2-bromoacetonitrile;ethyl 4-[4-[4-(cyanomethyl)piperazin-1-yl]phenyl]-3-methyl-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylate;ethyl 3-methyl-1-phenyl-4-(4-piperidin-1-ylphenyl)pyrazolo[5,4-b]pyridine-6-carboxylate

C57H58BrN11O4 — CID 158640850

About 2-bromoacetonitrile;ethyl 4-[4-[4-(cyanomethyl)piperazin-1-yl]phenyl]-3-methyl-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylate;ethyl 3-methyl-1-phenyl-4-(4-piperidin-1-ylphenyl)pyrazolo[5,4-b]pyridine-6-carboxylate

2-bromoacetonitrile;ethyl 4-[4-[4-(cyanomethyl)piperazin-1-yl]phenyl]-3-methyl-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylate;ethyl 3-methyl-1-phenyl-4-(4-piperidin-1-ylphenyl)pyrazolo[5,4-b]pyridine-6-carboxylate (PubChem CID 158640850) has the molecular formula C57H58BrN11O4 and a molecular weight of 1041.07 g/mol. Its IUPAC name is 2-bromoacetonitrile;ethyl 4-[4-[4-(cyanomethyl)piperazin-1-yl]phenyl]-3-methyl-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylate;ethyl 3-methyl-1-phenyl-4-(4-piperidin-1-ylphenyl)pyrazolo[5,4-b]pyridine-6-carboxylate.

Molecular Properties

• Compound Name: 2-bromoacetonitrile;ethyl 4-[4-[4-(cyanomethyl)piperazin-1-yl]phenyl]-3-methyl-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylate;ethyl 3-methyl-1-phenyl-4-(4-piperidin-1-ylphenyl)pyrazolo[5,4-b]pyridine-6-carboxylate
• PubChem CID: 158640850
• Molecular Formula: C57H58BrN11O4
• Molecular Weight: 1041.07 g/mol
• Exact Mass: 1039.39
• IUPAC Name: 2-bromoacetonitrile;ethyl 4-[4-[4-(cyanomethyl)piperazin-1-yl]phenyl]-3-methyl-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylate;ethyl 3-methyl-1-phenyl-4-(4-piperidin-1-ylphenyl)pyrazolo[5,4-b]pyridine-6-carboxylate
• SMILES: CCOC(=O)c1cc(-c2ccc(N3CCCCC3)cc2)c2c(C)nn(-c3ccccc3)c2n1.CCOC(=O)c1cc(-c2ccc(N3CCN(CC#N)CC3)cc2)c2c(C)nn(-c3ccccc3)c2n1.N#CCBr
• InChI: InChI=1S/C28H28N6O2.C27H28N4O2.C2H2BrN/c1-3-36-28(35)25-19-24(26-20(2)31-34(27(26)30-25)23-7-5-4-6-8-23)21-9-11-22(12-10-21)33-17-15-32(14-13-29)16-18-33;1-3-33-27(32)24-18-23(20-12-14-21(15-13-20)30-16-8-5-9-17-30)25-19(2)29-31(26(25)28-24)22-10-6-4-7-11-22;3-1-2-4/h4-12,19H,3,14-18H2,1-2H3;4,6-7,10-15,18H,3,5,8-9,16-17H2,1-2H3;1H2
• InChIKey: IAJABBLUHVCXFS-UHFFFAOYSA-N
• XLogP: 10.69
• TPSA: 171.32 Ų
• H-Bond Acceptors: 15
• Rotatable Bonds: 11
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1041.07
LogP ≤ 5	10.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-bromoacetonitrile;ethyl 4-[4-[4-(cyanomethyl)piperazin-1-yl]phenyl]-3-methyl-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylate;ethyl 3-methyl-1-phenyl-4-(4-piperidin-1-ylphenyl)pyrazolo[5,4-b]pyridine-6-carboxylate?

The IUPAC name of 2-bromoacetonitrile;ethyl 4-[4-[4-(cyanomethyl)piperazin-1-yl]phenyl]-3-methyl-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylate;ethyl 3-methyl-1-phenyl-4-(4-piperidin-1-ylphenyl)pyrazolo[5,4-b]pyridine-6-carboxylate (CID 158640850) is 2-bromoacetonitrile;ethyl 4-[4-[4-(cyanomethyl)piperazin-1-yl]phenyl]-3-methyl-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylate;ethyl 3-methyl-1-phenyl-4-(4-piperidin-1-ylphenyl)pyrazolo[5,4-b]pyridine-6-carboxylate.

What is the SMILES notation for 2-bromoacetonitrile;ethyl 4-[4-[4-(cyanomethyl)piperazin-1-yl]phenyl]-3-methyl-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylate;ethyl 3-methyl-1-phenyl-4-(4-piperidin-1-ylphenyl)pyrazolo[5,4-b]pyridine-6-carboxylate?

The canonical SMILES for 2-bromoacetonitrile;ethyl 4-[4-[4-(cyanomethyl)piperazin-1-yl]phenyl]-3-methyl-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylate;ethyl 3-methyl-1-phenyl-4-(4-piperidin-1-ylphenyl)pyrazolo[5,4-b]pyridine-6-carboxylate is CCOC(=O)c1cc(-c2ccc(N3CCCCC3)cc2)c2c(C)nn(-c3ccccc3)c2n1.CCOC(=O)c1cc(-c2ccc(N3CCN(CC#N)CC3)cc2)c2c(C)nn(-c3ccccc3)c2n1.N#CCBr.

What is the InChIKey of 2-bromoacetonitrile;ethyl 4-[4-[4-(cyanomethyl)piperazin-1-yl]phenyl]-3-methyl-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylate;ethyl 3-methyl-1-phenyl-4-(4-piperidin-1-ylphenyl)pyrazolo[5,4-b]pyridine-6-carboxylate?

The InChIKey is IAJABBLUHVCXFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N6O2.C27H28N4O2.C2H2BrN/c1-3-36-28(35)25-19-24(26-20(2)31-34(27(26)30-25)23-7-5-4-6-8-23)21-9-11-22(12-10-21)33-17-15-32(14-13-29)16-18-33;1-3-33-27(32)24-18-23(20-12-14-21(15-13-20)30-16-8-5-9-17-30)25-19(2)29-31(26(25)28-24)22-10-6-4-7-11-22;3-1-2-4/h4-12,19H,3,14-18H2,1-2H3;4,6-7,10-15,18H,3,5,8-9,16-17H2,1-2H3;1H2.

What are the key properties of 2-bromoacetonitrile;ethyl 4-[4-[4-(cyanomethyl)piperazin-1-yl]phenyl]-3-methyl-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylate;ethyl 3-methyl-1-phenyl-4-(4-piperidin-1-ylphenyl)pyrazolo[5,4-b]pyridine-6-carboxylate?

2-bromoacetonitrile;ethyl 4-[4-[4-(cyanomethyl)piperazin-1-yl]phenyl]-3-methyl-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylate;ethyl 3-methyl-1-phenyl-4-(4-piperidin-1-ylphenyl)pyrazolo[5,4-b]pyridine-6-carboxylate has a molecular weight of 1041.07 g/mol, XLogP of 10.69, 11 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-bromoacetonitrile;ethyl 4-[4-[4-(cyanomethyl)piperazin-1-yl]phenyl]-3-methyl-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylate;ethyl 3-methyl-1-phenyl-4-(4-piperidin-1-ylphenyl)pyrazolo[5,4-b]pyridine-6-carboxylate is sourced from PubChem (CID 158640850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).