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

C19H13BrN6O4S — CID 135718851

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

N-(4-bromophenyl)-2-[[1-(4-nitrophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetamide (PubChem CID 135718851) has the molecular formula C19H13BrN6O4S and a molecular weight of 501.32 g/mol. Its IUPAC name is N-(4-bromophenyl)-2-[[1-(4-nitrophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-(4-bromophenyl)-2-[[1-(4-nitrophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetamide
• PubChem CID: 135718851
• Molecular Formula: C19H13BrN6O4S
• Molecular Weight: 501.32 g/mol
• Exact Mass: 499.99
• IUPAC Name: N-(4-bromophenyl)-2-[[1-(4-nitrophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetamide
• SMILES: O=C(CSc1nc2c(cnn2-c2ccc([N+](=O)[O-])cc2)c(=O)[nH]1)Nc1ccc(Br)cc1
• InChI: InChI=1S/C19H13BrN6O4S/c20-11-1-3-12(4-2-11)22-16(27)10-31-19-23-17-15(18(28)24-19)9-21-25(17)13-5-7-14(8-6-13)26(29)30/h1-9H,10H2,(H,22,27)(H,23,24,28)
• InChIKey: GOKHOACGDMMZOQ-UHFFFAOYSA-N
• XLogP: 3.51
• TPSA: 135.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.32
LogP ≤ 5	3.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(4-bromophenyl)-2-[[1-(4-nitrophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetamide?

The IUPAC name of N-(4-bromophenyl)-2-[[1-(4-nitrophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetamide (CID 135718851) is N-(4-bromophenyl)-2-[[1-(4-nitrophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetamide.

What is the SMILES notation for N-(4-bromophenyl)-2-[[1-(4-nitrophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetamide?

The canonical SMILES for N-(4-bromophenyl)-2-[[1-(4-nitrophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetamide is O=C(CSc1nc2c(cnn2-c2ccc([N+](=O)[O-])cc2)c(=O)[nH]1)Nc1ccc(Br)cc1.

What is the InChIKey of N-(4-bromophenyl)-2-[[1-(4-nitrophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetamide?

The InChIKey is GOKHOACGDMMZOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13BrN6O4S/c20-11-1-3-12(4-2-11)22-16(27)10-31-19-23-17-15(18(28)24-19)9-21-25(17)13-5-7-14(8-6-13)26(29)30/h1-9H,10H2,(H,22,27)(H,23,24,28).

What are the key properties of N-(4-bromophenyl)-2-[[1-(4-nitrophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetamide?

N-(4-bromophenyl)-2-[[1-(4-nitrophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetamide has a molecular weight of 501.32 g/mol, XLogP of 3.51, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-bromophenyl)-2-[[1-(4-nitrophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetamide is sourced from PubChem (CID 135718851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).