[1-(1H-benzimidazol-2-yl)-3-phenylpyrazol-5-yl] 2-ethylhexanoate

C24H26N4O2 — CID 16584229

IUPAC[1-(1H-benzimidazol-2-yl)-3-phenylpyrazol-5-yl] 2-ethylhexanoate
SMILESCCCCC(CC)C(=O)Oc1cc(-c2ccccc2)nn1-c1nc2ccccc2[nH]1
InChIInChI=1S/C24H26N4O2/c1-3-5-11-17(4-2)23(29)30-22-16-21(18-12-7-6-8-13-18)27-28(22)24-25-19-14-9-10-15-20(19)26-24/h6-10,12-17H,3-5,11H2,1-2H3,(H,25,26)
InChIKeyXYJHNPRQVRDXGY-UHFFFAOYSA-N
MW402.50 g/mol
LogP5.54
Rot. Bonds8

About [1-(1H-benzimidazol-2-yl)-3-phenylpyrazol-5-yl] 2-ethylhexanoate

[1-(1H-benzimidazol-2-yl)-3-phenylpyrazol-5-yl] 2-ethylhexanoate (PubChem CID 16584229) has the molecular formula C24H26N4O2 and a molecular weight of 402.50 g/mol. Its IUPAC name is [1-(1H-benzimidazol-2-yl)-3-phenylpyrazol-5-yl] 2-ethylhexanoate.

Molecular Properties

Compound Name[1-(1H-benzimidazol-2-yl)-3-phenylpyrazol-5-yl] 2-ethylhexanoate
PubChem CID16584229
Molecular FormulaC24H26N4O2
Molecular Weight402.50 g/mol
Exact Mass402.21
IUPAC Name[1-(1H-benzimidazol-2-yl)-3-phenylpyrazol-5-yl] 2-ethylhexanoate
SMILESCCCCC(CC)C(=O)Oc1cc(-c2ccccc2)nn1-c1nc2ccccc2[nH]1
InChIInChI=1S/C24H26N4O2/c1-3-5-11-17(4-2)23(29)30-22-16-21(18-12-7-6-8-13-18)27-28(22)24-25-19-14-9-10-15-20(19)26-24/h6-10,12-17H,3-5,11H2,1-2H3,(H,25,26)
InChIKeyXYJHNPRQVRDXGY-UHFFFAOYSA-N
XLogP5.54
TPSA72.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.50
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [1-(1H-benzimidazol-2-yl)-3-phenylpyrazol-5-yl] 2-ethylhexanoate?
The IUPAC name of [1-(1H-benzimidazol-2-yl)-3-phenylpyrazol-5-yl] 2-ethylhexanoate (CID 16584229) is [1-(1H-benzimidazol-2-yl)-3-phenylpyrazol-5-yl] 2-ethylhexanoate.
What is the SMILES notation for [1-(1H-benzimidazol-2-yl)-3-phenylpyrazol-5-yl] 2-ethylhexanoate?
The canonical SMILES for [1-(1H-benzimidazol-2-yl)-3-phenylpyrazol-5-yl] 2-ethylhexanoate is CCCCC(CC)C(=O)Oc1cc(-c2ccccc2)nn1-c1nc2ccccc2[nH]1.
What is the InChIKey of [1-(1H-benzimidazol-2-yl)-3-phenylpyrazol-5-yl] 2-ethylhexanoate?
The InChIKey is XYJHNPRQVRDXGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O2/c1-3-5-11-17(4-2)23(29)30-22-16-21(18-12-7-6-8-13-18)27-28(22)24-25-19-14-9-10-15-20(19)26-24/h6-10,12-17H,3-5,11H2,1-2H3,(H,25,26).
What are the key properties of [1-(1H-benzimidazol-2-yl)-3-phenylpyrazol-5-yl] 2-ethylhexanoate?
[1-(1H-benzimidazol-2-yl)-3-phenylpyrazol-5-yl] 2-ethylhexanoate has a molecular weight of 402.50 g/mol, XLogP of 5.54, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(1H-benzimidazol-2-yl)-3-phenylpyrazol-5-yl] 2-ethylhexanoate is sourced from PubChem (CID 16584229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).