(E)-2-amino-1-(5-aminopyrazol-1-yl)-2-(1-benzylbenzimidazol-2-yl)ethenol;ethane

C21H24N6O — CID 144979695

IUPAC(E)-2-amino-1-(5-aminopyrazol-1-yl)-2-(1-benzylbenzimidazol-2-yl)ethenol;ethane
SMILESCC.N/C(=C(/O)n1nccc1N)c1nc2ccccc2n1Cc1ccccc1
InChIInChI=1S/C19H18N6O.C2H6/c20-16-10-11-22-25(16)19(26)17(21)18-23-14-8-4-5-9-15(14)24(18)12-13-6-2-1-3-7-13;1-2/h1-11,26H,12,20-21H2;1-2H3/b19-17+;
InChIKeyKYKSJAYFRXVEJC-ZJSKVYKZSA-N
MW376.46 g/mol
LogP3.69
Rot. Bonds4

About (E)-2-amino-1-(5-aminopyrazol-1-yl)-2-(1-benzylbenzimidazol-2-yl)ethenol;ethane

(E)-2-amino-1-(5-aminopyrazol-1-yl)-2-(1-benzylbenzimidazol-2-yl)ethenol;ethane (PubChem CID 144979695) has the molecular formula C21H24N6O and a molecular weight of 376.46 g/mol. Its IUPAC name is (E)-2-amino-1-(5-aminopyrazol-1-yl)-2-(1-benzylbenzimidazol-2-yl)ethenol;ethane.

Molecular Properties

Compound Name(E)-2-amino-1-(5-aminopyrazol-1-yl)-2-(1-benzylbenzimidazol-2-yl)ethenol;ethane
PubChem CID144979695
Molecular FormulaC21H24N6O
Molecular Weight376.46 g/mol
Exact Mass376.20
IUPAC Name(E)-2-amino-1-(5-aminopyrazol-1-yl)-2-(1-benzylbenzimidazol-2-yl)ethenol;ethane
SMILESCC.N/C(=C(/O)n1nccc1N)c1nc2ccccc2n1Cc1ccccc1
InChIInChI=1S/C19H18N6O.C2H6/c20-16-10-11-22-25(16)19(26)17(21)18-23-14-8-4-5-9-15(14)24(18)12-13-6-2-1-3-7-13;1-2/h1-11,26H,12,20-21H2;1-2H3/b19-17+;
InChIKeyKYKSJAYFRXVEJC-ZJSKVYKZSA-N
XLogP3.69
TPSA107.91 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.46
LogP ≤ 53.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-2-amino-1-(5-aminopyrazol-1-yl)-2-(1-benzylbenzimidazol-2-yl)ethenol;ethane?
The IUPAC name of (E)-2-amino-1-(5-aminopyrazol-1-yl)-2-(1-benzylbenzimidazol-2-yl)ethenol;ethane (CID 144979695) is (E)-2-amino-1-(5-aminopyrazol-1-yl)-2-(1-benzylbenzimidazol-2-yl)ethenol;ethane.
What is the SMILES notation for (E)-2-amino-1-(5-aminopyrazol-1-yl)-2-(1-benzylbenzimidazol-2-yl)ethenol;ethane?
The canonical SMILES for (E)-2-amino-1-(5-aminopyrazol-1-yl)-2-(1-benzylbenzimidazol-2-yl)ethenol;ethane is CC.N/C(=C(/O)n1nccc1N)c1nc2ccccc2n1Cc1ccccc1.
What is the InChIKey of (E)-2-amino-1-(5-aminopyrazol-1-yl)-2-(1-benzylbenzimidazol-2-yl)ethenol;ethane?
The InChIKey is KYKSJAYFRXVEJC-ZJSKVYKZSA-N. The full InChI is InChI=1S/C19H18N6O.C2H6/c20-16-10-11-22-25(16)19(26)17(21)18-23-14-8-4-5-9-15(14)24(18)12-13-6-2-1-3-7-13;1-2/h1-11,26H,12,20-21H2;1-2H3/b19-17+;.
What are the key properties of (E)-2-amino-1-(5-aminopyrazol-1-yl)-2-(1-benzylbenzimidazol-2-yl)ethenol;ethane?
(E)-2-amino-1-(5-aminopyrazol-1-yl)-2-(1-benzylbenzimidazol-2-yl)ethenol;ethane has a molecular weight of 376.46 g/mol, XLogP of 3.69, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-amino-1-(5-aminopyrazol-1-yl)-2-(1-benzylbenzimidazol-2-yl)ethenol;ethane is sourced from PubChem (CID 144979695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).