(Z)-3-aminobut-2-enenitrile;methyl 3-bromopyridine-4-carboxylate;bis(methyl 3-[(5-methyl-1-phenylpyrazol-3-yl)methyl]pyridine-4-carboxylate);methyl 3-[(5-methyl-2-phenylpyrazol-3-yl)methyl]pyridine-4-carboxylate;5-methyl-1-phenylpyrazol-3-amine;5-methyl-2-phenylpyrazol-3-amine;3-[(5-methyl-2-phenylpyrazol-3-yl)methyl]pyridine-4-carboxylic acid;phenylmethanamine

C109H109BrN22O10 — CID 161030106

About (Z)-3-aminobut-2-enenitrile;methyl 3-bromopyridine-4-carboxylate;bis(methyl 3-[(5-methyl-1-phenylpyrazol-3-yl)methyl]pyridine-4-carboxylate);methyl 3-[(5-methyl-2-phenylpyrazol-3-yl)methyl]pyridine-4-carboxylate;5-methyl-1-phenylpyrazol-3-amine;5-methyl-2-phenylpyrazol-3-amine;3-[(5-methyl-2-phenylpyrazol-3-yl)methyl]pyridine-4-carboxylic acid;phenylmethanamine

(Z)-3-aminobut-2-enenitrile;methyl 3-bromopyridine-4-carboxylate;bis(methyl 3-[(5-methyl-1-phenylpyrazol-3-yl)methyl]pyridine-4-carboxylate);methyl 3-[(5-methyl-2-phenylpyrazol-3-yl)methyl]pyridine-4-carboxylate;5-methyl-1-phenylpyrazol-3-amine;5-methyl-2-phenylpyrazol-3-amine;3-[(5-methyl-2-phenylpyrazol-3-yl)methyl]pyridine-4-carboxylic acid;phenylmethanamine (PubChem CID 161030106) has the molecular formula C109H109BrN22O10 and a molecular weight of 1967.12 g/mol. Its IUPAC name is (Z)-3-aminobut-2-enenitrile;methyl 3-bromopyridine-4-carboxylate;bis(methyl 3-[(5-methyl-1-phenylpyrazol-3-yl)methyl]pyridine-4-carboxylate);methyl 3-[(5-methyl-2-phenylpyrazol-3-yl)methyl]pyridine-4-carboxylate;5-methyl-1-phenylpyrazol-3-amine;5-methyl-2-phenylpyrazol-3-amine;3-[(5-methyl-2-phenylpyrazol-3-yl)methyl]pyridine-4-carboxylic acid;phenylmethanamine.

Molecular Properties

• Compound Name: (Z)-3-aminobut-2-enenitrile;methyl 3-bromopyridine-4-carboxylate;bis(methyl 3-[(5-methyl-1-phenylpyrazol-3-yl)methyl]pyridine-4-carboxylate);methyl 3-[(5-methyl-2-phenylpyrazol-3-yl)methyl]pyridine-4-carboxylate;5-methyl-1-phenylpyrazol-3-amine;5-methyl-2-phenylpyrazol-3-amine;3-[(5-methyl-2-phenylpyrazol-3-yl)methyl]pyridine-4-carboxylic acid;phenylmethanamine
• PubChem CID: 161030106
• Molecular Formula: C109H109BrN22O10
• Molecular Weight: 1967.12 g/mol
• Exact Mass: 1964.79
• IUPAC Name: (Z)-3-aminobut-2-enenitrile;methyl 3-bromopyridine-4-carboxylate;bis(methyl 3-[(5-methyl-1-phenylpyrazol-3-yl)methyl]pyridine-4-carboxylate);methyl 3-[(5-methyl-2-phenylpyrazol-3-yl)methyl]pyridine-4-carboxylate;5-methyl-1-phenylpyrazol-3-amine;5-methyl-2-phenylpyrazol-3-amine;3-[(5-methyl-2-phenylpyrazol-3-yl)methyl]pyridine-4-carboxylic acid;phenylmethanamine
• SMILES: C/C(N)=C/C#N.COC(=O)c1ccncc1Br.COC(=O)c1ccncc1Cc1cc(C)n(-c2ccccc2)n1.COC(=O)c1ccncc1Cc1cc(C)n(-c2ccccc2)n1.COC(=O)c1ccncc1Cc1cc(C)nn1-c1ccccc1.Cc1cc(Cc2cnccc2C(=O)O)n(-c2ccccc2)n1.Cc1cc(N)n(-c2ccccc2)n1.Cc1cc(N)nn1-c1ccccc1.NCc1ccccc1
• InChI: InChI=1S/3C18H17N3O2.C17H15N3O2.2C10H11N3.C7H6BrNO2.C7H9N.C4H6N2/c2*1-13-10-15(20-21(13)16-6-4-3-5-7-16)11-14-12-19-9-8-17(14)18(22)23-2;1-13-10-16(21(20-13)15-6-4-3-5-7-15)11-14-12-19-9-8-17(14)18(22)23-2;1-12-9-15(20(19-12)14-5-3-2-4-6-14)10-13-11-18-8-7-16(13)17(21)22;1-8-7-10(11)12-13(8)9-5-3-2-4-6-9;1-8-7-10(11)13(12-8)9-5-3-2-4-6-9;1-11-7(10)5-2-3-9-4-6(5)8;8-6-7-4-2-1-3-5-7;1-4(6)2-3-5/h3*3-10,12H,11H2,1-2H3;2-9,11H,10H2,1H3,(H,21,22);2-7H,1H3,(H2,11,12);2-7H,11H2,1H3;2-4H,1H3;1-5H,6,8H2;2H,6H2,1H3/b;;;;;;;;4-2-
• InChIKey: TZMNMWWXXATBKO-ZJKAABIRSA-N
• XLogP: 18.40
• TPSA: 441.74 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 31
• Rotatable Bonds: 20
• Heavy Atoms: 142
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1967.12
LogP ≤ 5	18.40
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (Z)-3-aminobut-2-enenitrile;methyl 3-bromopyridine-4-carboxylate;bis(methyl 3-[(5-methyl-1-phenylpyrazol-3-yl)methyl]pyridine-4-carboxylate);methyl 3-[(5-methyl-2-phenylpyrazol-3-yl)methyl]pyridine-4-carboxylate;5-methyl-1-phenylpyrazol-3-amine;5-methyl-2-phenylpyrazol-3-amine;3-[(5-methyl-2-phenylpyrazol-3-yl)methyl]pyridine-4-carboxylic acid;phenylmethanamine?

The IUPAC name of (Z)-3-aminobut-2-enenitrile;methyl 3-bromopyridine-4-carboxylate;bis(methyl 3-[(5-methyl-1-phenylpyrazol-3-yl)methyl]pyridine-4-carboxylate);methyl 3-[(5-methyl-2-phenylpyrazol-3-yl)methyl]pyridine-4-carboxylate;5-methyl-1-phenylpyrazol-3-amine;5-methyl-2-phenylpyrazol-3-amine;3-[(5-methyl-2-phenylpyrazol-3-yl)methyl]pyridine-4-carboxylic acid;phenylmethanamine (CID 161030106) is (Z)-3-aminobut-2-enenitrile;methyl 3-bromopyridine-4-carboxylate;bis(methyl 3-[(5-methyl-1-phenylpyrazol-3-yl)methyl]pyridine-4-carboxylate);methyl 3-[(5-methyl-2-phenylpyrazol-3-yl)methyl]pyridine-4-carboxylate;5-methyl-1-phenylpyrazol-3-amine;5-methyl-2-phenylpyrazol-3-amine;3-[(5-methyl-2-phenylpyrazol-3-yl)methyl]pyridine-4-carboxylic acid;phenylmethanamine.

What is the SMILES notation for (Z)-3-aminobut-2-enenitrile;methyl 3-bromopyridine-4-carboxylate;bis(methyl 3-[(5-methyl-1-phenylpyrazol-3-yl)methyl]pyridine-4-carboxylate);methyl 3-[(5-methyl-2-phenylpyrazol-3-yl)methyl]pyridine-4-carboxylate;5-methyl-1-phenylpyrazol-3-amine;5-methyl-2-phenylpyrazol-3-amine;3-[(5-methyl-2-phenylpyrazol-3-yl)methyl]pyridine-4-carboxylic acid;phenylmethanamine?

The canonical SMILES for (Z)-3-aminobut-2-enenitrile;methyl 3-bromopyridine-4-carboxylate;bis(methyl 3-[(5-methyl-1-phenylpyrazol-3-yl)methyl]pyridine-4-carboxylate);methyl 3-[(5-methyl-2-phenylpyrazol-3-yl)methyl]pyridine-4-carboxylate;5-methyl-1-phenylpyrazol-3-amine;5-methyl-2-phenylpyrazol-3-amine;3-[(5-methyl-2-phenylpyrazol-3-yl)methyl]pyridine-4-carboxylic acid;phenylmethanamine is C/C(N)=C/C#N.COC(=O)c1ccncc1Br.COC(=O)c1ccncc1Cc1cc(C)n(-c2ccccc2)n1.COC(=O)c1ccncc1Cc1cc(C)n(-c2ccccc2)n1.COC(=O)c1ccncc1Cc1cc(C)nn1-c1ccccc1.Cc1cc(Cc2cnccc2C(=O)O)n(-c2ccccc2)n1.Cc1cc(N)n(-c2ccccc2)n1.Cc1cc(N)nn1-c1ccccc1.NCc1ccccc1.

What is the InChIKey of (Z)-3-aminobut-2-enenitrile;methyl 3-bromopyridine-4-carboxylate;bis(methyl 3-[(5-methyl-1-phenylpyrazol-3-yl)methyl]pyridine-4-carboxylate);methyl 3-[(5-methyl-2-phenylpyrazol-3-yl)methyl]pyridine-4-carboxylate;5-methyl-1-phenylpyrazol-3-amine;5-methyl-2-phenylpyrazol-3-amine;3-[(5-methyl-2-phenylpyrazol-3-yl)methyl]pyridine-4-carboxylic acid;phenylmethanamine?

The InChIKey is TZMNMWWXXATBKO-ZJKAABIRSA-N. The full InChI is InChI=1S/3C18H17N3O2.C17H15N3O2.2C10H11N3.C7H6BrNO2.C7H9N.C4H6N2/c2*1-13-10-15(20-21(13)16-6-4-3-5-7-16)11-14-12-19-9-8-17(14)18(22)23-2;1-13-10-16(21(20-13)15-6-4-3-5-7-15)11-14-12-19-9-8-17(14)18(22)23-2;1-12-9-15(20(19-12)14-5-3-2-4-6-14)10-13-11-18-8-7-16(13)17(21)22;1-8-7-10(11)12-13(8)9-5-3-2-4-6-9;1-8-7-10(11)13(12-8)9-5-3-2-4-6-9;1-11-7(10)5-2-3-9-4-6(5)8;8-6-7-4-2-1-3-5-7;1-4(6)2-3-5/h3*3-10,12H,11H2,1-2H3;2-9,11H,10H2,1H3,(H,21,22);2-7H,1H3,(H2,11,12);2-7H,11H2,1H3;2-4H,1H3;1-5H,6,8H2;2H,6H2,1H3/b;;;;;;;;4-2-.

What are the key properties of (Z)-3-aminobut-2-enenitrile;methyl 3-bromopyridine-4-carboxylate;bis(methyl 3-[(5-methyl-1-phenylpyrazol-3-yl)methyl]pyridine-4-carboxylate);methyl 3-[(5-methyl-2-phenylpyrazol-3-yl)methyl]pyridine-4-carboxylate;5-methyl-1-phenylpyrazol-3-amine;5-methyl-2-phenylpyrazol-3-amine;3-[(5-methyl-2-phenylpyrazol-3-yl)methyl]pyridine-4-carboxylic acid;phenylmethanamine?

(Z)-3-aminobut-2-enenitrile;methyl 3-bromopyridine-4-carboxylate;bis(methyl 3-[(5-methyl-1-phenylpyrazol-3-yl)methyl]pyridine-4-carboxylate);methyl 3-[(5-methyl-2-phenylpyrazol-3-yl)methyl]pyridine-4-carboxylate;5-methyl-1-phenylpyrazol-3-amine;5-methyl-2-phenylpyrazol-3-amine;3-[(5-methyl-2-phenylpyrazol-3-yl)methyl]pyridine-4-carboxylic acid;phenylmethanamine has a molecular weight of 1967.12 g/mol, XLogP of 18.40, 20 rotatable bonds, 5 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-3-aminobut-2-enenitrile;methyl 3-bromopyridine-4-carboxylate;bis(methyl 3-[(5-methyl-1-phenylpyrazol-3-yl)methyl]pyridine-4-carboxylate);methyl 3-[(5-methyl-2-phenylpyrazol-3-yl)methyl]pyridine-4-carboxylate;5-methyl-1-phenylpyrazol-3-amine;5-methyl-2-phenylpyrazol-3-amine;3-[(5-methyl-2-phenylpyrazol-3-yl)methyl]pyridine-4-carboxylic acid;phenylmethanamine is sourced from PubChem (CID 161030106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).