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

C19H12BrN5O2S — CID 146636557

IUPAC6-[(5-bromo-1,3-benzoxazol-2-yl)methylsulfanyl]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESO=c1[nH]c(SCc2nc3cc(Br)ccc3o2)nc2c1cnn2-c1ccccc1
InChIInChI=1S/C19H12BrN5O2S/c20-11-6-7-15-14(8-11)22-16(27-15)10-28-19-23-17-13(18(26)24-19)9-21-25(17)12-4-2-1-3-5-12/h1-9H,10H2,(H,23,24,26)
InChIKeyWCVHBWVTUQYZAJ-UHFFFAOYSA-N
MW454.31 g/mol
LogP4.30
Rot. Bonds4

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

6-[(5-bromo-1,3-benzoxazol-2-yl)methylsulfanyl]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 146636557) has the molecular formula C19H12BrN5O2S and a molecular weight of 454.31 g/mol. Its IUPAC name is 6-[(5-bromo-1,3-benzoxazol-2-yl)methylsulfanyl]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-[(5-bromo-1,3-benzoxazol-2-yl)methylsulfanyl]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
PubChem CID146636557
Molecular FormulaC19H12BrN5O2S
Molecular Weight454.31 g/mol
Exact Mass452.99
IUPAC Name6-[(5-bromo-1,3-benzoxazol-2-yl)methylsulfanyl]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESO=c1[nH]c(SCc2nc3cc(Br)ccc3o2)nc2c1cnn2-c1ccccc1
InChIInChI=1S/C19H12BrN5O2S/c20-11-6-7-15-14(8-11)22-16(27-15)10-28-19-23-17-13(18(26)24-19)9-21-25(17)12-4-2-1-3-5-12/h1-9H,10H2,(H,23,24,26)
InChIKeyWCVHBWVTUQYZAJ-UHFFFAOYSA-N
XLogP4.30
TPSA89.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.31
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[(5-bromo-1,3-benzoxazol-2-yl)methylsulfanyl]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 6-[(5-bromo-1,3-benzoxazol-2-yl)methylsulfanyl]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one (CID 146636557) is 6-[(5-bromo-1,3-benzoxazol-2-yl)methylsulfanyl]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 6-[(5-bromo-1,3-benzoxazol-2-yl)methylsulfanyl]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 6-[(5-bromo-1,3-benzoxazol-2-yl)methylsulfanyl]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one is O=c1[nH]c(SCc2nc3cc(Br)ccc3o2)nc2c1cnn2-c1ccccc1.
What is the InChIKey of 6-[(5-bromo-1,3-benzoxazol-2-yl)methylsulfanyl]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is WCVHBWVTUQYZAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12BrN5O2S/c20-11-6-7-15-14(8-11)22-16(27-15)10-28-19-23-17-13(18(26)24-19)9-21-25(17)12-4-2-1-3-5-12/h1-9H,10H2,(H,23,24,26).
What are the key properties of 6-[(5-bromo-1,3-benzoxazol-2-yl)methylsulfanyl]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one?
6-[(5-bromo-1,3-benzoxazol-2-yl)methylsulfanyl]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 454.31 g/mol, XLogP of 4.30, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(5-bromo-1,3-benzoxazol-2-yl)methylsulfanyl]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 146636557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).