6-[(E)-2-[2-(difluoromethoxy)phenyl]ethenyl]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one

C20H14F2N4O2 — CID 135401286

IUPAC6-[(E)-2-[2-(difluoromethoxy)phenyl]ethenyl]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESO=c1[nH]c(/C=C/c2ccccc2OC(F)F)nc2c1cnn2-c1ccccc1
InChIInChI=1S/C20H14F2N4O2/c21-20(22)28-16-9-5-4-6-13(16)10-11-17-24-18-15(19(27)25-17)12-23-26(18)14-7-2-1-3-8-14/h1-12,20H,(H,24,25,27)/b11-10+
InChIKeyWYQUENRSDJMEDQ-ZHACJKMWSA-N
MW380.35 g/mol
LogP3.88
Rot. Bonds5

About 6-[(E)-2-[2-(difluoromethoxy)phenyl]ethenyl]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one

6-[(E)-2-[2-(difluoromethoxy)phenyl]ethenyl]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 135401286) has the molecular formula C20H14F2N4O2 and a molecular weight of 380.35 g/mol. Its IUPAC name is 6-[(E)-2-[2-(difluoromethoxy)phenyl]ethenyl]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-[(E)-2-[2-(difluoromethoxy)phenyl]ethenyl]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
PubChem CID135401286
Molecular FormulaC20H14F2N4O2
Molecular Weight380.35 g/mol
Exact Mass380.11
IUPAC Name6-[(E)-2-[2-(difluoromethoxy)phenyl]ethenyl]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESO=c1[nH]c(/C=C/c2ccccc2OC(F)F)nc2c1cnn2-c1ccccc1
InChIInChI=1S/C20H14F2N4O2/c21-20(22)28-16-9-5-4-6-13(16)10-11-17-24-18-15(19(27)25-17)12-23-26(18)14-7-2-1-3-8-14/h1-12,20H,(H,24,25,27)/b11-10+
InChIKeyWYQUENRSDJMEDQ-ZHACJKMWSA-N
XLogP3.88
TPSA72.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.35
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[(E)-2-[2-(difluoromethoxy)phenyl]ethenyl]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 6-[(E)-2-[2-(difluoromethoxy)phenyl]ethenyl]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one (CID 135401286) is 6-[(E)-2-[2-(difluoromethoxy)phenyl]ethenyl]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 6-[(E)-2-[2-(difluoromethoxy)phenyl]ethenyl]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 6-[(E)-2-[2-(difluoromethoxy)phenyl]ethenyl]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one is O=c1[nH]c(/C=C/c2ccccc2OC(F)F)nc2c1cnn2-c1ccccc1.
What is the InChIKey of 6-[(E)-2-[2-(difluoromethoxy)phenyl]ethenyl]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is WYQUENRSDJMEDQ-ZHACJKMWSA-N. The full InChI is InChI=1S/C20H14F2N4O2/c21-20(22)28-16-9-5-4-6-13(16)10-11-17-24-18-15(19(27)25-17)12-23-26(18)14-7-2-1-3-8-14/h1-12,20H,(H,24,25,27)/b11-10+.
What are the key properties of 6-[(E)-2-[2-(difluoromethoxy)phenyl]ethenyl]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one?
6-[(E)-2-[2-(difluoromethoxy)phenyl]ethenyl]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 380.35 g/mol, XLogP of 3.88, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(E)-2-[2-(difluoromethoxy)phenyl]ethenyl]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 135401286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).