1-(cyclopropylmethyl)-6-[(3-fluorophenyl)methylsulfanyl]-5-phenylpyrazolo[5,4-d]pyrimidin-4-one

C22H19FN4OS — CID 139413701

IUPAC1-(cyclopropylmethyl)-6-[(3-fluorophenyl)methylsulfanyl]-5-phenylpyrazolo[5,4-d]pyrimidin-4-one
SMILESO=c1c2cnn(CC3CC3)c2nc(SCc2cccc(F)c2)n1-c1ccccc1
InChIInChI=1S/C22H19FN4OS/c23-17-6-4-5-16(11-17)14-29-22-25-20-19(12-24-26(20)13-15-9-10-15)21(28)27(22)18-7-2-1-3-8-18/h1-8,11-12,15H,9-10,13-14H2
InChIKeyLCTDEBWGGOLDFQ-UHFFFAOYSA-N
MW406.49 g/mol
LogP4.42
Rot. Bonds6

About 1-(cyclopropylmethyl)-6-[(3-fluorophenyl)methylsulfanyl]-5-phenylpyrazolo[5,4-d]pyrimidin-4-one

1-(cyclopropylmethyl)-6-[(3-fluorophenyl)methylsulfanyl]-5-phenylpyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 139413701) has the molecular formula C22H19FN4OS and a molecular weight of 406.49 g/mol. Its IUPAC name is 1-(cyclopropylmethyl)-6-[(3-fluorophenyl)methylsulfanyl]-5-phenylpyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name1-(cyclopropylmethyl)-6-[(3-fluorophenyl)methylsulfanyl]-5-phenylpyrazolo[5,4-d]pyrimidin-4-one
PubChem CID139413701
Molecular FormulaC22H19FN4OS
Molecular Weight406.49 g/mol
Exact Mass406.13
IUPAC Name1-(cyclopropylmethyl)-6-[(3-fluorophenyl)methylsulfanyl]-5-phenylpyrazolo[5,4-d]pyrimidin-4-one
SMILESO=c1c2cnn(CC3CC3)c2nc(SCc2cccc(F)c2)n1-c1ccccc1
InChIInChI=1S/C22H19FN4OS/c23-17-6-4-5-16(11-17)14-29-22-25-20-19(12-24-26(20)13-15-9-10-15)21(28)27(22)18-7-2-1-3-8-18/h1-8,11-12,15H,9-10,13-14H2
InChIKeyLCTDEBWGGOLDFQ-UHFFFAOYSA-N
XLogP4.42
TPSA52.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.49
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1H-Pyrazolo(3,4-d)pyrimidin-4-one, 4,5-dihydro-5-benzyl-1-phenyl-
CID 714182
6-[(3-fluorophenyl)methylsulfanyl]-5-(2-methylphenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-one
CID 3248741
6-{[(3-fluorophenyl)methyl]sulfanyl}-2-(oxetan-3-yl)-5-phenyl-2,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one
CID 132258507
1-methyl-5-phenyl-6-{[(1R)-1-phenylethyl]sulfanyl}-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one
CID 132259554
5-Allyl-6-benzyl-1-phenyl-1,5-dihydro-pyrazolo[3,4-d]pyrimidin-4-one
CID 722802
1-(4-Fluorophenyl)-6-methyl-5-(3-methylphenyl)-1H,4H,5H-pyrazolo[3,4-D]pyrimidin-4-one
CID 3242334
6-[(3-Fluorophenyl)methylsulfanyl]-5-(2-methylphenyl)-2-(oxetan-3-yl)pyrazolo[3,4-d]pyrimidin-4-one
CID 132258516
6-[(3-Fluorophenyl)methylsulfanyl]-2-methyl-5-phenylpyrazolo[3,4-d]pyrimidin-4-one
CID 132258587
2-(Oxetan-3-yl)-5-phenyl-6-(1-phenylethylsulfanyl)pyrazolo[3,4-d]pyrimidin-4-one
CID 132258600
6-[(3-Fluorophenyl)methylsulfanyl]-2-methyl-5-(2-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-one
CID 132258626
6-[2-(3-Fluorophenyl)ethyl]-1-methyl-5-phenylpyrazolo[5,4-d]pyrimidin-4-one
CID 132258853
6-[(3-Fluorophenyl)methylsulfanyl]-1-methyl-5-phenylpyrazolo[5,4-d]pyrimidin-4-one
CID 132258961

Frequently Asked Questions

What is the IUPAC name of 1-(cyclopropylmethyl)-6-[(3-fluorophenyl)methylsulfanyl]-5-phenylpyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 1-(cyclopropylmethyl)-6-[(3-fluorophenyl)methylsulfanyl]-5-phenylpyrazolo[5,4-d]pyrimidin-4-one (CID 139413701) is 1-(cyclopropylmethyl)-6-[(3-fluorophenyl)methylsulfanyl]-5-phenylpyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 1-(cyclopropylmethyl)-6-[(3-fluorophenyl)methylsulfanyl]-5-phenylpyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 1-(cyclopropylmethyl)-6-[(3-fluorophenyl)methylsulfanyl]-5-phenylpyrazolo[5,4-d]pyrimidin-4-one is O=c1c2cnn(CC3CC3)c2nc(SCc2cccc(F)c2)n1-c1ccccc1.
What is the InChIKey of 1-(cyclopropylmethyl)-6-[(3-fluorophenyl)methylsulfanyl]-5-phenylpyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is LCTDEBWGGOLDFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FN4OS/c23-17-6-4-5-16(11-17)14-29-22-25-20-19(12-24-26(20)13-15-9-10-15)21(28)27(22)18-7-2-1-3-8-18/h1-8,11-12,15H,9-10,13-14H2.
What are the key properties of 1-(cyclopropylmethyl)-6-[(3-fluorophenyl)methylsulfanyl]-5-phenylpyrazolo[5,4-d]pyrimidin-4-one?
1-(cyclopropylmethyl)-6-[(3-fluorophenyl)methylsulfanyl]-5-phenylpyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 406.49 g/mol, XLogP of 4.42, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclopropylmethyl)-6-[(3-fluorophenyl)methylsulfanyl]-5-phenylpyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 139413701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).