sodium;[4-[1-[(1R)-2-cyano-1-cyclopentylethyl]pyrazol-4-yl]pyrrolo[2,3-c]pyridazin-7-yl]methyl 2,2-dimethylpropanoate;(3R)-3-cyclopentyl-3-[4-(7H-pyrrolo[2,3-c]pyridazin-4-yl)pyrazol-1-yl]propanenitrile;hydroxyazanide

C40H48N13NaO3 — CID 157461387

About sodium;[4-[1-[(1R)-2-cyano-1-cyclopentylethyl]pyrazol-4-yl]pyrrolo[2,3-c]pyridazin-7-yl]methyl 2,2-dimethylpropanoate;(3R)-3-cyclopentyl-3-[4-(7H-pyrrolo[2,3-c]pyridazin-4-yl)pyrazol-1-yl]propanenitrile;hydroxyazanide

sodium;[4-[1-[(1R)-2-cyano-1-cyclopentylethyl]pyrazol-4-yl]pyrrolo[2,3-c]pyridazin-7-yl]methyl 2,2-dimethylpropanoate;(3R)-3-cyclopentyl-3-[4-(7H-pyrrolo[2,3-c]pyridazin-4-yl)pyrazol-1-yl]propanenitrile;hydroxyazanide (PubChem CID 157461387) has the molecular formula C40H48N13NaO3 and a molecular weight of 781.90 g/mol. Its IUPAC name is sodium;[4-[1-[(1R)-2-cyano-1-cyclopentylethyl]pyrazol-4-yl]pyrrolo[2,3-c]pyridazin-7-yl]methyl 2,2-dimethylpropanoate;(3R)-3-cyclopentyl-3-[4-(7H-pyrrolo[2,3-c]pyridazin-4-yl)pyrazol-1-yl]propanenitrile;hydroxyazanide.

Molecular Properties

• Compound Name: sodium;[4-[1-[(1R)-2-cyano-1-cyclopentylethyl]pyrazol-4-yl]pyrrolo[2,3-c]pyridazin-7-yl]methyl 2,2-dimethylpropanoate;(3R)-3-cyclopentyl-3-[4-(7H-pyrrolo[2,3-c]pyridazin-4-yl)pyrazol-1-yl]propanenitrile;hydroxyazanide
• PubChem CID: 157461387
• Molecular Formula: C40H48N13NaO3
• Molecular Weight: 781.90 g/mol
• Exact Mass: 781.39
• IUPAC Name: sodium;[4-[1-[(1R)-2-cyano-1-cyclopentylethyl]pyrazol-4-yl]pyrrolo[2,3-c]pyridazin-7-yl]methyl 2,2-dimethylpropanoate;(3R)-3-cyclopentyl-3-[4-(7H-pyrrolo[2,3-c]pyridazin-4-yl)pyrazol-1-yl]propanenitrile;hydroxyazanide
• SMILES: CC(C)(C)C(=O)OCn1ccc2c(-c3cnn([C@H](CC#N)C4CCCC4)c3)cnnc21.N#CC[C@H](C1CCCC1)n1cc(-c2cnnc3[nH]ccc23)cn1.[NH-]O.[Na+]
• InChI: InChI=1S/C23H28N6O2.C17H18N6.H2NO.Na/c1-23(2,3)22(30)31-15-28-11-9-18-19(13-25-27-21(18)28)17-12-26-29(14-17)20(8-10-24)16-6-4-5-7-16;18-7-5-16(12-3-1-2-4-12)23-11-13(9-21-23)15-10-20-22-17-14(15)6-8-19-17;1-2;/h9,11-14,16,20H,4-8,15H2,1-3H3;6,8-12,16H,1-5H2,(H,19,22);1-2H;/q;;-1;+1/t20-;16-;;/m11../s1
• InChIKey: BTYTWXVDEVFTFD-WXJPWHESSA-N
• XLogP: 5.38
• TPSA: 225.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	781.90
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of sodium;[4-[1-[(1R)-2-cyano-1-cyclopentylethyl]pyrazol-4-yl]pyrrolo[2,3-c]pyridazin-7-yl]methyl 2,2-dimethylpropanoate;(3R)-3-cyclopentyl-3-[4-(7H-pyrrolo[2,3-c]pyridazin-4-yl)pyrazol-1-yl]propanenitrile;hydroxyazanide?

The IUPAC name of sodium;[4-[1-[(1R)-2-cyano-1-cyclopentylethyl]pyrazol-4-yl]pyrrolo[2,3-c]pyridazin-7-yl]methyl 2,2-dimethylpropanoate;(3R)-3-cyclopentyl-3-[4-(7H-pyrrolo[2,3-c]pyridazin-4-yl)pyrazol-1-yl]propanenitrile;hydroxyazanide (CID 157461387) is sodium;[4-[1-[(1R)-2-cyano-1-cyclopentylethyl]pyrazol-4-yl]pyrrolo[2,3-c]pyridazin-7-yl]methyl 2,2-dimethylpropanoate;(3R)-3-cyclopentyl-3-[4-(7H-pyrrolo[2,3-c]pyridazin-4-yl)pyrazol-1-yl]propanenitrile;hydroxyazanide.

What is the SMILES notation for sodium;[4-[1-[(1R)-2-cyano-1-cyclopentylethyl]pyrazol-4-yl]pyrrolo[2,3-c]pyridazin-7-yl]methyl 2,2-dimethylpropanoate;(3R)-3-cyclopentyl-3-[4-(7H-pyrrolo[2,3-c]pyridazin-4-yl)pyrazol-1-yl]propanenitrile;hydroxyazanide?

The canonical SMILES for sodium;[4-[1-[(1R)-2-cyano-1-cyclopentylethyl]pyrazol-4-yl]pyrrolo[2,3-c]pyridazin-7-yl]methyl 2,2-dimethylpropanoate;(3R)-3-cyclopentyl-3-[4-(7H-pyrrolo[2,3-c]pyridazin-4-yl)pyrazol-1-yl]propanenitrile;hydroxyazanide is CC(C)(C)C(=O)OCn1ccc2c(-c3cnn([C@H](CC#N)C4CCCC4)c3)cnnc21.N#CC[C@H](C1CCCC1)n1cc(-c2cnnc3[nH]ccc23)cn1.[NH-]O.[Na+].

What is the InChIKey of sodium;[4-[1-[(1R)-2-cyano-1-cyclopentylethyl]pyrazol-4-yl]pyrrolo[2,3-c]pyridazin-7-yl]methyl 2,2-dimethylpropanoate;(3R)-3-cyclopentyl-3-[4-(7H-pyrrolo[2,3-c]pyridazin-4-yl)pyrazol-1-yl]propanenitrile;hydroxyazanide?

The InChIKey is BTYTWXVDEVFTFD-WXJPWHESSA-N. The full InChI is InChI=1S/C23H28N6O2.C17H18N6.H2NO.Na/c1-23(2,3)22(30)31-15-28-11-9-18-19(13-25-27-21(18)28)17-12-26-29(14-17)20(8-10-24)16-6-4-5-7-16;18-7-5-16(12-3-1-2-4-12)23-11-13(9-21-23)15-10-20-22-17-14(15)6-8-19-17;1-2;/h9,11-14,16,20H,4-8,15H2,1-3H3;6,8-12,16H,1-5H2,(H,19,22);1-2H;/q;;-1;+1/t20-;16-;;/m11../s1.

What are the key properties of sodium;[4-[1-[(1R)-2-cyano-1-cyclopentylethyl]pyrazol-4-yl]pyrrolo[2,3-c]pyridazin-7-yl]methyl 2,2-dimethylpropanoate;(3R)-3-cyclopentyl-3-[4-(7H-pyrrolo[2,3-c]pyridazin-4-yl)pyrazol-1-yl]propanenitrile;hydroxyazanide?

sodium;[4-[1-[(1R)-2-cyano-1-cyclopentylethyl]pyrazol-4-yl]pyrrolo[2,3-c]pyridazin-7-yl]methyl 2,2-dimethylpropanoate;(3R)-3-cyclopentyl-3-[4-(7H-pyrrolo[2,3-c]pyridazin-4-yl)pyrazol-1-yl]propanenitrile;hydroxyazanide has a molecular weight of 781.90 g/mol, XLogP of 5.38, 10 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;[4-[1-[(1R)-2-cyano-1-cyclopentylethyl]pyrazol-4-yl]pyrrolo[2,3-c]pyridazin-7-yl]methyl 2,2-dimethylpropanoate;(3R)-3-cyclopentyl-3-[4-(7H-pyrrolo[2,3-c]pyridazin-4-yl)pyrazol-1-yl]propanenitrile;hydroxyazanide is sourced from PubChem (CID 157461387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).