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

C18H14ClN5O — CID 162720142

IUPAC5-(2-chloroethyl)-1-phenyl-6-pyridin-4-ylpyrazolo[5,4-d]pyrimidin-4-one
SMILESO=c1c2cnn(-c3ccccc3)c2nc(-c2ccncc2)n1CCCl
InChIInChI=1S/C18H14ClN5O/c19-8-11-23-16(13-6-9-20-10-7-13)22-17-15(18(23)25)12-21-24(17)14-4-2-1-3-5-14/h1-7,9-10,12H,8,11H2
InChIKeyNOBYNTMDUNNNOL-UHFFFAOYSA-N
MW351.80 g/mol
LogP2.88
Rot. Bonds4

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

5-(2-chloroethyl)-1-phenyl-6-pyridin-4-ylpyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 162720142) has the molecular formula C18H14ClN5O and a molecular weight of 351.80 g/mol. Its IUPAC name is 5-(2-chloroethyl)-1-phenyl-6-pyridin-4-ylpyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name5-(2-chloroethyl)-1-phenyl-6-pyridin-4-ylpyrazolo[5,4-d]pyrimidin-4-one
PubChem CID162720142
Molecular FormulaC18H14ClN5O
Molecular Weight351.80 g/mol
Exact Mass351.09
IUPAC Name5-(2-chloroethyl)-1-phenyl-6-pyridin-4-ylpyrazolo[5,4-d]pyrimidin-4-one
SMILESO=c1c2cnn(-c3ccccc3)c2nc(-c2ccncc2)n1CCCl
InChIInChI=1S/C18H14ClN5O/c19-8-11-23-16(13-6-9-20-10-7-13)22-17-15(18(23)25)12-21-24(17)14-4-2-1-3-5-14/h1-7,9-10,12H,8,11H2
InChIKeyNOBYNTMDUNNNOL-UHFFFAOYSA-N
XLogP2.88
TPSA65.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.80
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-(2-chloroethyl)-1-(4-fluorophenyl)-6-pyridin-4-ylpyrazolo[5,4-d]pyrimidin-4-one
CID 162720118
5-(2-chloroethyl)-6-(2-methoxy-3-pyridinyl)-1-phenylpyrazolo[5,4-d]pyrimidin-4-one
CID 162720138
5-(2-chloroethyl)-1-(4-chlorophenyl)-6-(6-fluoro-3-pyridinyl)pyrazolo[5,4-d]pyrimidin-4-one
CID 162720131
5-butyl-6-(4-methoxyphenyl)-1-phenylpyrazolo[5,4-d]pyrimidin-4-one
CID 2038166
5-(4-methoxyphenyl)-1,6-diphenylpyrazolo[5,4-d]pyrimidin-4-one
CID 67281727
5-(3-methylphenyl)-1,6-diphenylpyrazolo[5,4-d]pyrimidin-4-one
CID 1347889
5-(3-methylphenyl)-6-(4-methylphenyl)-1-phenylpyrazolo[5,4-d]pyrimidin-4-one
CID 4612081
6-methyl-5-[(4-methylphenyl)methyl]-1-phenylpyrazolo[5,4-d]pyrimidin-4-one
CID 23905910
5-(4-methoxyphenyl)-6-(4-methylphenyl)-1-phenylpyrazolo[5,4-d]pyrimidin-4-one
CID 2275304
5-(4-bromophenyl)-1-phenyl-6-[4-(trifluoromethyl)phenyl]pyrazolo[5,4-d]pyrimidin-4-one
CID 11562543
5-(4-fluorophenyl)-6-(furan-2-yl)-1-phenylpyrazolo[5,4-d]pyrimidin-4-one
CID 1068284
6-(2-fluorophenyl)-5-(4-fluorophenyl)-1-phenylpyrazolo[5,4-d]pyrimidin-4-one
CID 1068283

Frequently Asked Questions

What is the IUPAC name of 5-(2-chloroethyl)-1-phenyl-6-pyridin-4-ylpyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 5-(2-chloroethyl)-1-phenyl-6-pyridin-4-ylpyrazolo[5,4-d]pyrimidin-4-one (CID 162720142) is 5-(2-chloroethyl)-1-phenyl-6-pyridin-4-ylpyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 5-(2-chloroethyl)-1-phenyl-6-pyridin-4-ylpyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 5-(2-chloroethyl)-1-phenyl-6-pyridin-4-ylpyrazolo[5,4-d]pyrimidin-4-one is O=c1c2cnn(-c3ccccc3)c2nc(-c2ccncc2)n1CCCl.
What is the InChIKey of 5-(2-chloroethyl)-1-phenyl-6-pyridin-4-ylpyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is NOBYNTMDUNNNOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClN5O/c19-8-11-23-16(13-6-9-20-10-7-13)22-17-15(18(23)25)12-21-24(17)14-4-2-1-3-5-14/h1-7,9-10,12H,8,11H2.
What are the key properties of 5-(2-chloroethyl)-1-phenyl-6-pyridin-4-ylpyrazolo[5,4-d]pyrimidin-4-one?
5-(2-chloroethyl)-1-phenyl-6-pyridin-4-ylpyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 351.80 g/mol, XLogP of 2.88, 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-phenyl-6-pyridin-4-ylpyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 162720142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).