1-[2-[(6-nitro-1,3-benzoxazol-2-yl)methylsulfanyl]phenyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one

C19H12N6O4S — CID 166783581

IUPAC1-[2-[(6-nitro-1,3-benzoxazol-2-yl)methylsulfanyl]phenyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESO=c1[nH]cnc2c1cnn2-c1ccccc1SCc1nc2ccc([N+](=O)[O-])cc2o1
InChIInChI=1S/C19H12N6O4S/c26-19-12-8-22-24(18(12)20-10-21-19)14-3-1-2-4-16(14)30-9-17-23-13-6-5-11(25(27)28)7-15(13)29-17/h1-8,10H,9H2,(H,20,21,26)
InChIKeyZXYOQATWZRPBAR-UHFFFAOYSA-N
MW420.41 g/mol
LogP3.45
Rot. Bonds5

About 1-[2-[(6-nitro-1,3-benzoxazol-2-yl)methylsulfanyl]phenyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one

1-[2-[(6-nitro-1,3-benzoxazol-2-yl)methylsulfanyl]phenyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 166783581) has the molecular formula C19H12N6O4S and a molecular weight of 420.41 g/mol. Its IUPAC name is 1-[2-[(6-nitro-1,3-benzoxazol-2-yl)methylsulfanyl]phenyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name1-[2-[(6-nitro-1,3-benzoxazol-2-yl)methylsulfanyl]phenyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
PubChem CID166783581
Molecular FormulaC19H12N6O4S
Molecular Weight420.41 g/mol
Exact Mass420.06
IUPAC Name1-[2-[(6-nitro-1,3-benzoxazol-2-yl)methylsulfanyl]phenyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESO=c1[nH]cnc2c1cnn2-c1ccccc1SCc1nc2ccc([N+](=O)[O-])cc2o1
InChIInChI=1S/C19H12N6O4S/c26-19-12-8-22-24(18(12)20-10-21-19)14-3-1-2-4-16(14)30-9-17-23-13-6-5-11(25(27)28)7-15(13)29-17/h1-8,10H,9H2,(H,20,21,26)
InChIKeyZXYOQATWZRPBAR-UHFFFAOYSA-N
XLogP3.45
TPSA132.74 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.41
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(6-nitro-1,3-benzoxazol-2-yl)methylsulfanyl]phenyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 1-[2-[(6-nitro-1,3-benzoxazol-2-yl)methylsulfanyl]phenyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one (CID 166783581) is 1-[2-[(6-nitro-1,3-benzoxazol-2-yl)methylsulfanyl]phenyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 1-[2-[(6-nitro-1,3-benzoxazol-2-yl)methylsulfanyl]phenyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 1-[2-[(6-nitro-1,3-benzoxazol-2-yl)methylsulfanyl]phenyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one is O=c1[nH]cnc2c1cnn2-c1ccccc1SCc1nc2ccc([N+](=O)[O-])cc2o1.
What is the InChIKey of 1-[2-[(6-nitro-1,3-benzoxazol-2-yl)methylsulfanyl]phenyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is ZXYOQATWZRPBAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12N6O4S/c26-19-12-8-22-24(18(12)20-10-21-19)14-3-1-2-4-16(14)30-9-17-23-13-6-5-11(25(27)28)7-15(13)29-17/h1-8,10H,9H2,(H,20,21,26).
What are the key properties of 1-[2-[(6-nitro-1,3-benzoxazol-2-yl)methylsulfanyl]phenyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
1-[2-[(6-nitro-1,3-benzoxazol-2-yl)methylsulfanyl]phenyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 420.41 g/mol, XLogP of 3.45, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(6-nitro-1,3-benzoxazol-2-yl)methylsulfanyl]phenyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 166783581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).