N-[1,6-dimethyl-3-(3-methylphenyl)pyrazolo[5,1-c][1,2,4]triazol-7-yl]-2-(4-methoxyphenyl)-5-phenylimidazol-4-imine

C29H25N7O — CID 22944573

IUPACN-[1,6-dimethyl-3-(3-methylphenyl)pyrazolo[5,1-c][1,2,4]triazol-7-yl]-2-(4-methoxyphenyl)-5-phenylimidazol-4-imine
SMILESCOc1ccc(C2=N/C(=N\c3c(C)nn4c(-c5cccc(C)c5)nn(C)c34)C(c3ccccc3)=N2)cc1
InChIInChI=1S/C29H25N7O/c1-18-9-8-12-22(17-18)28-34-35(3)29-24(19(2)33-36(28)29)30-27-25(20-10-6-5-7-11-20)31-26(32-27)21-13-15-23(37-4)16-14-21/h5-17H,1-4H3/b30-27-
InChIKeyNNEDWZAPVREIFR-IKPAITLHSA-N
MW487.57 g/mol
LogP5.34
Rot. Bonds5

About N-[1,6-dimethyl-3-(3-methylphenyl)pyrazolo[5,1-c][1,2,4]triazol-7-yl]-2-(4-methoxyphenyl)-5-phenylimidazol-4-imine

N-[1,6-dimethyl-3-(3-methylphenyl)pyrazolo[5,1-c][1,2,4]triazol-7-yl]-2-(4-methoxyphenyl)-5-phenylimidazol-4-imine (PubChem CID 22944573) has the molecular formula C29H25N7O and a molecular weight of 487.57 g/mol. Its IUPAC name is N-[1,6-dimethyl-3-(3-methylphenyl)pyrazolo[5,1-c][1,2,4]triazol-7-yl]-2-(4-methoxyphenyl)-5-phenylimidazol-4-imine.

Molecular Properties

Compound NameN-[1,6-dimethyl-3-(3-methylphenyl)pyrazolo[5,1-c][1,2,4]triazol-7-yl]-2-(4-methoxyphenyl)-5-phenylimidazol-4-imine
PubChem CID22944573
Molecular FormulaC29H25N7O
Molecular Weight487.57 g/mol
Exact Mass487.21
IUPAC NameN-[1,6-dimethyl-3-(3-methylphenyl)pyrazolo[5,1-c][1,2,4]triazol-7-yl]-2-(4-methoxyphenyl)-5-phenylimidazol-4-imine
SMILESCOc1ccc(C2=N/C(=N\c3c(C)nn4c(-c5cccc(C)c5)nn(C)c34)C(c3ccccc3)=N2)cc1
InChIInChI=1S/C29H25N7O/c1-18-9-8-12-22(17-18)28-34-35(3)29-24(19(2)33-36(28)29)30-27-25(20-10-6-5-7-11-20)31-26(32-27)21-13-15-23(37-4)16-14-21/h5-17H,1-4H3/b30-27-
InChIKeyNNEDWZAPVREIFR-IKPAITLHSA-N
XLogP5.34
TPSA81.43 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.57
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

4-(Imidazol-1-ylmethyl)-3-(4-methoxyphenyl)-1-phenyl-pyrazole
CID 41673734
1-(1-ethyl-1H-imidazol-2-yl)-N-{[3-(2-fluoro-4-methoxyphenyl)-1-phenyl-1H-pyrazol-4-yl]methyl}-N-methylmethanamine
CID 16189954
N-{[3-(2-fluoro-4-methoxyphenyl)-1-phenyl-1H-pyrazol-4-yl]methyl}-N-methyl-2-(2-methyl-1H-imidazol-1-yl)ethanamine
CID 16190023
2-(4-Methoxyphenyl)-1-methyl-6-phenyl-3-pyridin-4-ylimidazo[2,1-e]pyrazole
CID 102313335
4-[[2-(4-Methoxyphenyl)-1-methyl-6-phenyl-3-[4-(trifluoromethyl)phenyl]imidazo[2,1-e]pyrazol-7-yl]methyl]morpholine
CID 118710922
4-(Azetidin-1-yl)-5-[5-(4-methoxyphenyl)-1-methylpyrazol-4-yl]-7-methylimidazo[5,1-f][1,2,4]triazine
CID 68181895
5-[5-[4-(difluoromethoxy)phenyl]-1-methylpyrazol-4-yl]-N-[(4-methoxyphenyl)methyl]-N,7-dimethylimidazo[5,1-f][1,2,4]triazin-4-amine
CID 68181986
5-[5-(4-methoxyphenyl)-1-methylpyrazol-4-yl]-N,7-dimethylimidazo[5,1-f][1,2,4]triazin-4-amine
CID 68182099
1-(1,3-diphenyl-1H-pyrazol-5-yl)-2-(4-methoxyphenyl)-1H-benzimidazole
CID 2836105
4-(4-Methoxyphenyl)-1,5,6,10-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-2,4,9,11,13,15-hexaene
CID 2999839
4-[[2-(4-Methoxyphenyl)-1-methyl-6-phenylimidazo[2,1-e]pyrazol-7-yl]methyl]morpholine
CID 118710901
2-(4-Methoxyphenyl)-1-methyl-7-[(4-methylpiperazin-1-yl)methyl]-6-phenylimidazo[2,1-e]pyrazole
CID 118710903

Frequently Asked Questions

What is the IUPAC name of N-[1,6-dimethyl-3-(3-methylphenyl)pyrazolo[5,1-c][1,2,4]triazol-7-yl]-2-(4-methoxyphenyl)-5-phenylimidazol-4-imine?
The IUPAC name of N-[1,6-dimethyl-3-(3-methylphenyl)pyrazolo[5,1-c][1,2,4]triazol-7-yl]-2-(4-methoxyphenyl)-5-phenylimidazol-4-imine (CID 22944573) is N-[1,6-dimethyl-3-(3-methylphenyl)pyrazolo[5,1-c][1,2,4]triazol-7-yl]-2-(4-methoxyphenyl)-5-phenylimidazol-4-imine.
What is the SMILES notation for N-[1,6-dimethyl-3-(3-methylphenyl)pyrazolo[5,1-c][1,2,4]triazol-7-yl]-2-(4-methoxyphenyl)-5-phenylimidazol-4-imine?
The canonical SMILES for N-[1,6-dimethyl-3-(3-methylphenyl)pyrazolo[5,1-c][1,2,4]triazol-7-yl]-2-(4-methoxyphenyl)-5-phenylimidazol-4-imine is COc1ccc(C2=N/C(=N\c3c(C)nn4c(-c5cccc(C)c5)nn(C)c34)C(c3ccccc3)=N2)cc1.
What is the InChIKey of N-[1,6-dimethyl-3-(3-methylphenyl)pyrazolo[5,1-c][1,2,4]triazol-7-yl]-2-(4-methoxyphenyl)-5-phenylimidazol-4-imine?
The InChIKey is NNEDWZAPVREIFR-IKPAITLHSA-N. The full InChI is InChI=1S/C29H25N7O/c1-18-9-8-12-22(17-18)28-34-35(3)29-24(19(2)33-36(28)29)30-27-25(20-10-6-5-7-11-20)31-26(32-27)21-13-15-23(37-4)16-14-21/h5-17H,1-4H3/b30-27-.
What are the key properties of N-[1,6-dimethyl-3-(3-methylphenyl)pyrazolo[5,1-c][1,2,4]triazol-7-yl]-2-(4-methoxyphenyl)-5-phenylimidazol-4-imine?
N-[1,6-dimethyl-3-(3-methylphenyl)pyrazolo[5,1-c][1,2,4]triazol-7-yl]-2-(4-methoxyphenyl)-5-phenylimidazol-4-imine has a molecular weight of 487.57 g/mol, XLogP of 5.34, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1,6-dimethyl-3-(3-methylphenyl)pyrazolo[5,1-c][1,2,4]triazol-7-yl]-2-(4-methoxyphenyl)-5-phenylimidazol-4-imine is sourced from PubChem (CID 22944573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).