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

C16H17FN4OS — CID 135482515

IUPAC1-(4-fluorophenyl)-6-pentylsulfanyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCCCCCSc1nc2c(cnn2-c2ccc(F)cc2)c(=O)[nH]1
InChIInChI=1S/C16H17FN4OS/c1-2-3-4-9-23-16-19-14-13(15(22)20-16)10-18-21(14)12-7-5-11(17)6-8-12/h5-8,10H,2-4,9H2,1H3,(H,19,20,22)
InChIKeyKFPUUVYDEHALFL-UHFFFAOYSA-N
MW332.40 g/mol
LogP3.53
Rot. Bonds6

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

1-(4-fluorophenyl)-6-pentylsulfanyl-5H-pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 135482515) has the molecular formula C16H17FN4OS and a molecular weight of 332.40 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-6-pentylsulfanyl-5H-pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name1-(4-fluorophenyl)-6-pentylsulfanyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
PubChem CID135482515
Molecular FormulaC16H17FN4OS
Molecular Weight332.40 g/mol
Exact Mass332.11
IUPAC Name1-(4-fluorophenyl)-6-pentylsulfanyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCCCCCSc1nc2c(cnn2-c2ccc(F)cc2)c(=O)[nH]1
InChIInChI=1S/C16H17FN4OS/c1-2-3-4-9-23-16-19-14-13(15(22)20-16)10-18-21(14)12-7-5-11(17)6-8-12/h5-8,10H,2-4,9H2,1H3,(H,19,20,22)
InChIKeyKFPUUVYDEHALFL-UHFFFAOYSA-N
XLogP3.53
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-6-pentylsulfanyl-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 1-(4-fluorophenyl)-6-pentylsulfanyl-5H-pyrazolo[5,4-d]pyrimidin-4-one (CID 135482515) is 1-(4-fluorophenyl)-6-pentylsulfanyl-5H-pyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 1-(4-fluorophenyl)-6-pentylsulfanyl-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 1-(4-fluorophenyl)-6-pentylsulfanyl-5H-pyrazolo[5,4-d]pyrimidin-4-one is CCCCCSc1nc2c(cnn2-c2ccc(F)cc2)c(=O)[nH]1.
What is the InChIKey of 1-(4-fluorophenyl)-6-pentylsulfanyl-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is KFPUUVYDEHALFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17FN4OS/c1-2-3-4-9-23-16-19-14-13(15(22)20-16)10-18-21(14)12-7-5-11(17)6-8-12/h5-8,10H,2-4,9H2,1H3,(H,19,20,22).
What are the key properties of 1-(4-fluorophenyl)-6-pentylsulfanyl-5H-pyrazolo[5,4-d]pyrimidin-4-one?
1-(4-fluorophenyl)-6-pentylsulfanyl-5H-pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 332.40 g/mol, XLogP of 3.53, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-6-pentylsulfanyl-5H-pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 135482515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).