1-(4-chlorophenyl)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-ethylpyrazolo[5,4-d]pyrimidin-4-one

C21H17ClN4O3 — CID 3236186

IUPAC1-(4-chlorophenyl)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-ethylpyrazolo[5,4-d]pyrimidin-4-one
SMILESCCc1nc2c(cnn2-c2ccc(Cl)cc2)c(=O)n1-c1ccc2c(c1)OCCO2
InChIInChI=1S/C21H17ClN4O3/c1-2-19-24-20-16(12-23-26(20)14-5-3-13(22)4-6-14)21(27)25(19)15-7-8-17-18(11-15)29-10-9-28-17/h3-8,11-12H,2,9-10H2,1H3
InChIKeySUMPQDKNNCLXKZ-UHFFFAOYSA-N
MW408.85 g/mol
LogP3.56
Rot. Bonds3

About 1-(4-chlorophenyl)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-ethylpyrazolo[5,4-d]pyrimidin-4-one

1-(4-chlorophenyl)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-ethylpyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 3236186) has the molecular formula C21H17ClN4O3 and a molecular weight of 408.85 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-ethylpyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name1-(4-chlorophenyl)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-ethylpyrazolo[5,4-d]pyrimidin-4-one
PubChem CID3236186
Molecular FormulaC21H17ClN4O3
Molecular Weight408.85 g/mol
Exact Mass408.10
IUPAC Name1-(4-chlorophenyl)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-ethylpyrazolo[5,4-d]pyrimidin-4-one
SMILESCCc1nc2c(cnn2-c2ccc(Cl)cc2)c(=O)n1-c1ccc2c(c1)OCCO2
InChIInChI=1S/C21H17ClN4O3/c1-2-19-24-20-16(12-23-26(20)14-5-3-13(22)4-6-14)21(27)25(19)15-7-8-17-18(11-15)29-10-9-28-17/h3-8,11-12H,2,9-10H2,1H3
InChIKeySUMPQDKNNCLXKZ-UHFFFAOYSA-N
XLogP3.56
TPSA71.17 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.85
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-ethylpyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 1-(4-chlorophenyl)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-ethylpyrazolo[5,4-d]pyrimidin-4-one (CID 3236186) is 1-(4-chlorophenyl)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-ethylpyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 1-(4-chlorophenyl)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-ethylpyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 1-(4-chlorophenyl)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-ethylpyrazolo[5,4-d]pyrimidin-4-one is CCc1nc2c(cnn2-c2ccc(Cl)cc2)c(=O)n1-c1ccc2c(c1)OCCO2.
What is the InChIKey of 1-(4-chlorophenyl)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-ethylpyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is SUMPQDKNNCLXKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClN4O3/c1-2-19-24-20-16(12-23-26(20)14-5-3-13(22)4-6-14)21(27)25(19)15-7-8-17-18(11-15)29-10-9-28-17/h3-8,11-12H,2,9-10H2,1H3.
What are the key properties of 1-(4-chlorophenyl)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-ethylpyrazolo[5,4-d]pyrimidin-4-one?
1-(4-chlorophenyl)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-ethylpyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 408.85 g/mol, XLogP of 3.56, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-ethylpyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 3236186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).