5-[[3-[2-(4-chlorophenyl)-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-3-methyl-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-one

C20H21ClN6O3 — CID 126752196

IUPAC5-[[3-[2-(4-chlorophenyl)-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-3-methyl-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-one
SMILESCc1c2c(=O)n(Cc3nc(CC(O)c4ccc(Cl)cc4)no3)cnc2nn1C(C)C
InChIInChI=1S/C20H21ClN6O3/c1-11(2)27-12(3)18-19(24-27)22-10-26(20(18)29)9-17-23-16(25-30-17)8-15(28)13-4-6-14(21)7-5-13/h4-7,10-11,15,28H,8-9H2,1-3H3
InChIKeyXWWLYDGDHPKEFD-UHFFFAOYSA-N
MW428.88 g/mol
LogP2.84
Rot. Bonds6

About 5-[[3-[2-(4-chlorophenyl)-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-3-methyl-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-one

5-[[3-[2-(4-chlorophenyl)-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-3-methyl-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-one (PubChem CID 126752196) has the molecular formula C20H21ClN6O3 and a molecular weight of 428.88 g/mol. Its IUPAC name is 5-[[3-[2-(4-chlorophenyl)-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-3-methyl-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name5-[[3-[2-(4-chlorophenyl)-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-3-methyl-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-one
PubChem CID126752196
Molecular FormulaC20H21ClN6O3
Molecular Weight428.88 g/mol
Exact Mass428.14
IUPAC Name5-[[3-[2-(4-chlorophenyl)-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-3-methyl-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-one
SMILESCc1c2c(=O)n(Cc3nc(CC(O)c4ccc(Cl)cc4)no3)cnc2nn1C(C)C
InChIInChI=1S/C20H21ClN6O3/c1-11(2)27-12(3)18-19(24-27)22-10-26(20(18)29)9-17-23-16(25-30-17)8-15(28)13-4-6-14(21)7-5-13/h4-7,10-11,15,28H,8-9H2,1-3H3
InChIKeyXWWLYDGDHPKEFD-UHFFFAOYSA-N
XLogP2.84
TPSA111.86 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.88
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-[[3-[2-(4-chlorophenyl)-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-3-methyl-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-one?
The IUPAC name of 5-[[3-[2-(4-chlorophenyl)-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-3-methyl-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-one (CID 126752196) is 5-[[3-[2-(4-chlorophenyl)-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-3-methyl-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 5-[[3-[2-(4-chlorophenyl)-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-3-methyl-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-one?
The canonical SMILES for 5-[[3-[2-(4-chlorophenyl)-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-3-methyl-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-one is Cc1c2c(=O)n(Cc3nc(CC(O)c4ccc(Cl)cc4)no3)cnc2nn1C(C)C.
What is the InChIKey of 5-[[3-[2-(4-chlorophenyl)-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-3-methyl-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-one?
The InChIKey is XWWLYDGDHPKEFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN6O3/c1-11(2)27-12(3)18-19(24-27)22-10-26(20(18)29)9-17-23-16(25-30-17)8-15(28)13-4-6-14(21)7-5-13/h4-7,10-11,15,28H,8-9H2,1-3H3.
What are the key properties of 5-[[3-[2-(4-chlorophenyl)-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-3-methyl-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-one?
5-[[3-[2-(4-chlorophenyl)-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-3-methyl-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-one has a molecular weight of 428.88 g/mol, XLogP of 2.84, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-[2-(4-chlorophenyl)-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-3-methyl-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 126752196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).