5-(3-chloro-4-methylphenyl)-6-[(2-fluorophenyl)methylsulfanyl]-2,3,3a,7a-tetrahydro-1H-pyrazolo[3,4-d]pyrimidin-4-one

C19H18ClFN4OS — CID 134128049

IUPAC5-(3-chloro-4-methylphenyl)-6-[(2-fluorophenyl)methylsulfanyl]-2,3,3a,7a-tetrahydro-1H-pyrazolo[3,4-d]pyrimidin-4-one
SMILESCc1ccc(N2C(=O)C3CNNC3N=C2SCc2ccccc2F)cc1Cl
InChIInChI=1S/C19H18ClFN4OS/c1-11-6-7-13(8-15(11)20)25-18(26)14-9-22-24-17(14)23-19(25)27-10-12-4-2-3-5-16(12)21/h2-8,14,17,22,24H,9-10H2,1H3
InChIKeyLVDMXEAWKBRXGR-UHFFFAOYSA-N
MW404.90 g/mol
LogP3.47
Rot. Bonds3

About 5-(3-chloro-4-methylphenyl)-6-[(2-fluorophenyl)methylsulfanyl]-2,3,3a,7a-tetrahydro-1H-pyrazolo[3,4-d]pyrimidin-4-one

5-(3-chloro-4-methylphenyl)-6-[(2-fluorophenyl)methylsulfanyl]-2,3,3a,7a-tetrahydro-1H-pyrazolo[3,4-d]pyrimidin-4-one (PubChem CID 134128049) has the molecular formula C19H18ClFN4OS and a molecular weight of 404.90 g/mol. Its IUPAC name is 5-(3-chloro-4-methylphenyl)-6-[(2-fluorophenyl)methylsulfanyl]-2,3,3a,7a-tetrahydro-1H-pyrazolo[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name5-(3-chloro-4-methylphenyl)-6-[(2-fluorophenyl)methylsulfanyl]-2,3,3a,7a-tetrahydro-1H-pyrazolo[3,4-d]pyrimidin-4-one
PubChem CID134128049
Molecular FormulaC19H18ClFN4OS
Molecular Weight404.90 g/mol
Exact Mass404.09
IUPAC Name5-(3-chloro-4-methylphenyl)-6-[(2-fluorophenyl)methylsulfanyl]-2,3,3a,7a-tetrahydro-1H-pyrazolo[3,4-d]pyrimidin-4-one
SMILESCc1ccc(N2C(=O)C3CNNC3N=C2SCc2ccccc2F)cc1Cl
InChIInChI=1S/C19H18ClFN4OS/c1-11-6-7-13(8-15(11)20)25-18(26)14-9-22-24-17(14)23-19(25)27-10-12-4-2-3-5-16(12)21/h2-8,14,17,22,24H,9-10H2,1H3
InChIKeyLVDMXEAWKBRXGR-UHFFFAOYSA-N
XLogP3.47
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.90
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(3-chloro-4-methylphenyl)-6-[(2-fluorophenyl)methylsulfanyl]-2,3,3a,7a-tetrahydro-1H-pyrazolo[3,4-d]pyrimidin-4-one?
The IUPAC name of 5-(3-chloro-4-methylphenyl)-6-[(2-fluorophenyl)methylsulfanyl]-2,3,3a,7a-tetrahydro-1H-pyrazolo[3,4-d]pyrimidin-4-one (CID 134128049) is 5-(3-chloro-4-methylphenyl)-6-[(2-fluorophenyl)methylsulfanyl]-2,3,3a,7a-tetrahydro-1H-pyrazolo[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 5-(3-chloro-4-methylphenyl)-6-[(2-fluorophenyl)methylsulfanyl]-2,3,3a,7a-tetrahydro-1H-pyrazolo[3,4-d]pyrimidin-4-one?
The canonical SMILES for 5-(3-chloro-4-methylphenyl)-6-[(2-fluorophenyl)methylsulfanyl]-2,3,3a,7a-tetrahydro-1H-pyrazolo[3,4-d]pyrimidin-4-one is Cc1ccc(N2C(=O)C3CNNC3N=C2SCc2ccccc2F)cc1Cl.
What is the InChIKey of 5-(3-chloro-4-methylphenyl)-6-[(2-fluorophenyl)methylsulfanyl]-2,3,3a,7a-tetrahydro-1H-pyrazolo[3,4-d]pyrimidin-4-one?
The InChIKey is LVDMXEAWKBRXGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClFN4OS/c1-11-6-7-13(8-15(11)20)25-18(26)14-9-22-24-17(14)23-19(25)27-10-12-4-2-3-5-16(12)21/h2-8,14,17,22,24H,9-10H2,1H3.
What are the key properties of 5-(3-chloro-4-methylphenyl)-6-[(2-fluorophenyl)methylsulfanyl]-2,3,3a,7a-tetrahydro-1H-pyrazolo[3,4-d]pyrimidin-4-one?
5-(3-chloro-4-methylphenyl)-6-[(2-fluorophenyl)methylsulfanyl]-2,3,3a,7a-tetrahydro-1H-pyrazolo[3,4-d]pyrimidin-4-one has a molecular weight of 404.90 g/mol, XLogP of 3.47, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-chloro-4-methylphenyl)-6-[(2-fluorophenyl)methylsulfanyl]-2,3,3a,7a-tetrahydro-1H-pyrazolo[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 134128049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).