(E)-1-(2-methyl-4-prop-2-enylpyrazolo[1,5-a]benzimidazol-3-yl)-3-pyridin-2-ylprop-2-en-1-one

C21H18N4O — CID 5344087

IUPAC(E)-1-(2-methyl-4-prop-2-enylpyrazolo[1,5-a]benzimidazol-3-yl)-3-pyridin-2-ylprop-2-en-1-one
SMILESC=CCn1c2ccccc2n2nc(C)c(C(=O)/C=C/c3ccccn3)c12
InChIInChI=1S/C21H18N4O/c1-3-14-24-17-9-4-5-10-18(17)25-21(24)20(15(2)23-25)19(26)12-11-16-8-6-7-13-22-16/h3-13H,1,14H2,2H3/b12-11+
InChIKeyWFYRGLVLODFNTM-VAWYXSNFSA-N
MW342.40 g/mol
LogP4.07
Rot. Bonds5

About (E)-1-(2-methyl-4-prop-2-enylpyrazolo[1,5-a]benzimidazol-3-yl)-3-pyridin-2-ylprop-2-en-1-one

(E)-1-(2-methyl-4-prop-2-enylpyrazolo[1,5-a]benzimidazol-3-yl)-3-pyridin-2-ylprop-2-en-1-one (PubChem CID 5344087) has the molecular formula C21H18N4O and a molecular weight of 342.40 g/mol. Its IUPAC name is (E)-1-(2-methyl-4-prop-2-enylpyrazolo[1,5-a]benzimidazol-3-yl)-3-pyridin-2-ylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(2-methyl-4-prop-2-enylpyrazolo[1,5-a]benzimidazol-3-yl)-3-pyridin-2-ylprop-2-en-1-one
PubChem CID5344087
Molecular FormulaC21H18N4O
Molecular Weight342.40 g/mol
Exact Mass342.15
IUPAC Name(E)-1-(2-methyl-4-prop-2-enylpyrazolo[1,5-a]benzimidazol-3-yl)-3-pyridin-2-ylprop-2-en-1-one
SMILESC=CCn1c2ccccc2n2nc(C)c(C(=O)/C=C/c3ccccn3)c12
InChIInChI=1S/C21H18N4O/c1-3-14-24-17-9-4-5-10-18(17)25-21(24)20(15(2)23-25)19(26)12-11-16-8-6-7-13-22-16/h3-13H,1,14H2,2H3/b12-11+
InChIKeyWFYRGLVLODFNTM-VAWYXSNFSA-N
XLogP4.07
TPSA52.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-1-(2-methyl-4-prop-2-enylpyrazolo[1,5-a]benzimidazol-3-yl)-3-pyridin-2-ylprop-2-en-1-one?
The IUPAC name of (E)-1-(2-methyl-4-prop-2-enylpyrazolo[1,5-a]benzimidazol-3-yl)-3-pyridin-2-ylprop-2-en-1-one (CID 5344087) is (E)-1-(2-methyl-4-prop-2-enylpyrazolo[1,5-a]benzimidazol-3-yl)-3-pyridin-2-ylprop-2-en-1-one.
What is the SMILES notation for (E)-1-(2-methyl-4-prop-2-enylpyrazolo[1,5-a]benzimidazol-3-yl)-3-pyridin-2-ylprop-2-en-1-one?
The canonical SMILES for (E)-1-(2-methyl-4-prop-2-enylpyrazolo[1,5-a]benzimidazol-3-yl)-3-pyridin-2-ylprop-2-en-1-one is C=CCn1c2ccccc2n2nc(C)c(C(=O)/C=C/c3ccccn3)c12.
What is the InChIKey of (E)-1-(2-methyl-4-prop-2-enylpyrazolo[1,5-a]benzimidazol-3-yl)-3-pyridin-2-ylprop-2-en-1-one?
The InChIKey is WFYRGLVLODFNTM-VAWYXSNFSA-N. The full InChI is InChI=1S/C21H18N4O/c1-3-14-24-17-9-4-5-10-18(17)25-21(24)20(15(2)23-25)19(26)12-11-16-8-6-7-13-22-16/h3-13H,1,14H2,2H3/b12-11+.
What are the key properties of (E)-1-(2-methyl-4-prop-2-enylpyrazolo[1,5-a]benzimidazol-3-yl)-3-pyridin-2-ylprop-2-en-1-one?
(E)-1-(2-methyl-4-prop-2-enylpyrazolo[1,5-a]benzimidazol-3-yl)-3-pyridin-2-ylprop-2-en-1-one has a molecular weight of 342.40 g/mol, XLogP of 4.07, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(2-methyl-4-prop-2-enylpyrazolo[1,5-a]benzimidazol-3-yl)-3-pyridin-2-ylprop-2-en-1-one is sourced from PubChem (CID 5344087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).