5-[[3-[(3R,5R)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-3-methyl-7aH-pyrazolo[3,4-d]pyrimidin-4-one

C19H17ClN6O3 — CID 155883553

IUPAC5-[[3-[(3R,5R)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-3-methyl-7aH-pyrazolo[3,4-d]pyrimidin-4-one
SMILESCC1=C2C(=O)N(Cc3nc([C@@H]4CO[C@@H](c5ccc(Cl)cc5)C4)no3)C=NC2N=N1
InChIInChI=1S/C19H17ClN6O3/c1-10-16-18(24-23-10)21-9-26(19(16)27)7-15-22-17(25-29-15)12-6-14(28-8-12)11-2-4-13(20)5-3-11/h2-5,9,12,14,18H,6-8H2,1H3/t12-,14+,18?/m0/s1
InChIKeyPWOVHVGLUMIXQH-CKZVMRIZSA-N
MW412.84 g/mol
LogP3.40
Rot. Bonds4

About 5-[[3-[(3R,5R)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-3-methyl-7aH-pyrazolo[3,4-d]pyrimidin-4-one

5-[[3-[(3R,5R)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-3-methyl-7aH-pyrazolo[3,4-d]pyrimidin-4-one (PubChem CID 155883553) has the molecular formula C19H17ClN6O3 and a molecular weight of 412.84 g/mol. Its IUPAC name is 5-[[3-[(3R,5R)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-3-methyl-7aH-pyrazolo[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name5-[[3-[(3R,5R)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-3-methyl-7aH-pyrazolo[3,4-d]pyrimidin-4-one
PubChem CID155883553
Molecular FormulaC19H17ClN6O3
Molecular Weight412.84 g/mol
Exact Mass412.11
IUPAC Name5-[[3-[(3R,5R)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-3-methyl-7aH-pyrazolo[3,4-d]pyrimidin-4-one
SMILESCC1=C2C(=O)N(Cc3nc([C@@H]4CO[C@@H](c5ccc(Cl)cc5)C4)no3)C=NC2N=N1
InChIInChI=1S/C19H17ClN6O3/c1-10-16-18(24-23-10)21-9-26(19(16)27)7-15-22-17(25-29-15)12-6-14(28-8-12)11-2-4-13(20)5-3-11/h2-5,9,12,14,18H,6-8H2,1H3/t12-,14+,18?/m0/s1
InChIKeyPWOVHVGLUMIXQH-CKZVMRIZSA-N
XLogP3.40
TPSA105.54 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.84
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 5-[[3-[(3R,5R)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-3-methyl-7aH-pyrazolo[3,4-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]-3-methyl-7aH-pyrazolo[3,4-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]-3-methyl-7aH-pyrazolo[3,4-d]pyrimidin-4-one (CID 155883553) is 5-[[3-[(3R,5R)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-3-methyl-7aH-pyrazolo[3,4-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]-3-methyl-7aH-pyrazolo[3,4-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]-3-methyl-7aH-pyrazolo[3,4-d]pyrimidin-4-one is CC1=C2C(=O)N(Cc3nc([C@@H]4CO[C@@H](c5ccc(Cl)cc5)C4)no3)C=NC2N=N1.
What is the InChIKey of 5-[[3-[(3R,5R)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-3-methyl-7aH-pyrazolo[3,4-d]pyrimidin-4-one?
The InChIKey is PWOVHVGLUMIXQH-CKZVMRIZSA-N. The full InChI is InChI=1S/C19H17ClN6O3/c1-10-16-18(24-23-10)21-9-26(19(16)27)7-15-22-17(25-29-15)12-6-14(28-8-12)11-2-4-13(20)5-3-11/h2-5,9,12,14,18H,6-8H2,1H3/t12-,14+,18?/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]-3-methyl-7aH-pyrazolo[3,4-d]pyrimidin-4-one?
5-[[3-[(3R,5R)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-3-methyl-7aH-pyrazolo[3,4-d]pyrimidin-4-one has a molecular weight of 412.84 g/mol, XLogP of 3.40, 4 rotatable bonds, 0 hydrogen bond donors, and 8 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]-3-methyl-7aH-pyrazolo[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 155883553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).