N-(4-bromophenyl)-2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]acetamide

C19H14BrN5O2S — CID 135468342

IUPACN-(4-bromophenyl)-2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]acetamide
SMILESO=C(CSc1nc2c(cnn2-c2ccccc2)c(=O)[nH]1)Nc1ccc(Br)cc1
InChIInChI=1S/C19H14BrN5O2S/c20-12-6-8-13(9-7-12)22-16(26)11-28-19-23-17-15(18(27)24-19)10-21-25(17)14-4-2-1-3-5-14/h1-10H,11H2,(H,22,26)(H,23,24,27)
InChIKeyLIIYFKJOPOCBCO-UHFFFAOYSA-N
MW456.33 g/mol
LogP3.60
Rot. Bonds5

About N-(4-bromophenyl)-2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]acetamide

N-(4-bromophenyl)-2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]acetamide (PubChem CID 135468342) has the molecular formula C19H14BrN5O2S and a molecular weight of 456.33 g/mol. Its IUPAC name is N-(4-bromophenyl)-2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(4-bromophenyl)-2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]acetamide
PubChem CID135468342
Molecular FormulaC19H14BrN5O2S
Molecular Weight456.33 g/mol
Exact Mass455.01
IUPAC NameN-(4-bromophenyl)-2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]acetamide
SMILESO=C(CSc1nc2c(cnn2-c2ccccc2)c(=O)[nH]1)Nc1ccc(Br)cc1
InChIInChI=1S/C19H14BrN5O2S/c20-12-6-8-13(9-7-12)22-16(26)11-28-19-23-17-15(18(27)24-19)10-21-25(17)14-4-2-1-3-5-14/h1-10H,11H2,(H,22,26)(H,23,24,27)
InChIKeyLIIYFKJOPOCBCO-UHFFFAOYSA-N
XLogP3.60
TPSA92.67 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.33
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(4-bromophenyl)-2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]acetamide?
The IUPAC name of N-(4-bromophenyl)-2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]acetamide (CID 135468342) is N-(4-bromophenyl)-2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(4-bromophenyl)-2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]acetamide?
The canonical SMILES for N-(4-bromophenyl)-2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]acetamide is O=C(CSc1nc2c(cnn2-c2ccccc2)c(=O)[nH]1)Nc1ccc(Br)cc1.
What is the InChIKey of N-(4-bromophenyl)-2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]acetamide?
The InChIKey is LIIYFKJOPOCBCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14BrN5O2S/c20-12-6-8-13(9-7-12)22-16(26)11-28-19-23-17-15(18(27)24-19)10-21-25(17)14-4-2-1-3-5-14/h1-10H,11H2,(H,22,26)(H,23,24,27).
What are the key properties of N-(4-bromophenyl)-2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]acetamide?
N-(4-bromophenyl)-2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]acetamide has a molecular weight of 456.33 g/mol, XLogP of 3.60, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromophenyl)-2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]acetamide is sourced from PubChem (CID 135468342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).