6-amino-4-(6-bromo-2-pyridinyl)-1,3-dimethyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile

C14H12BrN5O — CID 130227106

About 6-amino-4-(6-bromo-2-pyridinyl)-1,3-dimethyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile

6-amino-4-(6-bromo-2-pyridinyl)-1,3-dimethyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile (PubChem CID 130227106) has the molecular formula C14H12BrN5O and a molecular weight of 346.19 g/mol. Its IUPAC name is 6-amino-4-(6-bromo-2-pyridinyl)-1,3-dimethyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile.

Molecular Properties

• Compound Name: 6-amino-4-(6-bromo-2-pyridinyl)-1,3-dimethyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
• PubChem CID: 130227106
• Molecular Formula: C14H12BrN5O
• Molecular Weight: 346.19 g/mol
• Exact Mass: 345.02
• IUPAC Name: 6-amino-4-(6-bromo-2-pyridinyl)-1,3-dimethyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
• SMILES: Cc1nn(C)c2c1C(c1cccc(Br)n1)C(C#N)=C(N)O2
• InChI: InChI=1S/C14H12BrN5O/c1-7-11-12(9-4-3-5-10(15)18-9)8(6-16)13(17)21-14(11)20(2)19-7/h3-5,12H,17H2,1-2H3
• InChIKey: LVGJLAODIMNLEM-UHFFFAOYSA-N
• XLogP: 2.10
• TPSA: 89.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 1
• Heavy Atoms: 21
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	346.19
LogP ≤ 5	2.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dhp_amino_CN_B(9)', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-amino-4-(6-bromo-2-pyridinyl)-1,3-dimethyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile?

The IUPAC name of 6-amino-4-(6-bromo-2-pyridinyl)-1,3-dimethyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile (CID 130227106) is 6-amino-4-(6-bromo-2-pyridinyl)-1,3-dimethyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile.

What is the SMILES notation for 6-amino-4-(6-bromo-2-pyridinyl)-1,3-dimethyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile?

The canonical SMILES for 6-amino-4-(6-bromo-2-pyridinyl)-1,3-dimethyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile is Cc1nn(C)c2c1C(c1cccc(Br)n1)C(C#N)=C(N)O2.

What is the InChIKey of 6-amino-4-(6-bromo-2-pyridinyl)-1,3-dimethyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile?

The InChIKey is LVGJLAODIMNLEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrN5O/c1-7-11-12(9-4-3-5-10(15)18-9)8(6-16)13(17)21-14(11)20(2)19-7/h3-5,12H,17H2,1-2H3.

What are the key properties of 6-amino-4-(6-bromo-2-pyridinyl)-1,3-dimethyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile?

6-amino-4-(6-bromo-2-pyridinyl)-1,3-dimethyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile has a molecular weight of 346.19 g/mol, XLogP of 2.10, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-amino-4-(6-bromo-2-pyridinyl)-1,3-dimethyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile is sourced from PubChem (CID 130227106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).