1-(4-fluorophenyl)-6-[(4-fluorophenyl)methylsulfanyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one

C18H12F2N4OS — CID 135440921

IUPAC1-(4-fluorophenyl)-6-[(4-fluorophenyl)methylsulfanyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESO=c1[nH]c(SCc2ccc(F)cc2)nc2c1cnn2-c1ccc(F)cc1
InChIInChI=1S/C18H12F2N4OS/c19-12-3-1-11(2-4-12)10-26-18-22-16-15(17(25)23-18)9-21-24(16)14-7-5-13(20)6-8-14/h1-9H,10H2,(H,22,23,25)
InChIKeyNSCIFUGELZRSPZ-UHFFFAOYSA-N
MW370.38 g/mol
LogP3.68
Rot. Bonds4

About 1-(4-fluorophenyl)-6-[(4-fluorophenyl)methylsulfanyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one

1-(4-fluorophenyl)-6-[(4-fluorophenyl)methylsulfanyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 135440921) has the molecular formula C18H12F2N4OS and a molecular weight of 370.38 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-6-[(4-fluorophenyl)methylsulfanyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name1-(4-fluorophenyl)-6-[(4-fluorophenyl)methylsulfanyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
PubChem CID135440921
Molecular FormulaC18H12F2N4OS
Molecular Weight370.38 g/mol
Exact Mass370.07
IUPAC Name1-(4-fluorophenyl)-6-[(4-fluorophenyl)methylsulfanyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESO=c1[nH]c(SCc2ccc(F)cc2)nc2c1cnn2-c1ccc(F)cc1
InChIInChI=1S/C18H12F2N4OS/c19-12-3-1-11(2-4-12)10-26-18-22-16-15(17(25)23-18)9-21-24(16)14-7-5-13(20)6-8-14/h1-9H,10H2,(H,22,23,25)
InChIKeyNSCIFUGELZRSPZ-UHFFFAOYSA-N
XLogP3.68
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.38
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-((1-(3-Chlorophenyl)-4-oxo-4,5-dihydro-1H-pyrazolo[3,4-d]pyrimidin-6-yl)thio)propanamide
CID 135398509
1H-Pyrazolo(3,4-d)pyrimidin-4-one, 4,5-dihydro-5-benzyl-1-phenyl-
CID 714182
1,5-dihydro-1-phenyl-4H-pyrazolo(3,4-d)pyrimidin-4-one
CID 135408735
3-[4-({4-oxo-2H,4H,5H-pyrazolo[3,4-d]pyrimidin-2-yl}methyl)phenyl]-1-[4-(trifluoromethyl)phenyl]urea
CID 135869421
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)-1H,4H,5H-pyrazolo[3,4-d]pyrimidin-4-one
CID 135473046
1-(4-fluorophenyl)-3-[4-({4-oxo-2H,4H,5H-pyrazolo[3,4-d]pyrimidin-2-yl}methyl)phenyl]urea
CID 135869420
5-Amino-6-ethylsulfanyl-1-phenylpyrazolo[3,4-d]pyrimidin-4-one
CID 940122
5-Amino-1-phenyl-6-prop-2-enylsulfanylpyrazolo[3,4-d]pyrimidin-4-one
CID 1855852

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-6-[(4-fluorophenyl)methylsulfanyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 1-(4-fluorophenyl)-6-[(4-fluorophenyl)methylsulfanyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one (CID 135440921) is 1-(4-fluorophenyl)-6-[(4-fluorophenyl)methylsulfanyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 1-(4-fluorophenyl)-6-[(4-fluorophenyl)methylsulfanyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 1-(4-fluorophenyl)-6-[(4-fluorophenyl)methylsulfanyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one is O=c1[nH]c(SCc2ccc(F)cc2)nc2c1cnn2-c1ccc(F)cc1.
What is the InChIKey of 1-(4-fluorophenyl)-6-[(4-fluorophenyl)methylsulfanyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is NSCIFUGELZRSPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12F2N4OS/c19-12-3-1-11(2-4-12)10-26-18-22-16-15(17(25)23-18)9-21-24(16)14-7-5-13(20)6-8-14/h1-9H,10H2,(H,22,23,25).
What are the key properties of 1-(4-fluorophenyl)-6-[(4-fluorophenyl)methylsulfanyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
1-(4-fluorophenyl)-6-[(4-fluorophenyl)methylsulfanyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 370.38 g/mol, XLogP of 3.68, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-6-[(4-fluorophenyl)methylsulfanyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 135440921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).