ethyl 3-[2-(1H-benzimidazol-2-yl)-3-oxo-5-phenyl-1H-pyrazol-4-yl]propanoate

C21H20N4O3 — CID 16584269

IUPACethyl 3-[2-(1H-benzimidazol-2-yl)-3-oxo-5-phenyl-1H-pyrazol-4-yl]propanoate
SMILESCCOC(=O)CCc1c(-c2ccccc2)[nH]n(-c2nc3ccccc3[nH]2)c1=O
InChIInChI=1S/C21H20N4O3/c1-2-28-18(26)13-12-15-19(14-8-4-3-5-9-14)24-25(20(15)27)21-22-16-10-6-7-11-17(16)23-21/h3-11,24H,2,12-13H2,1H3,(H,22,23)
InChIKeyQVHKKHLQYYIMHG-UHFFFAOYSA-N
MW376.42 g/mol
LogP3.20
Rot. Bonds6

About ethyl 3-[2-(1H-benzimidazol-2-yl)-3-oxo-5-phenyl-1H-pyrazol-4-yl]propanoate

ethyl 3-[2-(1H-benzimidazol-2-yl)-3-oxo-5-phenyl-1H-pyrazol-4-yl]propanoate (PubChem CID 16584269) has the molecular formula C21H20N4O3 and a molecular weight of 376.42 g/mol. Its IUPAC name is ethyl 3-[2-(1H-benzimidazol-2-yl)-3-oxo-5-phenyl-1H-pyrazol-4-yl]propanoate.

Molecular Properties

Compound Nameethyl 3-[2-(1H-benzimidazol-2-yl)-3-oxo-5-phenyl-1H-pyrazol-4-yl]propanoate
PubChem CID16584269
Molecular FormulaC21H20N4O3
Molecular Weight376.42 g/mol
Exact Mass376.15
IUPAC Nameethyl 3-[2-(1H-benzimidazol-2-yl)-3-oxo-5-phenyl-1H-pyrazol-4-yl]propanoate
SMILESCCOC(=O)CCc1c(-c2ccccc2)[nH]n(-c2nc3ccccc3[nH]2)c1=O
InChIInChI=1S/C21H20N4O3/c1-2-28-18(26)13-12-15-19(14-8-4-3-5-9-14)24-25(20(15)27)21-22-16-10-6-7-11-17(16)23-21/h3-11,24H,2,12-13H2,1H3,(H,22,23)
InChIKeyQVHKKHLQYYIMHG-UHFFFAOYSA-N
XLogP3.20
TPSA92.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.42
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2-(1H-benzimidazol-2-yl)-3-oxo-5-phenyl-1H-pyrazol-4-yl]propanoate?
The IUPAC name of ethyl 3-[2-(1H-benzimidazol-2-yl)-3-oxo-5-phenyl-1H-pyrazol-4-yl]propanoate (CID 16584269) is ethyl 3-[2-(1H-benzimidazol-2-yl)-3-oxo-5-phenyl-1H-pyrazol-4-yl]propanoate.
What is the SMILES notation for ethyl 3-[2-(1H-benzimidazol-2-yl)-3-oxo-5-phenyl-1H-pyrazol-4-yl]propanoate?
The canonical SMILES for ethyl 3-[2-(1H-benzimidazol-2-yl)-3-oxo-5-phenyl-1H-pyrazol-4-yl]propanoate is CCOC(=O)CCc1c(-c2ccccc2)[nH]n(-c2nc3ccccc3[nH]2)c1=O.
What is the InChIKey of ethyl 3-[2-(1H-benzimidazol-2-yl)-3-oxo-5-phenyl-1H-pyrazol-4-yl]propanoate?
The InChIKey is QVHKKHLQYYIMHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O3/c1-2-28-18(26)13-12-15-19(14-8-4-3-5-9-14)24-25(20(15)27)21-22-16-10-6-7-11-17(16)23-21/h3-11,24H,2,12-13H2,1H3,(H,22,23).
What are the key properties of ethyl 3-[2-(1H-benzimidazol-2-yl)-3-oxo-5-phenyl-1H-pyrazol-4-yl]propanoate?
ethyl 3-[2-(1H-benzimidazol-2-yl)-3-oxo-5-phenyl-1H-pyrazol-4-yl]propanoate has a molecular weight of 376.42 g/mol, XLogP of 3.20, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[2-(1H-benzimidazol-2-yl)-3-oxo-5-phenyl-1H-pyrazol-4-yl]propanoate is sourced from PubChem (CID 16584269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).