N,N-dimethyl-4-[(E,3E)-3-(6-methyl-3-pyridin-2-ylpyrazolo[5,1-c][1,2,4]triazol-7-ylidene)prop-1-enyl]aniline;2-(3,5-dimethylpyrazol-1-yl)-4-[(4-methoxyphenyl)methylidene]-5-(3-methylphenyl)imidazole

C44H42N10O — CID 91428017

IUPACN,N-dimethyl-4-[(E,3E)-3-(6-methyl-3-pyridin-2-ylpyrazolo[5,1-c][1,2,4]triazol-7-ylidene)prop-1-enyl]aniline;2-(3,5-dimethylpyrazol-1-yl)-4-[(4-methoxyphenyl)methylidene]-5-(3-methylphenyl)imidazole
SMILESCOc1ccc(C=C2N=C(n3nc(C)cc3C)N=C2c2cccc(C)c2)cc1.Cc1nn2c(-c3ccccn3)nnc2/c1=C/C=C/c1ccc(N(C)C)cc1
InChIInChI=1S/C23H22N4O.C21H20N6/c1-15-6-5-7-19(12-15)22-21(14-18-8-10-20(28-4)11-9-18)24-23(25-22)27-17(3)13-16(2)26-27;1-15-18(8-6-7-16-10-12-17(13-11-16)26(2)3)20-23-24-21(27(20)25-15)19-9-4-5-14-22-19/h5-14H,1-4H3;4-14H,1-3H3/b;7-6+,18-8+
InChIKeyDPZPLQSSTWWRIQ-SCBXQQOFSA-N
MW726.89 g/mol
LogP7.34
Rot. Bonds7

About N,N-dimethyl-4-[(E,3E)-3-(6-methyl-3-pyridin-2-ylpyrazolo[5,1-c][1,2,4]triazol-7-ylidene)prop-1-enyl]aniline;2-(3,5-dimethylpyrazol-1-yl)-4-[(4-methoxyphenyl)methylidene]-5-(3-methylphenyl)imidazole

N,N-dimethyl-4-[(E,3E)-3-(6-methyl-3-pyridin-2-ylpyrazolo[5,1-c][1,2,4]triazol-7-ylidene)prop-1-enyl]aniline;2-(3,5-dimethylpyrazol-1-yl)-4-[(4-methoxyphenyl)methylidene]-5-(3-methylphenyl)imidazole (PubChem CID 91428017) has the molecular formula C44H42N10O and a molecular weight of 726.89 g/mol. Its IUPAC name is N,N-dimethyl-4-[(E,3E)-3-(6-methyl-3-pyridin-2-ylpyrazolo[5,1-c][1,2,4]triazol-7-ylidene)prop-1-enyl]aniline;2-(3,5-dimethylpyrazol-1-yl)-4-[(4-methoxyphenyl)methylidene]-5-(3-methylphenyl)imidazole.

Molecular Properties

Compound NameN,N-dimethyl-4-[(E,3E)-3-(6-methyl-3-pyridin-2-ylpyrazolo[5,1-c][1,2,4]triazol-7-ylidene)prop-1-enyl]aniline;2-(3,5-dimethylpyrazol-1-yl)-4-[(4-methoxyphenyl)methylidene]-5-(3-methylphenyl)imidazole
PubChem CID91428017
Molecular FormulaC44H42N10O
Molecular Weight726.89 g/mol
Exact Mass726.35
IUPAC NameN,N-dimethyl-4-[(E,3E)-3-(6-methyl-3-pyridin-2-ylpyrazolo[5,1-c][1,2,4]triazol-7-ylidene)prop-1-enyl]aniline;2-(3,5-dimethylpyrazol-1-yl)-4-[(4-methoxyphenyl)methylidene]-5-(3-methylphenyl)imidazole
SMILESCOc1ccc(C=C2N=C(n3nc(C)cc3C)N=C2c2cccc(C)c2)cc1.Cc1nn2c(-c3ccccn3)nnc2/c1=C/C=C/c1ccc(N(C)C)cc1
InChIInChI=1S/C23H22N4O.C21H20N6/c1-15-6-5-7-19(12-15)22-21(14-18-8-10-20(28-4)11-9-18)24-23(25-22)27-17(3)13-16(2)26-27;1-15-18(8-6-7-16-10-12-17(13-11-16)26(2)3)20-23-24-21(27(20)25-15)19-9-4-5-14-22-19/h5-14H,1-4H3;4-14H,1-3H3/b;7-6+,18-8+
InChIKeyDPZPLQSSTWWRIQ-SCBXQQOFSA-N
XLogP7.34
TPSA110.98 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500726.89
LogP ≤ 57.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}

Analyze N,N-dimethyl-4-[(E,3E)-3-(6-methyl-3-pyridin-2-ylpyrazolo[5,1-c][1,2,4]triazol-7-ylidene)prop-1-enyl]aniline;2-(3,5-dimethylpyrazol-1-yl)-4-[(4-methoxyphenyl)methylidene]-5-(3-methylphenyl)imidazole with MolForge

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Related Compounds

2-[6-(4-Methoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]pyridine
CID 5329459
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CID 44226241
3-(3-methoxyphenyl)-7-(4-((1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)phenyl)-2-(pyridin-4-yl)pyrazolo[1,5-a]pyrimidine
CID 46879518
3-[4-[5-butyl-1-[4-(2-methylpyrazol-3-yl)phenyl]-1,2,4-triazol-3-yl]phenoxy]-N,N-diethylpropan-1-amine
CID 166632549
4-(Imidazol-1-ylmethyl)-3-(4-methoxyphenyl)-1-phenyl-pyrazole
CID 41673734
1-(2,4-Dimethylphenyl)-4-[4-(4-methoxyphenyl)piperazin-1-yl]pyrazolo[3,4-d]pyrimidine
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7-(4-Methoxyphenyl)-2-(1-pyrrolyl)-[1,2,4]triazolo[1,5-a]pyrimidine
CID 1471640
6-[(4-Cyclohexylpiperazin-1-yl)-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl]quinoline
CID 3193431
N-{[3-(3-fluorophenyl)-1-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-N-methyl-1-pyrimidin-4-ylethanamine
CID 16187255
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
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CID 16192321

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-4-[(E,3E)-3-(6-methyl-3-pyridin-2-ylpyrazolo[5,1-c][1,2,4]triazol-7-ylidene)prop-1-enyl]aniline;2-(3,5-dimethylpyrazol-1-yl)-4-[(4-methoxyphenyl)methylidene]-5-(3-methylphenyl)imidazole?
The IUPAC name of N,N-dimethyl-4-[(E,3E)-3-(6-methyl-3-pyridin-2-ylpyrazolo[5,1-c][1,2,4]triazol-7-ylidene)prop-1-enyl]aniline;2-(3,5-dimethylpyrazol-1-yl)-4-[(4-methoxyphenyl)methylidene]-5-(3-methylphenyl)imidazole (CID 91428017) is N,N-dimethyl-4-[(E,3E)-3-(6-methyl-3-pyridin-2-ylpyrazolo[5,1-c][1,2,4]triazol-7-ylidene)prop-1-enyl]aniline;2-(3,5-dimethylpyrazol-1-yl)-4-[(4-methoxyphenyl)methylidene]-5-(3-methylphenyl)imidazole.
What is the SMILES notation for N,N-dimethyl-4-[(E,3E)-3-(6-methyl-3-pyridin-2-ylpyrazolo[5,1-c][1,2,4]triazol-7-ylidene)prop-1-enyl]aniline;2-(3,5-dimethylpyrazol-1-yl)-4-[(4-methoxyphenyl)methylidene]-5-(3-methylphenyl)imidazole?
The canonical SMILES for N,N-dimethyl-4-[(E,3E)-3-(6-methyl-3-pyridin-2-ylpyrazolo[5,1-c][1,2,4]triazol-7-ylidene)prop-1-enyl]aniline;2-(3,5-dimethylpyrazol-1-yl)-4-[(4-methoxyphenyl)methylidene]-5-(3-methylphenyl)imidazole is COc1ccc(C=C2N=C(n3nc(C)cc3C)N=C2c2cccc(C)c2)cc1.Cc1nn2c(-c3ccccn3)nnc2/c1=C/C=C/c1ccc(N(C)C)cc1.
What is the InChIKey of N,N-dimethyl-4-[(E,3E)-3-(6-methyl-3-pyridin-2-ylpyrazolo[5,1-c][1,2,4]triazol-7-ylidene)prop-1-enyl]aniline;2-(3,5-dimethylpyrazol-1-yl)-4-[(4-methoxyphenyl)methylidene]-5-(3-methylphenyl)imidazole?
The InChIKey is DPZPLQSSTWWRIQ-SCBXQQOFSA-N. The full InChI is InChI=1S/C23H22N4O.C21H20N6/c1-15-6-5-7-19(12-15)22-21(14-18-8-10-20(28-4)11-9-18)24-23(25-22)27-17(3)13-16(2)26-27;1-15-18(8-6-7-16-10-12-17(13-11-16)26(2)3)20-23-24-21(27(20)25-15)19-9-4-5-14-22-19/h5-14H,1-4H3;4-14H,1-3H3/b;7-6+,18-8+.
What are the key properties of N,N-dimethyl-4-[(E,3E)-3-(6-methyl-3-pyridin-2-ylpyrazolo[5,1-c][1,2,4]triazol-7-ylidene)prop-1-enyl]aniline;2-(3,5-dimethylpyrazol-1-yl)-4-[(4-methoxyphenyl)methylidene]-5-(3-methylphenyl)imidazole?
N,N-dimethyl-4-[(E,3E)-3-(6-methyl-3-pyridin-2-ylpyrazolo[5,1-c][1,2,4]triazol-7-ylidene)prop-1-enyl]aniline;2-(3,5-dimethylpyrazol-1-yl)-4-[(4-methoxyphenyl)methylidene]-5-(3-methylphenyl)imidazole has a molecular weight of 726.89 g/mol, XLogP of 7.34, 7 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-4-[(E,3E)-3-(6-methyl-3-pyridin-2-ylpyrazolo[5,1-c][1,2,4]triazol-7-ylidene)prop-1-enyl]aniline;2-(3,5-dimethylpyrazol-1-yl)-4-[(4-methoxyphenyl)methylidene]-5-(3-methylphenyl)imidazole is sourced from PubChem (CID 91428017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).