5-(2-chloroethyl)-6-(2-methoxy-3-pyridinyl)-1-phenylpyrazolo[5,4-d]pyrimidin-4-one

C19H16ClN5O2 — CID 162720138

IUPAC5-(2-chloroethyl)-6-(2-methoxy-3-pyridinyl)-1-phenylpyrazolo[5,4-d]pyrimidin-4-one
SMILESCOc1ncccc1-c1nc2c(cnn2-c2ccccc2)c(=O)n1CCCl
InChIInChI=1S/C19H16ClN5O2/c1-27-18-14(8-5-10-21-18)16-23-17-15(19(26)24(16)11-9-20)12-22-25(17)13-6-3-2-4-7-13/h2-8,10,12H,9,11H2,1H3
InChIKeyFXMVOZCPVVBXAU-UHFFFAOYSA-N
MW381.82 g/mol
LogP2.89
Rot. Bonds5

About 5-(2-chloroethyl)-6-(2-methoxy-3-pyridinyl)-1-phenylpyrazolo[5,4-d]pyrimidin-4-one

5-(2-chloroethyl)-6-(2-methoxy-3-pyridinyl)-1-phenylpyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 162720138) has the molecular formula C19H16ClN5O2 and a molecular weight of 381.82 g/mol. Its IUPAC name is 5-(2-chloroethyl)-6-(2-methoxy-3-pyridinyl)-1-phenylpyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name5-(2-chloroethyl)-6-(2-methoxy-3-pyridinyl)-1-phenylpyrazolo[5,4-d]pyrimidin-4-one
PubChem CID162720138
Molecular FormulaC19H16ClN5O2
Molecular Weight381.82 g/mol
Exact Mass381.10
IUPAC Name5-(2-chloroethyl)-6-(2-methoxy-3-pyridinyl)-1-phenylpyrazolo[5,4-d]pyrimidin-4-one
SMILESCOc1ncccc1-c1nc2c(cnn2-c2ccccc2)c(=O)n1CCCl
InChIInChI=1S/C19H16ClN5O2/c1-27-18-14(8-5-10-21-18)16-23-17-15(19(26)24(16)11-9-20)12-22-25(17)13-6-3-2-4-7-13/h2-8,10,12H,9,11H2,1H3
InChIKeyFXMVOZCPVVBXAU-UHFFFAOYSA-N
XLogP2.89
TPSA74.83 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.82
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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)-6-(2-methoxy-3-pyridinyl)-1-phenylpyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 5-(2-chloroethyl)-6-(2-methoxy-3-pyridinyl)-1-phenylpyrazolo[5,4-d]pyrimidin-4-one (CID 162720138) is 5-(2-chloroethyl)-6-(2-methoxy-3-pyridinyl)-1-phenylpyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 5-(2-chloroethyl)-6-(2-methoxy-3-pyridinyl)-1-phenylpyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 5-(2-chloroethyl)-6-(2-methoxy-3-pyridinyl)-1-phenylpyrazolo[5,4-d]pyrimidin-4-one is COc1ncccc1-c1nc2c(cnn2-c2ccccc2)c(=O)n1CCCl.
What is the InChIKey of 5-(2-chloroethyl)-6-(2-methoxy-3-pyridinyl)-1-phenylpyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is FXMVOZCPVVBXAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClN5O2/c1-27-18-14(8-5-10-21-18)16-23-17-15(19(26)24(16)11-9-20)12-22-25(17)13-6-3-2-4-7-13/h2-8,10,12H,9,11H2,1H3.
What are the key properties of 5-(2-chloroethyl)-6-(2-methoxy-3-pyridinyl)-1-phenylpyrazolo[5,4-d]pyrimidin-4-one?
5-(2-chloroethyl)-6-(2-methoxy-3-pyridinyl)-1-phenylpyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 381.82 g/mol, XLogP of 2.89, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-chloroethyl)-6-(2-methoxy-3-pyridinyl)-1-phenylpyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 162720138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).