4-(1-aminoethyl)-2-nitro-N-(1H-pyrazolo[3,4-b]pyridin-4-yl)benzamide;hydrate;dihydrobromide

C15H18Br2N6O4 — CID 22120534

About 4-(1-aminoethyl)-2-nitro-N-(1H-pyrazolo[3,4-b]pyridin-4-yl)benzamide;hydrate;dihydrobromide

4-(1-aminoethyl)-2-nitro-N-(1H-pyrazolo[3,4-b]pyridin-4-yl)benzamide;hydrate;dihydrobromide (PubChem CID 22120534) has the molecular formula C15H18Br2N6O4 and a molecular weight of 506.16 g/mol. Its IUPAC name is 4-(1-aminoethyl)-2-nitro-N-(1H-pyrazolo[3,4-b]pyridin-4-yl)benzamide;hydrate;dihydrobromide.

Molecular Properties

• Compound Name: 4-(1-aminoethyl)-2-nitro-N-(1H-pyrazolo[3,4-b]pyridin-4-yl)benzamide;hydrate;dihydrobromide
• PubChem CID: 22120534
• Molecular Formula: C15H18Br2N6O4
• Molecular Weight: 506.16 g/mol
• Exact Mass: 503.98
• IUPAC Name: 4-(1-aminoethyl)-2-nitro-N-(1H-pyrazolo[3,4-b]pyridin-4-yl)benzamide;hydrate;dihydrobromide
• SMILES: Br.Br.CC(N)c1ccc(C(=O)Nc2ccnc3[nH]ncc23)c([N+](=O)[O-])c1.O
• InChI: InChI=1S/C15H14N6O3.2BrH.H2O/c1-8(16)9-2-3-10(13(6-9)21(23)24)15(22)19-12-4-5-17-14-11(12)7-18-20-14;;;/h2-8H,16H2,1H3,(H2,17,18,19,20,22);2*1H;1H2
• InChIKey: UDMLQKWQTPJAPY-UHFFFAOYSA-N
• XLogP: 2.47
• TPSA: 171.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.16
LogP ≤ 5	2.47
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

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 4-(1-aminoethyl)-2-nitro-N-(1H-pyrazolo[3,4-b]pyridin-4-yl)benzamide;hydrate;dihydrobromide?

The IUPAC name of 4-(1-aminoethyl)-2-nitro-N-(1H-pyrazolo[3,4-b]pyridin-4-yl)benzamide;hydrate;dihydrobromide (CID 22120534) is 4-(1-aminoethyl)-2-nitro-N-(1H-pyrazolo[3,4-b]pyridin-4-yl)benzamide;hydrate;dihydrobromide.

What is the SMILES notation for 4-(1-aminoethyl)-2-nitro-N-(1H-pyrazolo[3,4-b]pyridin-4-yl)benzamide;hydrate;dihydrobromide?

The canonical SMILES for 4-(1-aminoethyl)-2-nitro-N-(1H-pyrazolo[3,4-b]pyridin-4-yl)benzamide;hydrate;dihydrobromide is Br.Br.CC(N)c1ccc(C(=O)Nc2ccnc3[nH]ncc23)c([N+](=O)[O-])c1.O.

What is the InChIKey of 4-(1-aminoethyl)-2-nitro-N-(1H-pyrazolo[3,4-b]pyridin-4-yl)benzamide;hydrate;dihydrobromide?

The InChIKey is UDMLQKWQTPJAPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N6O3.2BrH.H2O/c1-8(16)9-2-3-10(13(6-9)21(23)24)15(22)19-12-4-5-17-14-11(12)7-18-20-14;;;/h2-8H,16H2,1H3,(H2,17,18,19,20,22);2*1H;1H2.

What are the key properties of 4-(1-aminoethyl)-2-nitro-N-(1H-pyrazolo[3,4-b]pyridin-4-yl)benzamide;hydrate;dihydrobromide?

4-(1-aminoethyl)-2-nitro-N-(1H-pyrazolo[3,4-b]pyridin-4-yl)benzamide;hydrate;dihydrobromide has a molecular weight of 506.16 g/mol, XLogP of 2.47, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(1-aminoethyl)-2-nitro-N-(1H-pyrazolo[3,4-b]pyridin-4-yl)benzamide;hydrate;dihydrobromide is sourced from PubChem (CID 22120534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).