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

C18H12ClN5O3S — CID 86261713

IUPAC1-(4-chlorophenyl)-6-[(3-nitrophenyl)methylsulfanyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESO=c1[nH]c(SCc2cccc([N+](=O)[O-])c2)nc2c1cnn2-c1ccc(Cl)cc1
InChIInChI=1S/C18H12ClN5O3S/c19-12-4-6-13(7-5-12)23-16-15(9-20-23)17(25)22-18(21-16)28-10-11-2-1-3-14(8-11)24(26)27/h1-9H,10H2,(H,21,22,25)
InChIKeyWNCCNSPMZWUAGI-UHFFFAOYSA-N
MW413.85 g/mol
LogP3.96
Rot. Bonds5

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

1-(4-chlorophenyl)-6-[(3-nitrophenyl)methylsulfanyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 86261713) has the molecular formula C18H12ClN5O3S and a molecular weight of 413.85 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-6-[(3-nitrophenyl)methylsulfanyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name1-(4-chlorophenyl)-6-[(3-nitrophenyl)methylsulfanyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
PubChem CID86261713
Molecular FormulaC18H12ClN5O3S
Molecular Weight413.85 g/mol
Exact Mass413.03
IUPAC Name1-(4-chlorophenyl)-6-[(3-nitrophenyl)methylsulfanyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESO=c1[nH]c(SCc2cccc([N+](=O)[O-])c2)nc2c1cnn2-c1ccc(Cl)cc1
InChIInChI=1S/C18H12ClN5O3S/c19-12-4-6-13(7-5-12)23-16-15(9-20-23)17(25)22-18(21-16)28-10-11-2-1-3-14(8-11)24(26)27/h1-9H,10H2,(H,21,22,25)
InChIKeyWNCCNSPMZWUAGI-UHFFFAOYSA-N
XLogP3.96
TPSA106.71 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.85
LogP ≤ 53.96
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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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-6-[(3-nitrophenyl)methylsulfanyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 1-(4-chlorophenyl)-6-[(3-nitrophenyl)methylsulfanyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one (CID 86261713) is 1-(4-chlorophenyl)-6-[(3-nitrophenyl)methylsulfanyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 1-(4-chlorophenyl)-6-[(3-nitrophenyl)methylsulfanyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 1-(4-chlorophenyl)-6-[(3-nitrophenyl)methylsulfanyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one is O=c1[nH]c(SCc2cccc([N+](=O)[O-])c2)nc2c1cnn2-c1ccc(Cl)cc1.
What is the InChIKey of 1-(4-chlorophenyl)-6-[(3-nitrophenyl)methylsulfanyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is WNCCNSPMZWUAGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12ClN5O3S/c19-12-4-6-13(7-5-12)23-16-15(9-20-23)17(25)22-18(21-16)28-10-11-2-1-3-14(8-11)24(26)27/h1-9H,10H2,(H,21,22,25).
What are the key properties of 1-(4-chlorophenyl)-6-[(3-nitrophenyl)methylsulfanyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
1-(4-chlorophenyl)-6-[(3-nitrophenyl)methylsulfanyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 413.85 g/mol, XLogP of 3.96, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-6-[(3-nitrophenyl)methylsulfanyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 86261713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).