5-(2-chloroethyl)-1-(4-fluorophenyl)-6-pyridin-4-ylpyrazolo[5,4-d]pyrimidin-4-one

C18H13ClFN5O — CID 162720118

IUPAC5-(2-chloroethyl)-1-(4-fluorophenyl)-6-pyridin-4-ylpyrazolo[5,4-d]pyrimidin-4-one
SMILESO=c1c2cnn(-c3ccc(F)cc3)c2nc(-c2ccncc2)n1CCCl
InChIInChI=1S/C18H13ClFN5O/c19-7-10-24-16(12-5-8-21-9-6-12)23-17-15(18(24)26)11-22-25(17)14-3-1-13(20)2-4-14/h1-6,8-9,11H,7,10H2
InChIKeyXJJMQHGRBQUQLT-UHFFFAOYSA-N
MW369.79 g/mol
LogP3.02
Rot. Bonds4

About 5-(2-chloroethyl)-1-(4-fluorophenyl)-6-pyridin-4-ylpyrazolo[5,4-d]pyrimidin-4-one

5-(2-chloroethyl)-1-(4-fluorophenyl)-6-pyridin-4-ylpyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 162720118) has the molecular formula C18H13ClFN5O and a molecular weight of 369.79 g/mol. Its IUPAC name is 5-(2-chloroethyl)-1-(4-fluorophenyl)-6-pyridin-4-ylpyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name5-(2-chloroethyl)-1-(4-fluorophenyl)-6-pyridin-4-ylpyrazolo[5,4-d]pyrimidin-4-one
PubChem CID162720118
Molecular FormulaC18H13ClFN5O
Molecular Weight369.79 g/mol
Exact Mass369.08
IUPAC Name5-(2-chloroethyl)-1-(4-fluorophenyl)-6-pyridin-4-ylpyrazolo[5,4-d]pyrimidin-4-one
SMILESO=c1c2cnn(-c3ccc(F)cc3)c2nc(-c2ccncc2)n1CCCl
InChIInChI=1S/C18H13ClFN5O/c19-7-10-24-16(12-5-8-21-9-6-12)23-17-15(18(24)26)11-22-25(17)14-3-1-13(20)2-4-14/h1-6,8-9,11H,7,10H2
InChIKeyXJJMQHGRBQUQLT-UHFFFAOYSA-N
XLogP3.02
TPSA65.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.79
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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-fluorophenyl)-6-pyridin-4-ylpyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 5-(2-chloroethyl)-1-(4-fluorophenyl)-6-pyridin-4-ylpyrazolo[5,4-d]pyrimidin-4-one (CID 162720118) is 5-(2-chloroethyl)-1-(4-fluorophenyl)-6-pyridin-4-ylpyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 5-(2-chloroethyl)-1-(4-fluorophenyl)-6-pyridin-4-ylpyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 5-(2-chloroethyl)-1-(4-fluorophenyl)-6-pyridin-4-ylpyrazolo[5,4-d]pyrimidin-4-one is O=c1c2cnn(-c3ccc(F)cc3)c2nc(-c2ccncc2)n1CCCl.
What is the InChIKey of 5-(2-chloroethyl)-1-(4-fluorophenyl)-6-pyridin-4-ylpyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is XJJMQHGRBQUQLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClFN5O/c19-7-10-24-16(12-5-8-21-9-6-12)23-17-15(18(24)26)11-22-25(17)14-3-1-13(20)2-4-14/h1-6,8-9,11H,7,10H2.
What are the key properties of 5-(2-chloroethyl)-1-(4-fluorophenyl)-6-pyridin-4-ylpyrazolo[5,4-d]pyrimidin-4-one?
5-(2-chloroethyl)-1-(4-fluorophenyl)-6-pyridin-4-ylpyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 369.79 g/mol, XLogP of 3.02, 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-fluorophenyl)-6-pyridin-4-ylpyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 162720118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).