2-[(4E,5E)-5-ethylidene-4-[2-(4-methyl-3-pyridinyl)prop-2-enylidene]-1H-pyrazol-3-yl]-4-pyridin-4-yl-1H-benzimidazole

C26H22N6 — CID 145033114

IUPAC2-[(4E,5E)-5-ethylidene-4-[2-(4-methyl-3-pyridinyl)prop-2-enylidene]-1H-pyrazol-3-yl]-4-pyridin-4-yl-1H-benzimidazole
SMILESC=C(/C=c1/c(-c2nc3c(-c4ccncc4)cccc3[nH]2)n[nH]/c1=C/C)c1cnccc1C
InChIInChI=1S/C26H22N6/c1-4-22-20(14-17(3)21-15-28-11-8-16(21)2)25(32-31-22)26-29-23-7-5-6-19(24(23)30-26)18-9-12-27-13-10-18/h4-15,31H,3H2,1-2H3,(H,29,30)/b20-14+,22-4+
InChIKeyAXXYTHMMRKLQBC-PISSBXPKSA-N
MW418.50 g/mol
LogP4.01
Rot. Bonds4

About 2-[(4E,5E)-5-ethylidene-4-[2-(4-methyl-3-pyridinyl)prop-2-enylidene]-1H-pyrazol-3-yl]-4-pyridin-4-yl-1H-benzimidazole

2-[(4E,5E)-5-ethylidene-4-[2-(4-methyl-3-pyridinyl)prop-2-enylidene]-1H-pyrazol-3-yl]-4-pyridin-4-yl-1H-benzimidazole (PubChem CID 145033114) has the molecular formula C26H22N6 and a molecular weight of 418.50 g/mol. Its IUPAC name is 2-[(4E,5E)-5-ethylidene-4-[2-(4-methyl-3-pyridinyl)prop-2-enylidene]-1H-pyrazol-3-yl]-4-pyridin-4-yl-1H-benzimidazole.

Molecular Properties

Compound Name2-[(4E,5E)-5-ethylidene-4-[2-(4-methyl-3-pyridinyl)prop-2-enylidene]-1H-pyrazol-3-yl]-4-pyridin-4-yl-1H-benzimidazole
PubChem CID145033114
Molecular FormulaC26H22N6
Molecular Weight418.50 g/mol
Exact Mass418.19
IUPAC Name2-[(4E,5E)-5-ethylidene-4-[2-(4-methyl-3-pyridinyl)prop-2-enylidene]-1H-pyrazol-3-yl]-4-pyridin-4-yl-1H-benzimidazole
SMILESC=C(/C=c1/c(-c2nc3c(-c4ccncc4)cccc3[nH]2)n[nH]/c1=C/C)c1cnccc1C
InChIInChI=1S/C26H22N6/c1-4-22-20(14-17(3)21-15-28-11-8-16(21)2)25(32-31-22)26-29-23-7-5-6-19(24(23)30-26)18-9-12-27-13-10-18/h4-15,31H,3H2,1-2H3,(H,29,30)/b20-14+,22-4+
InChIKeyAXXYTHMMRKLQBC-PISSBXPKSA-N
XLogP4.01
TPSA83.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.50
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(4Z,5E)-5-ethylidene-4-(1-fluoro-2-pyrimidin-5-ylprop-2-enylidene)-1H-pyrazol-3-yl]-4-pyridin-4-yl-1H-benzimidazole
CID 145033031
2-[(4Z,5E)-5-ethylidene-4-[1-fluoro-2-(4-methyl-3-pyridinyl)prop-2-enylidene]-1H-pyrazol-3-yl]-4-pyridin-4-yl-1H-imidazo[4,5-c]pyridine
CID 145033531
2-[(4E,5E)-5-ethylidene-4-(2-pyridin-2-ylprop-2-enylidene)-1H-pyrazol-3-yl]-7-pyridin-4-yl-1H-imidazo[4,5-b]pyridine
CID 145035050
2-[(4E,5E)-5-ethylidene-4-(2-pyridin-2-ylprop-2-enylidene)-1H-pyrazol-3-yl]-7-(3-fluoro-5-methylphenyl)-3H-imidazo[4,5-c]pyridine
CID 145037665
2-[(4E,5E)-5-ethylidene-4-(2-pyrazin-2-ylprop-2-enylidene)-1H-pyrazol-3-yl]-4-(5-methylthiophen-2-yl)-1H-imidazo[4,5-c]pyridine
CID 145034014
N-(1-cyclohexylethenyl)-5-[(3E)-3-[(5E)-5-ethylidene-3-[4-(3-fluorophenyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-ylidene]prop-1-en-2-yl]pyridin-3-amine
CID 145033208
5-[(3E)-3-[(5E)-5-ethylidene-3-(4-thiophen-2-yl-1H-benzimidazol-2-yl)-1H-pyrazol-4-ylidene]prop-1-en-2-yl]-N-pent-1-en-2-ylpyridin-3-amine
CID 145032854
2-[(4E,5E)-5-ethylidene-4-[(3E,4E)-3-ethylidene-2-methylidene-5-(pyrrolidin-1-ylmethyl)hepta-4,6-dienylidene]-1H-pyrazol-3-yl]-4-(4-fluorophenyl)-1H-benzimidazole
CID 145033240
2-[(4E,5E)-5-ethylidene-4-(2-pyridin-4-ylprop-2-enylidene)-1H-pyrazol-3-yl]-4-(5-prop-1-en-2-ylthiophen-2-yl)-1H-imidazo[4,5-c]pyridine
CID 145033555
2-[(4Z,5E)-5-ethylidene-4-[1-fluoro-2-(4-methyl-3-pyridinyl)prop-2-enylidene]-1H-pyrazol-3-yl]-7-(5-methylthiophen-2-yl)-3H-imidazo[4,5-c]pyridine
CID 145037808
N-[3-[2-[(4E,5E)-4-[2-[5-(cyclohexylmethyl)-3-pyridinyl]prop-2-enylidene]-5-ethylidene-1H-pyrazol-3-yl]-1H-benzimidazol-4-yl]-5-fluorophenyl]-N',N'-dimethylethane-1,2-diamine
CID 145033306
5-[(3E)-3-[(5E)-5-ethylidene-3-[4-[3-fluoro-5-[[[methyl(dimethylidene)-λ6-sulfanyl]amino]methyl]phenyl]-1H-benzimidazol-2-yl]-1H-pyrazol-4-ylidene]prop-1-en-2-yl]-N-pent-1-en-2-ylpyridin-3-amine
CID 145032835

Frequently Asked Questions

What is the IUPAC name of 2-[(4E,5E)-5-ethylidene-4-[2-(4-methyl-3-pyridinyl)prop-2-enylidene]-1H-pyrazol-3-yl]-4-pyridin-4-yl-1H-benzimidazole?
The IUPAC name of 2-[(4E,5E)-5-ethylidene-4-[2-(4-methyl-3-pyridinyl)prop-2-enylidene]-1H-pyrazol-3-yl]-4-pyridin-4-yl-1H-benzimidazole (CID 145033114) is 2-[(4E,5E)-5-ethylidene-4-[2-(4-methyl-3-pyridinyl)prop-2-enylidene]-1H-pyrazol-3-yl]-4-pyridin-4-yl-1H-benzimidazole.
What is the SMILES notation for 2-[(4E,5E)-5-ethylidene-4-[2-(4-methyl-3-pyridinyl)prop-2-enylidene]-1H-pyrazol-3-yl]-4-pyridin-4-yl-1H-benzimidazole?
The canonical SMILES for 2-[(4E,5E)-5-ethylidene-4-[2-(4-methyl-3-pyridinyl)prop-2-enylidene]-1H-pyrazol-3-yl]-4-pyridin-4-yl-1H-benzimidazole is C=C(/C=c1/c(-c2nc3c(-c4ccncc4)cccc3[nH]2)n[nH]/c1=C/C)c1cnccc1C.
What is the InChIKey of 2-[(4E,5E)-5-ethylidene-4-[2-(4-methyl-3-pyridinyl)prop-2-enylidene]-1H-pyrazol-3-yl]-4-pyridin-4-yl-1H-benzimidazole?
The InChIKey is AXXYTHMMRKLQBC-PISSBXPKSA-N. The full InChI is InChI=1S/C26H22N6/c1-4-22-20(14-17(3)21-15-28-11-8-16(21)2)25(32-31-22)26-29-23-7-5-6-19(24(23)30-26)18-9-12-27-13-10-18/h4-15,31H,3H2,1-2H3,(H,29,30)/b20-14+,22-4+.
What are the key properties of 2-[(4E,5E)-5-ethylidene-4-[2-(4-methyl-3-pyridinyl)prop-2-enylidene]-1H-pyrazol-3-yl]-4-pyridin-4-yl-1H-benzimidazole?
2-[(4E,5E)-5-ethylidene-4-[2-(4-methyl-3-pyridinyl)prop-2-enylidene]-1H-pyrazol-3-yl]-4-pyridin-4-yl-1H-benzimidazole has a molecular weight of 418.50 g/mol, XLogP of 4.01, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4E,5E)-5-ethylidene-4-[2-(4-methyl-3-pyridinyl)prop-2-enylidene]-1H-pyrazol-3-yl]-4-pyridin-4-yl-1H-benzimidazole is sourced from PubChem (CID 145033114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).