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

C45H37F3N14 — CID 90702538

IUPACN-[1,6-dimethyl-3-(3-methylphenyl)pyrazolo[5,1-c][1,2,4]triazol-7-yl]-5-methyl-2-phenylimidazol-4-imine;N-[1,6-dimethyl-3-(trifluoromethyl)pyrazolo[5,1-c][1,2,4]triazol-7-yl]-2,5-diphenylimidazol-4-imine
SMILESCC1=NC(c2ccccc2)=N/C1=N\c1c(C)nn2c(-c3cccc(C)c3)nn(C)c12.Cc1nn2c(C(F)(F)F)nn(C)c2c1/N=C1\N=C(c2ccccc2)N=C1c1ccccc1
InChIInChI=1S/C23H21N7.C22H16F3N7/c1-14-9-8-12-18(13-14)22-28-29(4)23-19(15(2)27-30(22)23)25-20-16(3)24-21(26-20)17-10-6-5-7-11-17;1-13-16(20-31(2)30-21(22(23,24)25)32(20)29-13)26-19-17(14-9-5-3-6-10-14)27-18(28-19)15-11-7-4-8-12-15/h5-13H,1-4H3;3-12H,1-2H3/b25-20-;26-19-
InChIKeyWXNQZNCUZJFRRI-BWXRLPDFSA-N
MW830.88 g/mol
LogP8.68
Rot. Bonds6

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

N-[1,6-dimethyl-3-(3-methylphenyl)pyrazolo[5,1-c][1,2,4]triazol-7-yl]-5-methyl-2-phenylimidazol-4-imine;N-[1,6-dimethyl-3-(trifluoromethyl)pyrazolo[5,1-c][1,2,4]triazol-7-yl]-2,5-diphenylimidazol-4-imine (PubChem CID 90702538) has the molecular formula C45H37F3N14 and a molecular weight of 830.88 g/mol. Its IUPAC name is N-[1,6-dimethyl-3-(3-methylphenyl)pyrazolo[5,1-c][1,2,4]triazol-7-yl]-5-methyl-2-phenylimidazol-4-imine;N-[1,6-dimethyl-3-(trifluoromethyl)pyrazolo[5,1-c][1,2,4]triazol-7-yl]-2,5-diphenylimidazol-4-imine.

Molecular Properties

Compound NameN-[1,6-dimethyl-3-(3-methylphenyl)pyrazolo[5,1-c][1,2,4]triazol-7-yl]-5-methyl-2-phenylimidazol-4-imine;N-[1,6-dimethyl-3-(trifluoromethyl)pyrazolo[5,1-c][1,2,4]triazol-7-yl]-2,5-diphenylimidazol-4-imine
PubChem CID90702538
Molecular FormulaC45H37F3N14
Molecular Weight830.88 g/mol
Exact Mass830.33
IUPAC NameN-[1,6-dimethyl-3-(3-methylphenyl)pyrazolo[5,1-c][1,2,4]triazol-7-yl]-5-methyl-2-phenylimidazol-4-imine;N-[1,6-dimethyl-3-(trifluoromethyl)pyrazolo[5,1-c][1,2,4]triazol-7-yl]-2,5-diphenylimidazol-4-imine
SMILESCC1=NC(c2ccccc2)=N/C1=N\c1c(C)nn2c(-c3cccc(C)c3)nn(C)c12.Cc1nn2c(C(F)(F)F)nn(C)c2c1/N=C1\N=C(c2ccccc2)N=C1c1ccccc1
InChIInChI=1S/C23H21N7.C22H16F3N7/c1-14-9-8-12-18(13-14)22-28-29(4)23-19(15(2)27-30(22)23)25-20-16(3)24-21(26-20)17-10-6-5-7-11-17;1-13-16(20-31(2)30-21(22(23,24)25)32(20)29-13)26-19-17(14-9-5-3-6-10-14)27-18(28-19)15-11-7-4-8-12-15/h5-13H,1-4H3;3-12H,1-2H3/b25-20-;26-19-
InChIKeyWXNQZNCUZJFRRI-BWXRLPDFSA-N
XLogP8.68
TPSA144.40 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500830.88
LogP ≤ 58.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze N-[1,6-dimethyl-3-(3-methylphenyl)pyrazolo[5,1-c][1,2,4]triazol-7-yl]-5-methyl-2-phenylimidazol-4-imine;N-[1,6-dimethyl-3-(trifluoromethyl)pyrazolo[5,1-c][1,2,4]triazol-7-yl]-2,5-diphenylimidazol-4-imine with MolForge

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Related Compounds

Octa(m-trifluoromethylphenyl)tetraazaporphin
CID 129767407
N-[1,6-dimethyl-3-(trifluoromethyl)pyrazolo[5,1-c][1,2,4]triazol-7-yl]-2,5-diphenylimidazol-4-imine
CID 22944579
2-(Trifluoromethyl)-4-[4-[4-[2-(trifluoromethyl)pyrazolo[1,5-a]benzimidazol-4-yl]phenyl]phenyl]pyrazolo[1,5-a]benzimidazole
CID 59500329
4-Tert-butyl-2-(4-tert-butylbenzene-6-id-1-yl)-6-(5-methylpyrazol-2-id-3-yl)pyrimidine;4-tert-butyl-2-(4-tert-butylbenzene-6-id-1-yl)-6-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]pyrimidine;iridium(3+)
CID 148282486
2,4-Dimethyl-5-phenylimidazol-1-ide;3,5-dimethyl-1-phenyl-4-(4-phenylphenyl)pyrazole;3-methyl-5-phenylpyrazol-1-ide;4-phenylimidazol-3-ide;bis(1-phenyl-4-(4-phenylphenyl)pyrazole);2-phenyl-4-(4-phenylphenyl)triazole;3-phenyl-5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-diene;platinum
CID 158389974
4-Tert-butyl-6-(5-methylpyrazol-2-id-3-yl)-2-phenylpyrimidine;4-tert-butyl-6-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-2-phenylpyrimidine;iridium(3+)
CID 158484644
bis(1,4-dimethyl-3-phenyl-5-(4-phenylphenyl)-2H-imidazol-2-ide);bis(3-methyl-1-phenyl-4-(4-phenylphenyl)-2H-imidazol-2-ide);3-methyl-5-phenylpyrazol-1-ide;2-phenylimidazol-3-ide;4-phenylimidazol-3-ide;5-phenyl-3-(trifluoromethyl)pyrazol-1-ide;tetrakis(platinum(4+))
CID 158563099
Bis(2,4-dimethyl-5-phenylimidazol-1-ide);bis(3,5-dimethyl-1-phenyl-4-(4-phenylphenyl)pyrazole);2-phenylimidazol-3-ide;bis(1-phenyl-4-(4-phenylphenyl)pyrazole);3-phenyl-5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-diene;platinum
CID 160340147
Tris(2,4-dimethyl-5-phenylimidazol-1-ide);3,5-dimethyl-1-phenyl-4-(4-phenylphenyl)pyrazole;bis(1-phenyl-4-(4-phenylphenyl)pyrazole);2-phenyl-4-(4-phenylphenyl)triazole;3-phenyl-5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-diene;platinum
CID 160643796
Bis(2,4-dimethyl-5-phenylimidazol-1-ide);3,5-dimethyl-1-phenyl-4-(4-phenylphenyl)pyrazole;bis(1-phenyl-4-(4-phenylphenyl)pyrazole);3-phenyl-5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-diene;platinum
CID 160682651
2,4-Dimethyl-5-phenylimidazol-1-ide;3,5-dimethyl-1-phenyl-4-(4-phenylphenyl)pyrazole;3-methyl-5-phenylpyrazol-1-ide;4-phenylimidazol-3-ide;tris(1-phenyl-4-(4-phenylphenyl)pyrazole);3-phenyl-5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-diene;platinum
CID 160989276
1,4-dimethyl-3-phenyl-5-(4-phenylphenyl)-2H-imidazol-2-ide;3,5-dimethyl-1-phenyl-4-(4-phenylphenyl)pyrazole;3-methyl-1-phenyl-4-(4-phenylphenyl)-2H-imidazol-2-ide;bis(3-methyl-5-phenylpyrazol-1-ide);4-phenylimidazol-3-ide;1-phenyl-4-(4-phenylphenyl)pyrazole;5-phenyl-3-(trifluoromethyl)pyrazol-1-ide;platinum;bis(platinum(4+))
CID 162082851

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]-5-methyl-2-phenylimidazol-4-imine;N-[1,6-dimethyl-3-(trifluoromethyl)pyrazolo[5,1-c][1,2,4]triazol-7-yl]-2,5-diphenylimidazol-4-imine?
The IUPAC name of N-[1,6-dimethyl-3-(3-methylphenyl)pyrazolo[5,1-c][1,2,4]triazol-7-yl]-5-methyl-2-phenylimidazol-4-imine;N-[1,6-dimethyl-3-(trifluoromethyl)pyrazolo[5,1-c][1,2,4]triazol-7-yl]-2,5-diphenylimidazol-4-imine (CID 90702538) is N-[1,6-dimethyl-3-(3-methylphenyl)pyrazolo[5,1-c][1,2,4]triazol-7-yl]-5-methyl-2-phenylimidazol-4-imine;N-[1,6-dimethyl-3-(trifluoromethyl)pyrazolo[5,1-c][1,2,4]triazol-7-yl]-2,5-diphenylimidazol-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]-5-methyl-2-phenylimidazol-4-imine;N-[1,6-dimethyl-3-(trifluoromethyl)pyrazolo[5,1-c][1,2,4]triazol-7-yl]-2,5-diphenylimidazol-4-imine?
The canonical SMILES for N-[1,6-dimethyl-3-(3-methylphenyl)pyrazolo[5,1-c][1,2,4]triazol-7-yl]-5-methyl-2-phenylimidazol-4-imine;N-[1,6-dimethyl-3-(trifluoromethyl)pyrazolo[5,1-c][1,2,4]triazol-7-yl]-2,5-diphenylimidazol-4-imine is CC1=NC(c2ccccc2)=N/C1=N\c1c(C)nn2c(-c3cccc(C)c3)nn(C)c12.Cc1nn2c(C(F)(F)F)nn(C)c2c1/N=C1\N=C(c2ccccc2)N=C1c1ccccc1.
What is the InChIKey of N-[1,6-dimethyl-3-(3-methylphenyl)pyrazolo[5,1-c][1,2,4]triazol-7-yl]-5-methyl-2-phenylimidazol-4-imine;N-[1,6-dimethyl-3-(trifluoromethyl)pyrazolo[5,1-c][1,2,4]triazol-7-yl]-2,5-diphenylimidazol-4-imine?
The InChIKey is WXNQZNCUZJFRRI-BWXRLPDFSA-N. The full InChI is InChI=1S/C23H21N7.C22H16F3N7/c1-14-9-8-12-18(13-14)22-28-29(4)23-19(15(2)27-30(22)23)25-20-16(3)24-21(26-20)17-10-6-5-7-11-17;1-13-16(20-31(2)30-21(22(23,24)25)32(20)29-13)26-19-17(14-9-5-3-6-10-14)27-18(28-19)15-11-7-4-8-12-15/h5-13H,1-4H3;3-12H,1-2H3/b25-20-;26-19-.
What are the key properties of N-[1,6-dimethyl-3-(3-methylphenyl)pyrazolo[5,1-c][1,2,4]triazol-7-yl]-5-methyl-2-phenylimidazol-4-imine;N-[1,6-dimethyl-3-(trifluoromethyl)pyrazolo[5,1-c][1,2,4]triazol-7-yl]-2,5-diphenylimidazol-4-imine?
N-[1,6-dimethyl-3-(3-methylphenyl)pyrazolo[5,1-c][1,2,4]triazol-7-yl]-5-methyl-2-phenylimidazol-4-imine;N-[1,6-dimethyl-3-(trifluoromethyl)pyrazolo[5,1-c][1,2,4]triazol-7-yl]-2,5-diphenylimidazol-4-imine has a molecular weight of 830.88 g/mol, XLogP of 8.68, 6 rotatable bonds, 0 hydrogen bond donors, and 12 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]-5-methyl-2-phenylimidazol-4-imine;N-[1,6-dimethyl-3-(trifluoromethyl)pyrazolo[5,1-c][1,2,4]triazol-7-yl]-2,5-diphenylimidazol-4-imine is sourced from PubChem (CID 90702538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).