5-(3-ethyl-1-phenyl-5-pyrimidin-2-yloxypyrazol-4-yl)oxybenzene-1,3-dicarbonitrile

C23H16N6O2 — CID 10047020

IUPAC5-(3-ethyl-1-phenyl-5-pyrimidin-2-yloxypyrazol-4-yl)oxybenzene-1,3-dicarbonitrile
SMILESCCc1nn(-c2ccccc2)c(Oc2ncccn2)c1Oc1cc(C#N)cc(C#N)c1
InChIInChI=1S/C23H16N6O2/c1-2-20-21(30-19-12-16(14-24)11-17(13-19)15-25)22(31-23-26-9-6-10-27-23)29(28-20)18-7-4-3-5-8-18/h3-13H,2H2,1H3
InChIKeyGPFBVFHRIULUFO-UHFFFAOYSA-N
MW408.42 g/mol
LogP4.55
Rot. Bonds6

About 5-(3-ethyl-1-phenyl-5-pyrimidin-2-yloxypyrazol-4-yl)oxybenzene-1,3-dicarbonitrile

5-(3-ethyl-1-phenyl-5-pyrimidin-2-yloxypyrazol-4-yl)oxybenzene-1,3-dicarbonitrile (PubChem CID 10047020) has the molecular formula C23H16N6O2 and a molecular weight of 408.42 g/mol. Its IUPAC name is 5-(3-ethyl-1-phenyl-5-pyrimidin-2-yloxypyrazol-4-yl)oxybenzene-1,3-dicarbonitrile.

Molecular Properties

Compound Name5-(3-ethyl-1-phenyl-5-pyrimidin-2-yloxypyrazol-4-yl)oxybenzene-1,3-dicarbonitrile
PubChem CID10047020
Molecular FormulaC23H16N6O2
Molecular Weight408.42 g/mol
Exact Mass408.13
IUPAC Name5-(3-ethyl-1-phenyl-5-pyrimidin-2-yloxypyrazol-4-yl)oxybenzene-1,3-dicarbonitrile
SMILESCCc1nn(-c2ccccc2)c(Oc2ncccn2)c1Oc1cc(C#N)cc(C#N)c1
InChIInChI=1S/C23H16N6O2/c1-2-20-21(30-19-12-16(14-24)11-17(13-19)15-25)22(31-23-26-9-6-10-27-23)29(28-20)18-7-4-3-5-8-18/h3-13H,2H2,1H3
InChIKeyGPFBVFHRIULUFO-UHFFFAOYSA-N
XLogP4.55
TPSA109.64 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.42
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-(3-ethyl-1-phenyl-5-pyrimidin-2-yloxypyrazol-4-yl)oxybenzene-1,3-dicarbonitrile?
The IUPAC name of 5-(3-ethyl-1-phenyl-5-pyrimidin-2-yloxypyrazol-4-yl)oxybenzene-1,3-dicarbonitrile (CID 10047020) is 5-(3-ethyl-1-phenyl-5-pyrimidin-2-yloxypyrazol-4-yl)oxybenzene-1,3-dicarbonitrile.
What is the SMILES notation for 5-(3-ethyl-1-phenyl-5-pyrimidin-2-yloxypyrazol-4-yl)oxybenzene-1,3-dicarbonitrile?
The canonical SMILES for 5-(3-ethyl-1-phenyl-5-pyrimidin-2-yloxypyrazol-4-yl)oxybenzene-1,3-dicarbonitrile is CCc1nn(-c2ccccc2)c(Oc2ncccn2)c1Oc1cc(C#N)cc(C#N)c1.
What is the InChIKey of 5-(3-ethyl-1-phenyl-5-pyrimidin-2-yloxypyrazol-4-yl)oxybenzene-1,3-dicarbonitrile?
The InChIKey is GPFBVFHRIULUFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16N6O2/c1-2-20-21(30-19-12-16(14-24)11-17(13-19)15-25)22(31-23-26-9-6-10-27-23)29(28-20)18-7-4-3-5-8-18/h3-13H,2H2,1H3.
What are the key properties of 5-(3-ethyl-1-phenyl-5-pyrimidin-2-yloxypyrazol-4-yl)oxybenzene-1,3-dicarbonitrile?
5-(3-ethyl-1-phenyl-5-pyrimidin-2-yloxypyrazol-4-yl)oxybenzene-1,3-dicarbonitrile has a molecular weight of 408.42 g/mol, XLogP of 4.55, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-ethyl-1-phenyl-5-pyrimidin-2-yloxypyrazol-4-yl)oxybenzene-1,3-dicarbonitrile is sourced from PubChem (CID 10047020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).