3-bromo-N-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)methyl]benzamide

C19H14BrN5O2 — CID 135654101

IUPAC3-bromo-N-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)methyl]benzamide
SMILESO=C(NCc1nc2c(cnn2-c2ccccc2)c(=O)[nH]1)c1cccc(Br)c1
InChIInChI=1S/C19H14BrN5O2/c20-13-6-4-5-12(9-13)18(26)21-11-16-23-17-15(19(27)24-16)10-22-25(17)14-7-2-1-3-8-14/h1-10H,11H2,(H,21,26)(H,23,24,27)
InChIKeyKZPCFBPPFAAEAH-UHFFFAOYSA-N
MW424.26 g/mol
LogP2.80
Rot. Bonds4

About 3-bromo-N-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)methyl]benzamide

3-bromo-N-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)methyl]benzamide (PubChem CID 135654101) has the molecular formula C19H14BrN5O2 and a molecular weight of 424.26 g/mol. Its IUPAC name is 3-bromo-N-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)methyl]benzamide.

Molecular Properties

Compound Name3-bromo-N-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)methyl]benzamide
PubChem CID135654101
Molecular FormulaC19H14BrN5O2
Molecular Weight424.26 g/mol
Exact Mass423.03
IUPAC Name3-bromo-N-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)methyl]benzamide
SMILESO=C(NCc1nc2c(cnn2-c2ccccc2)c(=O)[nH]1)c1cccc(Br)c1
InChIInChI=1S/C19H14BrN5O2/c20-13-6-4-5-12(9-13)18(26)21-11-16-23-17-15(19(27)24-16)10-22-25(17)14-7-2-1-3-8-14/h1-10H,11H2,(H,21,26)(H,23,24,27)
InChIKeyKZPCFBPPFAAEAH-UHFFFAOYSA-N
XLogP2.80
TPSA92.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.26
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)methyl]benzamide?
The IUPAC name of 3-bromo-N-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)methyl]benzamide (CID 135654101) is 3-bromo-N-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)methyl]benzamide.
What is the SMILES notation for 3-bromo-N-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)methyl]benzamide?
The canonical SMILES for 3-bromo-N-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)methyl]benzamide is O=C(NCc1nc2c(cnn2-c2ccccc2)c(=O)[nH]1)c1cccc(Br)c1.
What is the InChIKey of 3-bromo-N-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)methyl]benzamide?
The InChIKey is KZPCFBPPFAAEAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14BrN5O2/c20-13-6-4-5-12(9-13)18(26)21-11-16-23-17-15(19(27)24-16)10-22-25(17)14-7-2-1-3-8-14/h1-10H,11H2,(H,21,26)(H,23,24,27).
What are the key properties of 3-bromo-N-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)methyl]benzamide?
3-bromo-N-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)methyl]benzamide has a molecular weight of 424.26 g/mol, XLogP of 2.80, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)methyl]benzamide is sourced from PubChem (CID 135654101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).