1-(3-fluorophenyl)-6-[[2-(trifluoromethoxy)phenyl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one

C19H12F4N4O2 — CID 135884603

IUPAC1-(3-fluorophenyl)-6-[[2-(trifluoromethoxy)phenyl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESO=c1[nH]c(Cc2ccccc2OC(F)(F)F)nc2c1cnn2-c1cccc(F)c1
InChIInChI=1S/C19H12F4N4O2/c20-12-5-3-6-13(9-12)27-17-14(10-24-27)18(28)26-16(25-17)8-11-4-1-2-7-15(11)29-19(21,22)23/h1-7,9-10H,8H2,(H,25,26,28)
InChIKeyXBTVUNFAXRDTRG-UHFFFAOYSA-N
MW404.32 g/mol
LogP3.74
Rot. Bonds4

About 1-(3-fluorophenyl)-6-[[2-(trifluoromethoxy)phenyl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one

1-(3-fluorophenyl)-6-[[2-(trifluoromethoxy)phenyl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 135884603) has the molecular formula C19H12F4N4O2 and a molecular weight of 404.32 g/mol. Its IUPAC name is 1-(3-fluorophenyl)-6-[[2-(trifluoromethoxy)phenyl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name1-(3-fluorophenyl)-6-[[2-(trifluoromethoxy)phenyl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
PubChem CID135884603
Molecular FormulaC19H12F4N4O2
Molecular Weight404.32 g/mol
Exact Mass404.09
IUPAC Name1-(3-fluorophenyl)-6-[[2-(trifluoromethoxy)phenyl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESO=c1[nH]c(Cc2ccccc2OC(F)(F)F)nc2c1cnn2-c1cccc(F)c1
InChIInChI=1S/C19H12F4N4O2/c20-12-5-3-6-13(9-12)27-17-14(10-24-27)18(28)26-16(25-17)8-11-4-1-2-7-15(11)29-19(21,22)23/h1-7,9-10H,8H2,(H,25,26,28)
InChIKeyXBTVUNFAXRDTRG-UHFFFAOYSA-N
XLogP3.74
TPSA72.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.32
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-(3-fluorophenyl)-6-[[2-(trifluoromethoxy)phenyl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(3-fluorophenyl)-6-[[2-(trifluoromethoxy)phenyl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 1-(3-fluorophenyl)-6-[[2-(trifluoromethoxy)phenyl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one (CID 135884603) is 1-(3-fluorophenyl)-6-[[2-(trifluoromethoxy)phenyl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 1-(3-fluorophenyl)-6-[[2-(trifluoromethoxy)phenyl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 1-(3-fluorophenyl)-6-[[2-(trifluoromethoxy)phenyl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one is O=c1[nH]c(Cc2ccccc2OC(F)(F)F)nc2c1cnn2-c1cccc(F)c1.
What is the InChIKey of 1-(3-fluorophenyl)-6-[[2-(trifluoromethoxy)phenyl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is XBTVUNFAXRDTRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12F4N4O2/c20-12-5-3-6-13(9-12)27-17-14(10-24-27)18(28)26-16(25-17)8-11-4-1-2-7-15(11)29-19(21,22)23/h1-7,9-10H,8H2,(H,25,26,28).
What are the key properties of 1-(3-fluorophenyl)-6-[[2-(trifluoromethoxy)phenyl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
1-(3-fluorophenyl)-6-[[2-(trifluoromethoxy)phenyl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 404.32 g/mol, XLogP of 3.74, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluorophenyl)-6-[[2-(trifluoromethoxy)phenyl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 135884603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).