29,30)/b25-12-
InChIKeyANFDXHCBJGGYLM-ROTLSHHCSA-N
XLogP4.54
TPSA122.37 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.94
LogP ≤ 54.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-bromo-4-chloro-6-[[[4-(3,5-dimethylpyrazol-1-yl)-6-(4-methylanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenol
CID 5203294
4-bromo-2-[(E)-[[4-(4-bromoanilino)-6-(3,5-dimethylpyrazol-1-yl)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-6-methoxyphenol
CID 135606939
4-bromo-2-[(Z)-[[4-(4-bromoanilino)-6-(3,5-dimethylpyrazol-1-yl)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-6-methoxyphenol
CID 136915692
2-[(Z)-[[4-anilino-6-(3,5-dimethylpyrazol-1-yl)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-6-methoxyphenol
CID 136700611
6-(3,5-dimethylpyrazol-1-yl)-4-N-(4-methylphenyl)-2-N-[(Z)-(2-phenylmethoxyphenyl)methylideneamino]-1,3,5-triazine-2,4-diamine
CID 6076538
4-chloro-2-[[[4-(3-chloro-4-methylanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-6-methoxyphenol
CID 2857720
2-[[[4-anilino-6-(3,5-dimethylpyrazol-1-yl)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-4-bromophenol
CID 3280027
2-[[[4-anilino-6-(3,5-dimethylpyrazol-1-yl)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-4-bromo-6-nitrophenol
CID 3333661
4-chloro-2-[(E)-[(4-chlorophenyl)hydrazinylidene]methyl]-6-methoxyphenol
CID 135567955
4-N,6-N-bis(4-methylphenyl)-2-N-[(3,4,5-trimethoxyphenyl)methylideneamino]-1,3,5-triazine-2,4,6-triamine
CID 3720446
2-[(E)-[(4,6-dianilino-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-6-methoxy-4-nitrophenol
CID 135411860
N-[(Z)-(5-chloro-2-hydroxy-3-methoxyphenyl)methylideneamino]-2-(4-methylanilino)acetamide
CID 135541715

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[(Z)-[[4-(3,5-dimethylpyrazol-1-yl)-6-(4-methylanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-6-methoxyphenol?
The IUPAC name of 4-chloro-2-[(Z)-[[4-(3,5-dimethylpyrazol-1-yl)-6-(4-methylanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-6-methoxyphenol (CID 135910493) is 4-chloro-2-[(Z)-[[4-(3,5-dimethylpyrazol-1-yl)-6-(4-methylanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-6-methoxyphenol.
What is the SMILES notation for 4-chloro-2-[(Z)-[[4-(3,5-dimethylpyrazol-1-yl)-6-(4-methylanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-6-methoxyphenol?
The canonical SMILES for 4-chloro-2-[(Z)-[[4-(3,5-dimethylpyrazol-1-yl)-6-(4-methylanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-6-methoxyphenol is COc1cc(Cl)cc(/C=N\Nc2nc(Nc3ccc(C)cc3)nc(-n3nc(C)cc3C)n2)c1O.
What is the InChIKey of 4-chloro-2-[(Z)-[[4-(3,5-dimethylpyrazol-1-yl)-6-(4-methylanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-6-methoxyphenol?
The InChIKey is ANFDXHCBJGGYLM-ROTLSHHCSA-N. The full InChI is InChI=1S/C23H23ClN8O2/c1-13-5-7-18(8-6-13)26-21-27-22(29-23(28-21)32-15(3)9-14(2)31-32)30-25-12-16-10-17(24)11-19(34-4)20(16)33/h5-12,33H,1-4H3,(H2,26,27,28,29,30)/b25-12-.
What are the key properties of 4-chloro-2-[(Z)-[[4-(3,5-dimethylpyrazol-1-yl)-6-(4-methylanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-6-methoxyphenol?
4-chloro-2-[(Z)-[[4-(3,5-dimethylpyrazol-1-yl)-6-(4-methylanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-6-methoxyphenol has a molecular weight of 478.94 g/mol, XLogP of 4.54, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[(Z)-[[4-(3,5-dimethylpyrazol-1-yl)-6-(4-methylanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-6-methoxyphenol is sourced from PubChem (CID 135910493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).