4-[2-(dimethylamino)ethyl]-1-phenylpyrazol-3-amine;3-[[4-[2-(dimethylamino)ethyl]-1-phenylpyrazol-3-yl]methyl]pyridine-4-carboxylic acid;methyl 3-[[4-[2-(dimethylamino)ethyl]-1-phenylpyrazol-3-yl]methyl]pyridine-4-carboxylate;methyl 3-iodopyridine-4-carboxylate

C61H70IN13O6 — CID 162167121

About 4-[2-(dimethylamino)ethyl]-1-phenylpyrazol-3-amine;3-[[4-[2-(dimethylamino)ethyl]-1-phenylpyrazol-3-yl]methyl]pyridine-4-carboxylic acid;methyl 3-[[4-[2-(dimethylamino)ethyl]-1-phenylpyrazol-3-yl]methyl]pyridine-4-carboxylate;methyl 3-iodopyridine-4-carboxylate

4-[2-(dimethylamino)ethyl]-1-phenylpyrazol-3-amine;3-[[4-[2-(dimethylamino)ethyl]-1-phenylpyrazol-3-yl]methyl]pyridine-4-carboxylic acid;methyl 3-[[4-[2-(dimethylamino)ethyl]-1-phenylpyrazol-3-yl]methyl]pyridine-4-carboxylate;methyl 3-iodopyridine-4-carboxylate (PubChem CID 162167121) has the molecular formula C61H70IN13O6 and a molecular weight of 1208.22 g/mol. Its IUPAC name is 4-[2-(dimethylamino)ethyl]-1-phenylpyrazol-3-amine;3-[[4-[2-(dimethylamino)ethyl]-1-phenylpyrazol-3-yl]methyl]pyridine-4-carboxylic acid;methyl 3-[[4-[2-(dimethylamino)ethyl]-1-phenylpyrazol-3-yl]methyl]pyridine-4-carboxylate;methyl 3-iodopyridine-4-carboxylate.

Molecular Properties

• Compound Name: 4-[2-(dimethylamino)ethyl]-1-phenylpyrazol-3-amine;3-[[4-[2-(dimethylamino)ethyl]-1-phenylpyrazol-3-yl]methyl]pyridine-4-carboxylic acid;methyl 3-[[4-[2-(dimethylamino)ethyl]-1-phenylpyrazol-3-yl]methyl]pyridine-4-carboxylate;methyl 3-iodopyridine-4-carboxylate
• PubChem CID: 162167121
• Molecular Formula: C61H70IN13O6
• Molecular Weight: 1208.22 g/mol
• Exact Mass: 1207.46
• IUPAC Name: 4-[2-(dimethylamino)ethyl]-1-phenylpyrazol-3-amine;3-[[4-[2-(dimethylamino)ethyl]-1-phenylpyrazol-3-yl]methyl]pyridine-4-carboxylic acid;methyl 3-[[4-[2-(dimethylamino)ethyl]-1-phenylpyrazol-3-yl]methyl]pyridine-4-carboxylate;methyl 3-iodopyridine-4-carboxylate
• SMILES: CN(C)CCc1cn(-c2ccccc2)nc1Cc1cnccc1C(=O)O.CN(C)CCc1cn(-c2ccccc2)nc1N.COC(=O)c1ccncc1Cc1nn(-c2ccccc2)cc1CCN(C)C.COC(=O)c1ccncc1I
• InChI: InChI=1S/C21H24N4O2.C20H22N4O2.C13H18N4.C7H6INO2/c1-24(2)12-10-16-15-25(18-7-5-4-6-8-18)23-20(16)13-17-14-22-11-9-19(17)21(26)27-3;1-23(2)11-9-15-14-24(17-6-4-3-5-7-17)22-19(15)12-16-13-21-10-8-18(16)20(25)26;1-16(2)9-8-11-10-17(15-13(11)14)12-6-4-3-5-7-12;1-11-7(10)5-2-3-9-4-6(5)8/h4-9,11,14-15H,10,12-13H2,1-3H3;3-8,10,13-14H,9,11-12H2,1-2H3,(H,25,26);3-7,10H,8-9H2,1-2H3,(H2,14,15);2-4H,1H3
• InChIKey: ZNGYBQVNTJNIPR-UHFFFAOYSA-N
• XLogP: 8.44
• TPSA: 217.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 18
• Rotatable Bonds: 19
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1208.22
LogP ≤ 5	8.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[2-(dimethylamino)ethyl]-1-phenylpyrazol-3-amine;3-[[4-[2-(dimethylamino)ethyl]-1-phenylpyrazol-3-yl]methyl]pyridine-4-carboxylic acid;methyl 3-[[4-[2-(dimethylamino)ethyl]-1-phenylpyrazol-3-yl]methyl]pyridine-4-carboxylate;methyl 3-iodopyridine-4-carboxylate?

The IUPAC name of 4-[2-(dimethylamino)ethyl]-1-phenylpyrazol-3-amine;3-[[4-[2-(dimethylamino)ethyl]-1-phenylpyrazol-3-yl]methyl]pyridine-4-carboxylic acid;methyl 3-[[4-[2-(dimethylamino)ethyl]-1-phenylpyrazol-3-yl]methyl]pyridine-4-carboxylate;methyl 3-iodopyridine-4-carboxylate (CID 162167121) is 4-[2-(dimethylamino)ethyl]-1-phenylpyrazol-3-amine;3-[[4-[2-(dimethylamino)ethyl]-1-phenylpyrazol-3-yl]methyl]pyridine-4-carboxylic acid;methyl 3-[[4-[2-(dimethylamino)ethyl]-1-phenylpyrazol-3-yl]methyl]pyridine-4-carboxylate;methyl 3-iodopyridine-4-carboxylate.

What is the SMILES notation for 4-[2-(dimethylamino)ethyl]-1-phenylpyrazol-3-amine;3-[[4-[2-(dimethylamino)ethyl]-1-phenylpyrazol-3-yl]methyl]pyridine-4-carboxylic acid;methyl 3-[[4-[2-(dimethylamino)ethyl]-1-phenylpyrazol-3-yl]methyl]pyridine-4-carboxylate;methyl 3-iodopyridine-4-carboxylate?

The canonical SMILES for 4-[2-(dimethylamino)ethyl]-1-phenylpyrazol-3-amine;3-[[4-[2-(dimethylamino)ethyl]-1-phenylpyrazol-3-yl]methyl]pyridine-4-carboxylic acid;methyl 3-[[4-[2-(dimethylamino)ethyl]-1-phenylpyrazol-3-yl]methyl]pyridine-4-carboxylate;methyl 3-iodopyridine-4-carboxylate is CN(C)CCc1cn(-c2ccccc2)nc1Cc1cnccc1C(=O)O.CN(C)CCc1cn(-c2ccccc2)nc1N.COC(=O)c1ccncc1Cc1nn(-c2ccccc2)cc1CCN(C)C.COC(=O)c1ccncc1I.

What is the InChIKey of 4-[2-(dimethylamino)ethyl]-1-phenylpyrazol-3-amine;3-[[4-[2-(dimethylamino)ethyl]-1-phenylpyrazol-3-yl]methyl]pyridine-4-carboxylic acid;methyl 3-[[4-[2-(dimethylamino)ethyl]-1-phenylpyrazol-3-yl]methyl]pyridine-4-carboxylate;methyl 3-iodopyridine-4-carboxylate?

The InChIKey is ZNGYBQVNTJNIPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O2.C20H22N4O2.C13H18N4.C7H6INO2/c1-24(2)12-10-16-15-25(18-7-5-4-6-8-18)23-20(16)13-17-14-22-11-9-19(17)21(26)27-3;1-23(2)11-9-15-14-24(17-6-4-3-5-7-17)22-19(15)12-16-13-21-10-8-18(16)20(25)26;1-16(2)9-8-11-10-17(15-13(11)14)12-6-4-3-5-7-12;1-11-7(10)5-2-3-9-4-6(5)8/h4-9,11,14-15H,10,12-13H2,1-3H3;3-8,10,13-14H,9,11-12H2,1-2H3,(H,25,26);3-7,10H,8-9H2,1-2H3,(H2,14,15);2-4H,1H3.

What are the key properties of 4-[2-(dimethylamino)ethyl]-1-phenylpyrazol-3-amine;3-[[4-[2-(dimethylamino)ethyl]-1-phenylpyrazol-3-yl]methyl]pyridine-4-carboxylic acid;methyl 3-[[4-[2-(dimethylamino)ethyl]-1-phenylpyrazol-3-yl]methyl]pyridine-4-carboxylate;methyl 3-iodopyridine-4-carboxylate?

4-[2-(dimethylamino)ethyl]-1-phenylpyrazol-3-amine;3-[[4-[2-(dimethylamino)ethyl]-1-phenylpyrazol-3-yl]methyl]pyridine-4-carboxylic acid;methyl 3-[[4-[2-(dimethylamino)ethyl]-1-phenylpyrazol-3-yl]methyl]pyridine-4-carboxylate;methyl 3-iodopyridine-4-carboxylate has a molecular weight of 1208.22 g/mol, XLogP of 8.44, 19 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-(dimethylamino)ethyl]-1-phenylpyrazol-3-amine;3-[[4-[2-(dimethylamino)ethyl]-1-phenylpyrazol-3-yl]methyl]pyridine-4-carboxylic acid;methyl 3-[[4-[2-(dimethylamino)ethyl]-1-phenylpyrazol-3-yl]methyl]pyridine-4-carboxylate;methyl 3-iodopyridine-4-carboxylate is sourced from PubChem (CID 162167121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).