bis(N-cyano-3-pyridin-4-yl-1H-pyrazole-5-carboxamide);hydrazine;methane;methanol;4-(5-methyl-1H-pyrazol-3-yl)pyridine;4-methylpyridine;1-pyridin-4-ylethanone;3-pyridin-4-yl-1H-pyrazole-5-carboxylic acid

C53H56N20O6 — CID 159357019

About bis(N-cyano-3-pyridin-4-yl-1H-pyrazole-5-carboxamide);hydrazine;methane;methanol;4-(5-methyl-1H-pyrazol-3-yl)pyridine;4-methylpyridine;1-pyridin-4-ylethanone;3-pyridin-4-yl-1H-pyrazole-5-carboxylic acid

bis(N-cyano-3-pyridin-4-yl-1H-pyrazole-5-carboxamide);hydrazine;methane;methanol;4-(5-methyl-1H-pyrazol-3-yl)pyridine;4-methylpyridine;1-pyridin-4-ylethanone;3-pyridin-4-yl-1H-pyrazole-5-carboxylic acid (PubChem CID 159357019) has the molecular formula C53H56N20O6 and a molecular weight of 1069.16 g/mol. Its IUPAC name is bis(N-cyano-3-pyridin-4-yl-1H-pyrazole-5-carboxamide);hydrazine;methane;methanol;4-(5-methyl-1H-pyrazol-3-yl)pyridine;4-methylpyridine;1-pyridin-4-ylethanone;3-pyridin-4-yl-1H-pyrazole-5-carboxylic acid.

Molecular Properties

• Compound Name: bis(N-cyano-3-pyridin-4-yl-1H-pyrazole-5-carboxamide);hydrazine;methane;methanol;4-(5-methyl-1H-pyrazol-3-yl)pyridine;4-methylpyridine;1-pyridin-4-ylethanone;3-pyridin-4-yl-1H-pyrazole-5-carboxylic acid
• PubChem CID: 159357019
• Molecular Formula: C53H56N20O6
• Molecular Weight: 1069.16 g/mol
• Exact Mass: 1068.47
• IUPAC Name: bis(N-cyano-3-pyridin-4-yl-1H-pyrazole-5-carboxamide);hydrazine;methane;methanol;4-(5-methyl-1H-pyrazol-3-yl)pyridine;4-methylpyridine;1-pyridin-4-ylethanone;3-pyridin-4-yl-1H-pyrazole-5-carboxylic acid
• SMILES: C.CC(=O)c1ccncc1.CO.Cc1cc(-c2ccncc2)n[nH]1.Cc1ccncc1.N#CNC(=O)c1cc(-c2ccncc2)n[nH]1.N#CNC(=O)c1cc(-c2ccncc2)n[nH]1.NN.O=C(O)c1cc(-c2ccncc2)n[nH]1
• InChI: InChI=1S/2C10H7N5O.C9H7N3O2.C9H9N3.C7H7NO.C6H7N.CH4O.CH4.H4N2/c2*11-6-13-10(16)9-5-8(14-15-9)7-1-3-12-4-2-7;13-9(14)8-5-7(11-12-8)6-1-3-10-4-2-6;1-7-6-9(12-11-7)8-2-4-10-5-3-8;1-6(9)7-2-4-8-5-3-7;1-6-2-4-7-5-3-6;1-2;;1-2/h2*1-5H,(H,13,16)(H,14,15);1-5H,(H,11,12)(H,13,14);2-6H,1H3,(H,11,12);2-5H,1H3;2-5H,1H3;2H,1H3;1H4;1-2H2
• InChIKey: LIBAFCCSSUZGFQ-UHFFFAOYSA-N
• XLogP: 6.05
• TPSA: 424.48 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 19
• Rotatable Bonds: 8
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1069.16
LogP ≤ 5	6.05
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis(N-cyano-3-pyridin-4-yl-1H-pyrazole-5-carboxamide);hydrazine;methane;methanol;4-(5-methyl-1H-pyrazol-3-yl)pyridine;4-methylpyridine;1-pyridin-4-ylethanone;3-pyridin-4-yl-1H-pyrazole-5-carboxylic acid?

The IUPAC name of bis(N-cyano-3-pyridin-4-yl-1H-pyrazole-5-carboxamide);hydrazine;methane;methanol;4-(5-methyl-1H-pyrazol-3-yl)pyridine;4-methylpyridine;1-pyridin-4-ylethanone;3-pyridin-4-yl-1H-pyrazole-5-carboxylic acid (CID 159357019) is bis(N-cyano-3-pyridin-4-yl-1H-pyrazole-5-carboxamide);hydrazine;methane;methanol;4-(5-methyl-1H-pyrazol-3-yl)pyridine;4-methylpyridine;1-pyridin-4-ylethanone;3-pyridin-4-yl-1H-pyrazole-5-carboxylic acid.

What is the SMILES notation for bis(N-cyano-3-pyridin-4-yl-1H-pyrazole-5-carboxamide);hydrazine;methane;methanol;4-(5-methyl-1H-pyrazol-3-yl)pyridine;4-methylpyridine;1-pyridin-4-ylethanone;3-pyridin-4-yl-1H-pyrazole-5-carboxylic acid?

The canonical SMILES for bis(N-cyano-3-pyridin-4-yl-1H-pyrazole-5-carboxamide);hydrazine;methane;methanol;4-(5-methyl-1H-pyrazol-3-yl)pyridine;4-methylpyridine;1-pyridin-4-ylethanone;3-pyridin-4-yl-1H-pyrazole-5-carboxylic acid is C.CC(=O)c1ccncc1.CO.Cc1cc(-c2ccncc2)n[nH]1.Cc1ccncc1.N#CNC(=O)c1cc(-c2ccncc2)n[nH]1.N#CNC(=O)c1cc(-c2ccncc2)n[nH]1.NN.O=C(O)c1cc(-c2ccncc2)n[nH]1.

What is the InChIKey of bis(N-cyano-3-pyridin-4-yl-1H-pyrazole-5-carboxamide);hydrazine;methane;methanol;4-(5-methyl-1H-pyrazol-3-yl)pyridine;4-methylpyridine;1-pyridin-4-ylethanone;3-pyridin-4-yl-1H-pyrazole-5-carboxylic acid?

The InChIKey is LIBAFCCSSUZGFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C10H7N5O.C9H7N3O2.C9H9N3.C7H7NO.C6H7N.CH4O.CH4.H4N2/c2*11-6-13-10(16)9-5-8(14-15-9)7-1-3-12-4-2-7;13-9(14)8-5-7(11-12-8)6-1-3-10-4-2-6;1-7-6-9(12-11-7)8-2-4-10-5-3-8;1-6(9)7-2-4-8-5-3-7;1-6-2-4-7-5-3-6;1-2;;1-2/h2*1-5H,(H,13,16)(H,14,15);1-5H,(H,11,12)(H,13,14);2-6H,1H3,(H,11,12);2-5H,1H3;2-5H,1H3;2H,1H3;1H4;1-2H2.

What are the key properties of bis(N-cyano-3-pyridin-4-yl-1H-pyrazole-5-carboxamide);hydrazine;methane;methanol;4-(5-methyl-1H-pyrazol-3-yl)pyridine;4-methylpyridine;1-pyridin-4-ylethanone;3-pyridin-4-yl-1H-pyrazole-5-carboxylic acid?

bis(N-cyano-3-pyridin-4-yl-1H-pyrazole-5-carboxamide);hydrazine;methane;methanol;4-(5-methyl-1H-pyrazol-3-yl)pyridine;4-methylpyridine;1-pyridin-4-ylethanone;3-pyridin-4-yl-1H-pyrazole-5-carboxylic acid has a molecular weight of 1069.16 g/mol, XLogP of 6.05, 8 rotatable bonds, 10 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for bis(N-cyano-3-pyridin-4-yl-1H-pyrazole-5-carboxamide);hydrazine;methane;methanol;4-(5-methyl-1H-pyrazol-3-yl)pyridine;4-methylpyridine;1-pyridin-4-ylethanone;3-pyridin-4-yl-1H-pyrazole-5-carboxylic acid is sourced from PubChem (CID 159357019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).