(1,2-dibromo-2-isocyanoethyl)benzene;[(E)-2-isocyanoethenyl]benzene;methyl 3-bromopyridine-4-carboxylate;methyl 3-[(1-methyl-5-phenylpyrazol-3-yl)methyl]pyridine-4-carboxylate;1-methyl-3-phenylpyrazol-5-amine;bis(1-methyl-5-phenylpyrazol-3-amine);3-[(1-methyl-5-phenylpyrazol-3-yl)methyl]pyridine-4-carboxylic acid

C90H85Br3N18O6 — CID 162207780

About (1,2-dibromo-2-isocyanoethyl)benzene;[(E)-2-isocyanoethenyl]benzene;methyl 3-bromopyridine-4-carboxylate;methyl 3-[(1-methyl-5-phenylpyrazol-3-yl)methyl]pyridine-4-carboxylate;1-methyl-3-phenylpyrazol-5-amine;bis(1-methyl-5-phenylpyrazol-3-amine);3-[(1-methyl-5-phenylpyrazol-3-yl)methyl]pyridine-4-carboxylic acid

(1,2-dibromo-2-isocyanoethyl)benzene;[(E)-2-isocyanoethenyl]benzene;methyl 3-bromopyridine-4-carboxylate;methyl 3-[(1-methyl-5-phenylpyrazol-3-yl)methyl]pyridine-4-carboxylate;1-methyl-3-phenylpyrazol-5-amine;bis(1-methyl-5-phenylpyrazol-3-amine);3-[(1-methyl-5-phenylpyrazol-3-yl)methyl]pyridine-4-carboxylic acid (PubChem CID 162207780) has the molecular formula C90H85Br3N18O6 and a molecular weight of 1754.50 g/mol. Its IUPAC name is (1,2-dibromo-2-isocyanoethyl)benzene;[(E)-2-isocyanoethenyl]benzene;methyl 3-bromopyridine-4-carboxylate;methyl 3-[(1-methyl-5-phenylpyrazol-3-yl)methyl]pyridine-4-carboxylate;1-methyl-3-phenylpyrazol-5-amine;bis(1-methyl-5-phenylpyrazol-3-amine);3-[(1-methyl-5-phenylpyrazol-3-yl)methyl]pyridine-4-carboxylic acid.

Molecular Properties

• Compound Name: (1,2-dibromo-2-isocyanoethyl)benzene;[(E)-2-isocyanoethenyl]benzene;methyl 3-bromopyridine-4-carboxylate;methyl 3-[(1-methyl-5-phenylpyrazol-3-yl)methyl]pyridine-4-carboxylate;1-methyl-3-phenylpyrazol-5-amine;bis(1-methyl-5-phenylpyrazol-3-amine);3-[(1-methyl-5-phenylpyrazol-3-yl)methyl]pyridine-4-carboxylic acid
• PubChem CID: 162207780
• Molecular Formula: C90H85Br3N18O6
• Molecular Weight: 1754.50 g/mol
• Exact Mass: 1750.44
• IUPAC Name: (1,2-dibromo-2-isocyanoethyl)benzene;[(E)-2-isocyanoethenyl]benzene;methyl 3-bromopyridine-4-carboxylate;methyl 3-[(1-methyl-5-phenylpyrazol-3-yl)methyl]pyridine-4-carboxylate;1-methyl-3-phenylpyrazol-5-amine;bis(1-methyl-5-phenylpyrazol-3-amine);3-[(1-methyl-5-phenylpyrazol-3-yl)methyl]pyridine-4-carboxylic acid
• SMILES: COC(=O)c1ccncc1Br.COC(=O)c1ccncc1Cc1cc(-c2ccccc2)n(C)n1.Cn1nc(-c2ccccc2)cc1N.Cn1nc(Cc2cnccc2C(=O)O)cc1-c1ccccc1.Cn1nc(N)cc1-c1ccccc1.Cn1nc(N)cc1-c1ccccc1.[C-]#[N+]/C=C/c1ccccc1.[C-]#[N+]C(Br)C(Br)c1ccccc1
• InChI: InChI=1S/C18H17N3O2.C17H15N3O2.3C10H11N3.C9H7Br2N.C9H7N.C7H6BrNO2/c1-21-17(13-6-4-3-5-7-13)11-15(20-21)10-14-12-19-9-8-16(14)18(22)23-2;1-20-16(12-5-3-2-4-6-12)10-14(19-20)9-13-11-18-8-7-15(13)17(21)22;2*1-13-9(7-10(11)12-13)8-5-3-2-4-6-8;1-13-10(11)7-9(12-13)8-5-3-2-4-6-8;1-12-9(11)8(10)7-5-3-2-4-6-7;1-10-8-7-9-5-3-2-4-6-9;1-11-7(10)5-2-3-9-4-6(5)8/h3-9,11-12H,10H2,1-2H3;2-8,10-11H,9H2,1H3,(H,21,22);2*2-7H,1H3,(H2,11,12);2-7H,11H2,1H3;2-6,8-9H;2-8H;2-4H,1H3/b;;;;;;8-7+
• InChIKey: ZSKWXVVTQNRIGM-NRFGLQIDSA-N
• XLogP: 18.61
• TPSA: 304.45 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 21
• Rotatable Bonds: 15
• Heavy Atoms: 117
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1754.50
LogP ≤ 5	18.61
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1,2-dibromo-2-isocyanoethyl)benzene;[(E)-2-isocyanoethenyl]benzene;methyl 3-bromopyridine-4-carboxylate;methyl 3-[(1-methyl-5-phenylpyrazol-3-yl)methyl]pyridine-4-carboxylate;1-methyl-3-phenylpyrazol-5-amine;bis(1-methyl-5-phenylpyrazol-3-amine);3-[(1-methyl-5-phenylpyrazol-3-yl)methyl]pyridine-4-carboxylic acid?

The IUPAC name of (1,2-dibromo-2-isocyanoethyl)benzene;[(E)-2-isocyanoethenyl]benzene;methyl 3-bromopyridine-4-carboxylate;methyl 3-[(1-methyl-5-phenylpyrazol-3-yl)methyl]pyridine-4-carboxylate;1-methyl-3-phenylpyrazol-5-amine;bis(1-methyl-5-phenylpyrazol-3-amine);3-[(1-methyl-5-phenylpyrazol-3-yl)methyl]pyridine-4-carboxylic acid (CID 162207780) is (1,2-dibromo-2-isocyanoethyl)benzene;[(E)-2-isocyanoethenyl]benzene;methyl 3-bromopyridine-4-carboxylate;methyl 3-[(1-methyl-5-phenylpyrazol-3-yl)methyl]pyridine-4-carboxylate;1-methyl-3-phenylpyrazol-5-amine;bis(1-methyl-5-phenylpyrazol-3-amine);3-[(1-methyl-5-phenylpyrazol-3-yl)methyl]pyridine-4-carboxylic acid.

What is the SMILES notation for (1,2-dibromo-2-isocyanoethyl)benzene;[(E)-2-isocyanoethenyl]benzene;methyl 3-bromopyridine-4-carboxylate;methyl 3-[(1-methyl-5-phenylpyrazol-3-yl)methyl]pyridine-4-carboxylate;1-methyl-3-phenylpyrazol-5-amine;bis(1-methyl-5-phenylpyrazol-3-amine);3-[(1-methyl-5-phenylpyrazol-3-yl)methyl]pyridine-4-carboxylic acid?

The canonical SMILES for (1,2-dibromo-2-isocyanoethyl)benzene;[(E)-2-isocyanoethenyl]benzene;methyl 3-bromopyridine-4-carboxylate;methyl 3-[(1-methyl-5-phenylpyrazol-3-yl)methyl]pyridine-4-carboxylate;1-methyl-3-phenylpyrazol-5-amine;bis(1-methyl-5-phenylpyrazol-3-amine);3-[(1-methyl-5-phenylpyrazol-3-yl)methyl]pyridine-4-carboxylic acid is COC(=O)c1ccncc1Br.COC(=O)c1ccncc1Cc1cc(-c2ccccc2)n(C)n1.Cn1nc(-c2ccccc2)cc1N.Cn1nc(Cc2cnccc2C(=O)O)cc1-c1ccccc1.Cn1nc(N)cc1-c1ccccc1.Cn1nc(N)cc1-c1ccccc1.[C-]#[N+]/C=C/c1ccccc1.[C-]#[N+]C(Br)C(Br)c1ccccc1.

What is the InChIKey of (1,2-dibromo-2-isocyanoethyl)benzene;[(E)-2-isocyanoethenyl]benzene;methyl 3-bromopyridine-4-carboxylate;methyl 3-[(1-methyl-5-phenylpyrazol-3-yl)methyl]pyridine-4-carboxylate;1-methyl-3-phenylpyrazol-5-amine;bis(1-methyl-5-phenylpyrazol-3-amine);3-[(1-methyl-5-phenylpyrazol-3-yl)methyl]pyridine-4-carboxylic acid?

The InChIKey is ZSKWXVVTQNRIGM-NRFGLQIDSA-N. The full InChI is InChI=1S/C18H17N3O2.C17H15N3O2.3C10H11N3.C9H7Br2N.C9H7N.C7H6BrNO2/c1-21-17(13-6-4-3-5-7-13)11-15(20-21)10-14-12-19-9-8-16(14)18(22)23-2;1-20-16(12-5-3-2-4-6-12)10-14(19-20)9-13-11-18-8-7-15(13)17(21)22;2*1-13-9(7-10(11)12-13)8-5-3-2-4-6-8;1-13-10(11)7-9(12-13)8-5-3-2-4-6-8;1-12-9(11)8(10)7-5-3-2-4-6-7;1-10-8-7-9-5-3-2-4-6-9;1-11-7(10)5-2-3-9-4-6(5)8/h3-9,11-12H,10H2,1-2H3;2-8,10-11H,9H2,1H3,(H,21,22);2*2-7H,1H3,(H2,11,12);2-7H,11H2,1H3;2-6,8-9H;2-8H;2-4H,1H3/b;;;;;;8-7+;.

What are the key properties of (1,2-dibromo-2-isocyanoethyl)benzene;[(E)-2-isocyanoethenyl]benzene;methyl 3-bromopyridine-4-carboxylate;methyl 3-[(1-methyl-5-phenylpyrazol-3-yl)methyl]pyridine-4-carboxylate;1-methyl-3-phenylpyrazol-5-amine;bis(1-methyl-5-phenylpyrazol-3-amine);3-[(1-methyl-5-phenylpyrazol-3-yl)methyl]pyridine-4-carboxylic acid?

(1,2-dibromo-2-isocyanoethyl)benzene;[(E)-2-isocyanoethenyl]benzene;methyl 3-bromopyridine-4-carboxylate;methyl 3-[(1-methyl-5-phenylpyrazol-3-yl)methyl]pyridine-4-carboxylate;1-methyl-3-phenylpyrazol-5-amine;bis(1-methyl-5-phenylpyrazol-3-amine);3-[(1-methyl-5-phenylpyrazol-3-yl)methyl]pyridine-4-carboxylic acid has a molecular weight of 1754.50 g/mol, XLogP of 18.61, 15 rotatable bonds, 4 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for (1,2-dibromo-2-isocyanoethyl)benzene;[(E)-2-isocyanoethenyl]benzene;methyl 3-bromopyridine-4-carboxylate;methyl 3-[(1-methyl-5-phenylpyrazol-3-yl)methyl]pyridine-4-carboxylate;1-methyl-3-phenylpyrazol-5-amine;bis(1-methyl-5-phenylpyrazol-3-amine);3-[(1-methyl-5-phenylpyrazol-3-yl)methyl]pyridine-4-carboxylic acid is sourced from PubChem (CID 162207780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).