5-[[3-[(3R,5R)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-1,3-dimethylpyrazolo[5,4-d]pyrimidin-4-one

C20H19ClN6O3 — CID 139486451

IUPAC5-[[3-[(3R,5R)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-1,3-dimethylpyrazolo[5,4-d]pyrimidin-4-one
SMILESCc1nn(C)c2ncn(Cc3nc([C@@H]4CO[C@@H](c5ccc(Cl)cc5)C4)no3)c(=O)c12
InChIInChI=1S/C20H19ClN6O3/c1-11-17-19(26(2)24-11)22-10-27(20(17)28)8-16-23-18(25-30-16)13-7-15(29-9-13)12-3-5-14(21)6-4-12/h3-6,10,13,15H,7-9H2,1-2H3/t13-,15+/m0/s1
InChIKeyPCZBLEDJUILZHT-DZGCQCFKSA-N
MW426.86 g/mol
LogP2.77
Rot. Bonds4

About 5-[[3-[(3R,5R)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-1,3-dimethylpyrazolo[5,4-d]pyrimidin-4-one

5-[[3-[(3R,5R)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-1,3-dimethylpyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 139486451) has the molecular formula C20H19ClN6O3 and a molecular weight of 426.86 g/mol. Its IUPAC name is 5-[[3-[(3R,5R)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-1,3-dimethylpyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name5-[[3-[(3R,5R)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-1,3-dimethylpyrazolo[5,4-d]pyrimidin-4-one
PubChem CID139486451
Molecular FormulaC20H19ClN6O3
Molecular Weight426.86 g/mol
Exact Mass426.12
IUPAC Name5-[[3-[(3R,5R)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-1,3-dimethylpyrazolo[5,4-d]pyrimidin-4-one
SMILESCc1nn(C)c2ncn(Cc3nc([C@@H]4CO[C@@H](c5ccc(Cl)cc5)C4)no3)c(=O)c12
InChIInChI=1S/C20H19ClN6O3/c1-11-17-19(26(2)24-11)22-10-27(20(17)28)8-16-23-18(25-30-16)13-7-15(29-9-13)12-3-5-14(21)6-4-12/h3-6,10,13,15H,7-9H2,1-2H3/t13-,15+/m0/s1
InChIKeyPCZBLEDJUILZHT-DZGCQCFKSA-N
XLogP2.77
TPSA100.86 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.86
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 5-[[3-[(3R,5R)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-1,3-dimethylpyrazolo[5,4-d]pyrimidin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[[3-[(3R,5R)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-1,3-dimethylpyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 5-[[3-[(3R,5R)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-1,3-dimethylpyrazolo[5,4-d]pyrimidin-4-one (CID 139486451) is 5-[[3-[(3R,5R)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-1,3-dimethylpyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 5-[[3-[(3R,5R)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-1,3-dimethylpyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 5-[[3-[(3R,5R)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-1,3-dimethylpyrazolo[5,4-d]pyrimidin-4-one is Cc1nn(C)c2ncn(Cc3nc([C@@H]4CO[C@@H](c5ccc(Cl)cc5)C4)no3)c(=O)c12.
What is the InChIKey of 5-[[3-[(3R,5R)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-1,3-dimethylpyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is PCZBLEDJUILZHT-DZGCQCFKSA-N. The full InChI is InChI=1S/C20H19ClN6O3/c1-11-17-19(26(2)24-11)22-10-27(20(17)28)8-16-23-18(25-30-16)13-7-15(29-9-13)12-3-5-14(21)6-4-12/h3-6,10,13,15H,7-9H2,1-2H3/t13-,15+/m0/s1.
What are the key properties of 5-[[3-[(3R,5R)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-1,3-dimethylpyrazolo[5,4-d]pyrimidin-4-one?
5-[[3-[(3R,5R)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-1,3-dimethylpyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 426.86 g/mol, XLogP of 2.77, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-[(3R,5R)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-1,3-dimethylpyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 139486451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).