acetic acid;cyclobutanamine;6-(4-cyclobutyl-1,2,4-triazol-3-yl)pyridin-2-amine;N-[6-(4-cyclobutyl-1,2,4-triazol-3-yl)-2-pyridinyl]-3-methoxy-1-methylpyrazole-4-carboxamide;N-[(E)-dimethylaminomethylideneamino]-6-(dimethylaminomethylideneamino)pyridine-2-carboxamide;3-methoxy-1-methylpyrazole-4-carboxylic acid

C52H71N21O8 — CID 172930088

About acetic acid;cyclobutanamine;6-(4-cyclobutyl-1,2,4-triazol-3-yl)pyridin-2-amine;N-[6-(4-cyclobutyl-1,2,4-triazol-3-yl)-2-pyridinyl]-3-methoxy-1-methylpyrazole-4-carboxamide;N-[(E)-dimethylaminomethylideneamino]-6-(dimethylaminomethylideneamino)pyridine-2-carboxamide;3-methoxy-1-methylpyrazole-4-carboxylic acid

acetic acid;cyclobutanamine;6-(4-cyclobutyl-1,2,4-triazol-3-yl)pyridin-2-amine;N-[6-(4-cyclobutyl-1,2,4-triazol-3-yl)-2-pyridinyl]-3-methoxy-1-methylpyrazole-4-carboxamide;N-[(E)-dimethylaminomethylideneamino]-6-(dimethylaminomethylideneamino)pyridine-2-carboxamide;3-methoxy-1-methylpyrazole-4-carboxylic acid (PubChem CID 172930088) has the molecular formula C52H71N21O8 and a molecular weight of 1118.28 g/mol. Its IUPAC name is acetic acid;cyclobutanamine;6-(4-cyclobutyl-1,2,4-triazol-3-yl)pyridin-2-amine;N-[6-(4-cyclobutyl-1,2,4-triazol-3-yl)-2-pyridinyl]-3-methoxy-1-methylpyrazole-4-carboxamide;N-[(E)-dimethylaminomethylideneamino]-6-(dimethylaminomethylideneamino)pyridine-2-carboxamide;3-methoxy-1-methylpyrazole-4-carboxylic acid.

Molecular Properties

• Compound Name: acetic acid;cyclobutanamine;6-(4-cyclobutyl-1,2,4-triazol-3-yl)pyridin-2-amine;N-[6-(4-cyclobutyl-1,2,4-triazol-3-yl)-2-pyridinyl]-3-methoxy-1-methylpyrazole-4-carboxamide;N-[(E)-dimethylaminomethylideneamino]-6-(dimethylaminomethylideneamino)pyridine-2-carboxamide;3-methoxy-1-methylpyrazole-4-carboxylic acid
• PubChem CID: 172930088
• Molecular Formula: C52H71N21O8
• Molecular Weight: 1118.28 g/mol
• Exact Mass: 1117.58
• IUPAC Name: acetic acid;cyclobutanamine;6-(4-cyclobutyl-1,2,4-triazol-3-yl)pyridin-2-amine;N-[6-(4-cyclobutyl-1,2,4-triazol-3-yl)-2-pyridinyl]-3-methoxy-1-methylpyrazole-4-carboxamide;N-[(E)-dimethylaminomethylideneamino]-6-(dimethylaminomethylideneamino)pyridine-2-carboxamide;3-methoxy-1-methylpyrazole-4-carboxylic acid
• SMILES: CC(=O)O.CN(C)C=Nc1cccc(C(=O)N/N=C/N(C)C)n1.COc1nn(C)cc1C(=O)Nc1cccc(-c2nncn2C2CCC2)n1.COc1nn(C)cc1C(=O)O.NC1CCC1.Nc1cccc(-c2nncn2C2CCC2)n1
• InChI: InChI=1S/C17H19N7O2.C12H18N6O.C11H13N5.C6H8N2O3.C4H9N.C2H4O2/c1-23-9-12(17(22-23)26-2)16(25)20-14-8-4-7-13(19-14)15-21-18-10-24(15)11-5-3-6-11;1-17(2)8-13-11-7-5-6-10(15-11)12(19)16-14-9-18(3)4;12-10-6-2-5-9(14-10)11-15-13-7-16(11)8-3-1-4-8;1-8-3-4(6(9)10)5(7-8)11-2;5-4-2-1-3-4;1-2(3)4/h4,7-11H,3,5-6H2,1-2H3,(H,19,20,25);5-9H,1-4H3,(H,16,19);2,5-8H,1,3-4H2,(H2,12,14);3H,1-2H3,(H,9,10);4H,1-3,5H2;1H3,(H,3,4)/b;13-8?,14-9+
• InChIKey: DUJKZKMMYLQNRF-NTGKFBSFSA-N
• XLogP: 4.96
• TPSA: 370.23 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 23
• Rotatable Bonds: 14
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1118.28
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of acetic acid;cyclobutanamine;6-(4-cyclobutyl-1,2,4-triazol-3-yl)pyridin-2-amine;N-[6-(4-cyclobutyl-1,2,4-triazol-3-yl)-2-pyridinyl]-3-methoxy-1-methylpyrazole-4-carboxamide;N-[(E)-dimethylaminomethylideneamino]-6-(dimethylaminomethylideneamino)pyridine-2-carboxamide;3-methoxy-1-methylpyrazole-4-carboxylic acid?

The IUPAC name of acetic acid;cyclobutanamine;6-(4-cyclobutyl-1,2,4-triazol-3-yl)pyridin-2-amine;N-[6-(4-cyclobutyl-1,2,4-triazol-3-yl)-2-pyridinyl]-3-methoxy-1-methylpyrazole-4-carboxamide;N-[(E)-dimethylaminomethylideneamino]-6-(dimethylaminomethylideneamino)pyridine-2-carboxamide;3-methoxy-1-methylpyrazole-4-carboxylic acid (CID 172930088) is acetic acid;cyclobutanamine;6-(4-cyclobutyl-1,2,4-triazol-3-yl)pyridin-2-amine;N-[6-(4-cyclobutyl-1,2,4-triazol-3-yl)-2-pyridinyl]-3-methoxy-1-methylpyrazole-4-carboxamide;N-[(E)-dimethylaminomethylideneamino]-6-(dimethylaminomethylideneamino)pyridine-2-carboxamide;3-methoxy-1-methylpyrazole-4-carboxylic acid.

What is the SMILES notation for acetic acid;cyclobutanamine;6-(4-cyclobutyl-1,2,4-triazol-3-yl)pyridin-2-amine;N-[6-(4-cyclobutyl-1,2,4-triazol-3-yl)-2-pyridinyl]-3-methoxy-1-methylpyrazole-4-carboxamide;N-[(E)-dimethylaminomethylideneamino]-6-(dimethylaminomethylideneamino)pyridine-2-carboxamide;3-methoxy-1-methylpyrazole-4-carboxylic acid?

The canonical SMILES for acetic acid;cyclobutanamine;6-(4-cyclobutyl-1,2,4-triazol-3-yl)pyridin-2-amine;N-[6-(4-cyclobutyl-1,2,4-triazol-3-yl)-2-pyridinyl]-3-methoxy-1-methylpyrazole-4-carboxamide;N-[(E)-dimethylaminomethylideneamino]-6-(dimethylaminomethylideneamino)pyridine-2-carboxamide;3-methoxy-1-methylpyrazole-4-carboxylic acid is CC(=O)O.CN(C)C=Nc1cccc(C(=O)N/N=C/N(C)C)n1.COc1nn(C)cc1C(=O)Nc1cccc(-c2nncn2C2CCC2)n1.COc1nn(C)cc1C(=O)O.NC1CCC1.Nc1cccc(-c2nncn2C2CCC2)n1.

What is the InChIKey of acetic acid;cyclobutanamine;6-(4-cyclobutyl-1,2,4-triazol-3-yl)pyridin-2-amine;N-[6-(4-cyclobutyl-1,2,4-triazol-3-yl)-2-pyridinyl]-3-methoxy-1-methylpyrazole-4-carboxamide;N-[(E)-dimethylaminomethylideneamino]-6-(dimethylaminomethylideneamino)pyridine-2-carboxamide;3-methoxy-1-methylpyrazole-4-carboxylic acid?

The InChIKey is DUJKZKMMYLQNRF-NTGKFBSFSA-N. The full InChI is InChI=1S/C17H19N7O2.C12H18N6O.C11H13N5.C6H8N2O3.C4H9N.C2H4O2/c1-23-9-12(17(22-23)26-2)16(25)20-14-8-4-7-13(19-14)15-21-18-10-24(15)11-5-3-6-11;1-17(2)8-13-11-7-5-6-10(15-11)12(19)16-14-9-18(3)4;12-10-6-2-5-9(14-10)11-15-13-7-16(11)8-3-1-4-8;1-8-3-4(6(9)10)5(7-8)11-2;5-4-2-1-3-4;1-2(3)4/h4,7-11H,3,5-6H2,1-2H3,(H,19,20,25);5-9H,1-4H3,(H,16,19);2,5-8H,1,3-4H2,(H2,12,14);3H,1-2H3,(H,9,10);4H,1-3,5H2;1H3,(H,3,4)/b;13-8?,14-9+;;;;.

What are the key properties of acetic acid;cyclobutanamine;6-(4-cyclobutyl-1,2,4-triazol-3-yl)pyridin-2-amine;N-[6-(4-cyclobutyl-1,2,4-triazol-3-yl)-2-pyridinyl]-3-methoxy-1-methylpyrazole-4-carboxamide;N-[(E)-dimethylaminomethylideneamino]-6-(dimethylaminomethylideneamino)pyridine-2-carboxamide;3-methoxy-1-methylpyrazole-4-carboxylic acid?

acetic acid;cyclobutanamine;6-(4-cyclobutyl-1,2,4-triazol-3-yl)pyridin-2-amine;N-[6-(4-cyclobutyl-1,2,4-triazol-3-yl)-2-pyridinyl]-3-methoxy-1-methylpyrazole-4-carboxamide;N-[(E)-dimethylaminomethylideneamino]-6-(dimethylaminomethylideneamino)pyridine-2-carboxamide;3-methoxy-1-methylpyrazole-4-carboxylic acid has a molecular weight of 1118.28 g/mol, XLogP of 4.96, 14 rotatable bonds, 6 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for acetic acid;cyclobutanamine;6-(4-cyclobutyl-1,2,4-triazol-3-yl)pyridin-2-amine;N-[6-(4-cyclobutyl-1,2,4-triazol-3-yl)-2-pyridinyl]-3-methoxy-1-methylpyrazole-4-carboxamide;N-[(E)-dimethylaminomethylideneamino]-6-(dimethylaminomethylideneamino)pyridine-2-carboxamide;3-methoxy-1-methylpyrazole-4-carboxylic acid is sourced from PubChem (CID 172930088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).