6-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-5-(2-ethoxyphenyl)-1H-pyrazolo[5,4-d]pyrimidin-4-one

C21H17ClN4O3S — CID 4251281

IUPAC6-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-5-(2-ethoxyphenyl)-1H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCCOc1ccccc1-n1c(SCC(=O)c2ccc(Cl)cc2)nc2[nH]ncc2c1=O
InChIInChI=1S/C21H17ClN4O3S/c1-2-29-18-6-4-3-5-16(18)26-20(28)15-11-23-25-19(15)24-21(26)30-12-17(27)13-7-9-14(22)10-8-13/h3-11H,2,12H2,1H3,(H,23,25)
InChIKeyGZJQFVBGCKGDNY-UHFFFAOYSA-N
MW440.91 g/mol
LogP4.14
Rot. Bonds7

About 6-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-5-(2-ethoxyphenyl)-1H-pyrazolo[5,4-d]pyrimidin-4-one

6-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-5-(2-ethoxyphenyl)-1H-pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 4251281) has the molecular formula C21H17ClN4O3S and a molecular weight of 440.91 g/mol. Its IUPAC name is 6-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-5-(2-ethoxyphenyl)-1H-pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-5-(2-ethoxyphenyl)-1H-pyrazolo[5,4-d]pyrimidin-4-one
PubChem CID4251281
Molecular FormulaC21H17ClN4O3S
Molecular Weight440.91 g/mol
Exact Mass440.07
IUPAC Name6-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-5-(2-ethoxyphenyl)-1H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCCOc1ccccc1-n1c(SCC(=O)c2ccc(Cl)cc2)nc2[nH]ncc2c1=O
InChIInChI=1S/C21H17ClN4O3S/c1-2-29-18-6-4-3-5-16(18)26-20(28)15-11-23-25-19(15)24-21(26)30-12-17(27)13-7-9-14(22)10-8-13/h3-11H,2,12H2,1H3,(H,23,25)
InChIKeyGZJQFVBGCKGDNY-UHFFFAOYSA-N
XLogP4.14
TPSA89.87 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.91
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-5-(2-ethoxyphenyl)-1H-pyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 6-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-5-(2-ethoxyphenyl)-1H-pyrazolo[5,4-d]pyrimidin-4-one (CID 4251281) is 6-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-5-(2-ethoxyphenyl)-1H-pyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 6-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-5-(2-ethoxyphenyl)-1H-pyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 6-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-5-(2-ethoxyphenyl)-1H-pyrazolo[5,4-d]pyrimidin-4-one is CCOc1ccccc1-n1c(SCC(=O)c2ccc(Cl)cc2)nc2[nH]ncc2c1=O.
What is the InChIKey of 6-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-5-(2-ethoxyphenyl)-1H-pyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is GZJQFVBGCKGDNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClN4O3S/c1-2-29-18-6-4-3-5-16(18)26-20(28)15-11-23-25-19(15)24-21(26)30-12-17(27)13-7-9-14(22)10-8-13/h3-11H,2,12H2,1H3,(H,23,25).
What are the key properties of 6-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-5-(2-ethoxyphenyl)-1H-pyrazolo[5,4-d]pyrimidin-4-one?
6-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-5-(2-ethoxyphenyl)-1H-pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 440.91 g/mol, XLogP of 4.14, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-5-(2-ethoxyphenyl)-1H-pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 4251281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).