5-(2-chloroethyl)-1-(4-chlorophenyl)-6-(6-fluoro-3-pyridinyl)pyrazolo[5,4-d]pyrimidin-4-one

C18H12Cl2FN5O — CID 162720131

IUPAC5-(2-chloroethyl)-1-(4-chlorophenyl)-6-(6-fluoro-3-pyridinyl)pyrazolo[5,4-d]pyrimidin-4-one
SMILESO=c1c2cnn(-c3ccc(Cl)cc3)c2nc(-c2ccc(F)nc2)n1CCCl
InChIInChI=1S/C18H12Cl2FN5O/c19-7-8-25-16(11-1-6-15(21)22-9-11)24-17-14(18(25)27)10-23-26(17)13-4-2-12(20)3-5-13/h1-6,9-10H,7-8H2
InChIKeyMMZSDIYMPQALFW-UHFFFAOYSA-N
MW404.23 g/mol
LogP3.68
Rot. Bonds4

About 5-(2-chloroethyl)-1-(4-chlorophenyl)-6-(6-fluoro-3-pyridinyl)pyrazolo[5,4-d]pyrimidin-4-one

5-(2-chloroethyl)-1-(4-chlorophenyl)-6-(6-fluoro-3-pyridinyl)pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 162720131) has the molecular formula C18H12Cl2FN5O and a molecular weight of 404.23 g/mol. Its IUPAC name is 5-(2-chloroethyl)-1-(4-chlorophenyl)-6-(6-fluoro-3-pyridinyl)pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name5-(2-chloroethyl)-1-(4-chlorophenyl)-6-(6-fluoro-3-pyridinyl)pyrazolo[5,4-d]pyrimidin-4-one
PubChem CID162720131
Molecular FormulaC18H12Cl2FN5O
Molecular Weight404.23 g/mol
Exact Mass403.04
IUPAC Name5-(2-chloroethyl)-1-(4-chlorophenyl)-6-(6-fluoro-3-pyridinyl)pyrazolo[5,4-d]pyrimidin-4-one
SMILESO=c1c2cnn(-c3ccc(Cl)cc3)c2nc(-c2ccc(F)nc2)n1CCCl
InChIInChI=1S/C18H12Cl2FN5O/c19-7-8-25-16(11-1-6-15(21)22-9-11)24-17-14(18(25)27)10-23-26(17)13-4-2-12(20)3-5-13/h1-6,9-10H,7-8H2
InChIKeyMMZSDIYMPQALFW-UHFFFAOYSA-N
XLogP3.68
TPSA65.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.23
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(2-chloroethyl)-1-(4-chlorophenyl)-6-(6-fluoro-3-pyridinyl)pyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 5-(2-chloroethyl)-1-(4-chlorophenyl)-6-(6-fluoro-3-pyridinyl)pyrazolo[5,4-d]pyrimidin-4-one (CID 162720131) is 5-(2-chloroethyl)-1-(4-chlorophenyl)-6-(6-fluoro-3-pyridinyl)pyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 5-(2-chloroethyl)-1-(4-chlorophenyl)-6-(6-fluoro-3-pyridinyl)pyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 5-(2-chloroethyl)-1-(4-chlorophenyl)-6-(6-fluoro-3-pyridinyl)pyrazolo[5,4-d]pyrimidin-4-one is O=c1c2cnn(-c3ccc(Cl)cc3)c2nc(-c2ccc(F)nc2)n1CCCl.
What is the InChIKey of 5-(2-chloroethyl)-1-(4-chlorophenyl)-6-(6-fluoro-3-pyridinyl)pyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is MMZSDIYMPQALFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12Cl2FN5O/c19-7-8-25-16(11-1-6-15(21)22-9-11)24-17-14(18(25)27)10-23-26(17)13-4-2-12(20)3-5-13/h1-6,9-10H,7-8H2.
What are the key properties of 5-(2-chloroethyl)-1-(4-chlorophenyl)-6-(6-fluoro-3-pyridinyl)pyrazolo[5,4-d]pyrimidin-4-one?
5-(2-chloroethyl)-1-(4-chlorophenyl)-6-(6-fluoro-3-pyridinyl)pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 404.23 g/mol, XLogP of 3.68, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-chloroethyl)-1-(4-chlorophenyl)-6-(6-fluoro-3-pyridinyl)pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 162720131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).