6-[(3-fluorophenyl)methylsulfanyl]-1-(4-nitrophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one

C18H12FN5O3S — CID 135748657

IUPAC6-[(3-fluorophenyl)methylsulfanyl]-1-(4-nitrophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESO=c1[nH]c(SCc2cccc(F)c2)nc2c1cnn2-c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H12FN5O3S/c19-12-3-1-2-11(8-12)10-28-18-21-16-15(17(25)22-18)9-20-23(16)13-4-6-14(7-5-13)24(26)27/h1-9H,10H2,(H,21,22,25)
InChIKeyAABPDZYPKUQGDB-UHFFFAOYSA-N
MW397.39 g/mol
LogP3.45
Rot. Bonds5

About 6-[(3-fluorophenyl)methylsulfanyl]-1-(4-nitrophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one

6-[(3-fluorophenyl)methylsulfanyl]-1-(4-nitrophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 135748657) has the molecular formula C18H12FN5O3S and a molecular weight of 397.39 g/mol. Its IUPAC name is 6-[(3-fluorophenyl)methylsulfanyl]-1-(4-nitrophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-[(3-fluorophenyl)methylsulfanyl]-1-(4-nitrophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
PubChem CID135748657
Molecular FormulaC18H12FN5O3S
Molecular Weight397.39 g/mol
Exact Mass397.06
IUPAC Name6-[(3-fluorophenyl)methylsulfanyl]-1-(4-nitrophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESO=c1[nH]c(SCc2cccc(F)c2)nc2c1cnn2-c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H12FN5O3S/c19-12-3-1-2-11(8-12)10-28-18-21-16-15(17(25)22-18)9-20-23(16)13-4-6-14(7-5-13)24(26)27/h1-9H,10H2,(H,21,22,25)
InChIKeyAABPDZYPKUQGDB-UHFFFAOYSA-N
XLogP3.45
TPSA106.71 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.39
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(4-chlorophenyl)-6-[(3-nitrophenyl)methylsulfanyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 86261713
1-(4-fluorophenyl)-6-[(4-methylphenyl)methylsulfanyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 135423587
1-(4-methoxyphenyl)-6-[(3-methylphenyl)methylsulfanyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 136637707
6-benzylsulfanyl-1-(4-chlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 135526681
1-(4-methylphenyl)-6-[(4-methylphenyl)methylsulfanyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 135529304
1-(3-chlorophenyl)-6-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 136637443
1-(3-chlorophenyl)-6-[(3,4-dichlorophenyl)methylsulfanyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 136637477
6-[(4-chlorophenyl)methylsulfanyl]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 135498660
N-(4-bromophenyl)-2-[[1-(4-nitrophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetamide
CID 135718851
6-[(3,4-dichlorophenyl)methylsulfanyl]-1-(3-methylphenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 136637990
6-[(5-fluoro-1,3-benzoxazol-2-yl)methylsulfanyl]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 146636640
benzyl 2-[[1-(4-fluorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetate
CID 135847534

Frequently Asked Questions

What is the IUPAC name of 6-[(3-fluorophenyl)methylsulfanyl]-1-(4-nitrophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 6-[(3-fluorophenyl)methylsulfanyl]-1-(4-nitrophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one (CID 135748657) is 6-[(3-fluorophenyl)methylsulfanyl]-1-(4-nitrophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 6-[(3-fluorophenyl)methylsulfanyl]-1-(4-nitrophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 6-[(3-fluorophenyl)methylsulfanyl]-1-(4-nitrophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one is O=c1[nH]c(SCc2cccc(F)c2)nc2c1cnn2-c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 6-[(3-fluorophenyl)methylsulfanyl]-1-(4-nitrophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is AABPDZYPKUQGDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12FN5O3S/c19-12-3-1-2-11(8-12)10-28-18-21-16-15(17(25)22-18)9-20-23(16)13-4-6-14(7-5-13)24(26)27/h1-9H,10H2,(H,21,22,25).
What are the key properties of 6-[(3-fluorophenyl)methylsulfanyl]-1-(4-nitrophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
6-[(3-fluorophenyl)methylsulfanyl]-1-(4-nitrophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 397.39 g/mol, XLogP of 3.45, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3-fluorophenyl)methylsulfanyl]-1-(4-nitrophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 135748657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).