6-[(3-chloro-4-fluorophenyl)methyl]-1-(oxan-4-yl)-5,7a-dihydro-3aH-pyrazolo[3,4-d]pyrimidin-4-one

C17H18ClFN4O2 — CID 70246424

IUPAC6-[(3-chloro-4-fluorophenyl)methyl]-1-(oxan-4-yl)-5,7a-dihydro-3aH-pyrazolo[3,4-d]pyrimidin-4-one
SMILESO=C1NC(Cc2ccc(F)c(Cl)c2)=NC2C1C=NN2C1CCOCC1
InChIInChI=1S/C17H18ClFN4O2/c18-13-7-10(1-2-14(13)19)8-15-21-16-12(17(24)22-15)9-20-23(16)11-3-5-25-6-4-11/h1-2,7,9,11-12,16H,3-6,8H2,(H,21,22,24)
InChIKeyVHXSFJGLDWMQPR-UHFFFAOYSA-N
MW364.81 g/mol
LogP1.97
Rot. Bonds3

About 6-[(3-chloro-4-fluorophenyl)methyl]-1-(oxan-4-yl)-5,7a-dihydro-3aH-pyrazolo[3,4-d]pyrimidin-4-one

6-[(3-chloro-4-fluorophenyl)methyl]-1-(oxan-4-yl)-5,7a-dihydro-3aH-pyrazolo[3,4-d]pyrimidin-4-one (PubChem CID 70246424) has the molecular formula C17H18ClFN4O2 and a molecular weight of 364.81 g/mol. Its IUPAC name is 6-[(3-chloro-4-fluorophenyl)methyl]-1-(oxan-4-yl)-5,7a-dihydro-3aH-pyrazolo[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-[(3-chloro-4-fluorophenyl)methyl]-1-(oxan-4-yl)-5,7a-dihydro-3aH-pyrazolo[3,4-d]pyrimidin-4-one
PubChem CID70246424
Molecular FormulaC17H18ClFN4O2
Molecular Weight364.81 g/mol
Exact Mass364.11
IUPAC Name6-[(3-chloro-4-fluorophenyl)methyl]-1-(oxan-4-yl)-5,7a-dihydro-3aH-pyrazolo[3,4-d]pyrimidin-4-one
SMILESO=C1NC(Cc2ccc(F)c(Cl)c2)=NC2C1C=NN2C1CCOCC1
InChIInChI=1S/C17H18ClFN4O2/c18-13-7-10(1-2-14(13)19)8-15-21-16-12(17(24)22-15)9-20-23(16)11-3-5-25-6-4-11/h1-2,7,9,11-12,16H,3-6,8H2,(H,21,22,24)
InChIKeyVHXSFJGLDWMQPR-UHFFFAOYSA-N
XLogP1.97
TPSA66.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.81
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[(3-chloro-4-fluorophenyl)methyl]-1-(oxan-4-yl)-5,7a-dihydro-3aH-pyrazolo[3,4-d]pyrimidin-4-one?
The IUPAC name of 6-[(3-chloro-4-fluorophenyl)methyl]-1-(oxan-4-yl)-5,7a-dihydro-3aH-pyrazolo[3,4-d]pyrimidin-4-one (CID 70246424) is 6-[(3-chloro-4-fluorophenyl)methyl]-1-(oxan-4-yl)-5,7a-dihydro-3aH-pyrazolo[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 6-[(3-chloro-4-fluorophenyl)methyl]-1-(oxan-4-yl)-5,7a-dihydro-3aH-pyrazolo[3,4-d]pyrimidin-4-one?
The canonical SMILES for 6-[(3-chloro-4-fluorophenyl)methyl]-1-(oxan-4-yl)-5,7a-dihydro-3aH-pyrazolo[3,4-d]pyrimidin-4-one is O=C1NC(Cc2ccc(F)c(Cl)c2)=NC2C1C=NN2C1CCOCC1.
What is the InChIKey of 6-[(3-chloro-4-fluorophenyl)methyl]-1-(oxan-4-yl)-5,7a-dihydro-3aH-pyrazolo[3,4-d]pyrimidin-4-one?
The InChIKey is VHXSFJGLDWMQPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClFN4O2/c18-13-7-10(1-2-14(13)19)8-15-21-16-12(17(24)22-15)9-20-23(16)11-3-5-25-6-4-11/h1-2,7,9,11-12,16H,3-6,8H2,(H,21,22,24).
What are the key properties of 6-[(3-chloro-4-fluorophenyl)methyl]-1-(oxan-4-yl)-5,7a-dihydro-3aH-pyrazolo[3,4-d]pyrimidin-4-one?
6-[(3-chloro-4-fluorophenyl)methyl]-1-(oxan-4-yl)-5,7a-dihydro-3aH-pyrazolo[3,4-d]pyrimidin-4-one has a molecular weight of 364.81 g/mol, XLogP of 1.97, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3-chloro-4-fluorophenyl)methyl]-1-(oxan-4-yl)-5,7a-dihydro-3aH-pyrazolo[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 70246424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).