[3-[4-methoxycarbonyl-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazol-1-yl]phenyl]boronic acid;[3-[4-methoxycarbonyl-5-[(1S,2S)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazol-1-yl]phenyl]boronic acid

C34H36B2N10O8 — CID 162059619

About [3-[4-methoxycarbonyl-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazol-1-yl]phenyl]boronic acid;[3-[4-methoxycarbonyl-5-[(1S,2S)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazol-1-yl]phenyl]boronic acid

[3-[4-methoxycarbonyl-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazol-1-yl]phenyl]boronic acid;[3-[4-methoxycarbonyl-5-[(1S,2S)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazol-1-yl]phenyl]boronic acid (PubChem CID 162059619) has the molecular formula C34H36B2N10O8 and a molecular weight of 734.35 g/mol. Its IUPAC name is [3-[4-methoxycarbonyl-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazol-1-yl]phenyl]boronic acid;[3-[4-methoxycarbonyl-5-[(1S,2S)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazol-1-yl]phenyl]boronic acid.

Molecular Properties

• Compound Name: [3-[4-methoxycarbonyl-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazol-1-yl]phenyl]boronic acid;[3-[4-methoxycarbonyl-5-[(1S,2S)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazol-1-yl]phenyl]boronic acid
• PubChem CID: 162059619
• Molecular Formula: C34H36B2N10O8
• Molecular Weight: 734.35 g/mol
• Exact Mass: 734.29
• IUPAC Name: [3-[4-methoxycarbonyl-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazol-1-yl]phenyl]boronic acid;[3-[4-methoxycarbonyl-5-[(1S,2S)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazol-1-yl]phenyl]boronic acid
• SMILES: COC(=O)c1cnn(-c2cccc(B(O)O)c2)c1[C@@H]1C[C@H]1c1cn(C)nn1.COC(=O)c1cnn(-c2cccc(B(O)O)c2)c1[C@H]1C[C@@H]1c1cn(C)nn1
• InChI: InChI=1S/2C17H18BN5O4/c2*1-22-9-15(20-21-22)12-7-13(12)16-14(17(24)27-2)8-19-23(16)11-5-3-4-10(6-11)18(25)26/h2*3-6,8-9,12-13,25-26H,7H2,1-2H3/t2*12-,13-/m10/s1
• InChIKey: YZQQNGWANUGYCP-YLNBRXHZSA-N
• XLogP: -0.52
• TPSA: 230.58 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 18
• Rotatable Bonds: 10
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	734.35
LogP ≤ 5	-0.52
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-[4-methoxycarbonyl-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazol-1-yl]phenyl]boronic acid;[3-[4-methoxycarbonyl-5-[(1S,2S)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazol-1-yl]phenyl]boronic acid?

The IUPAC name of [3-[4-methoxycarbonyl-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazol-1-yl]phenyl]boronic acid;[3-[4-methoxycarbonyl-5-[(1S,2S)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazol-1-yl]phenyl]boronic acid (CID 162059619) is [3-[4-methoxycarbonyl-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazol-1-yl]phenyl]boronic acid;[3-[4-methoxycarbonyl-5-[(1S,2S)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazol-1-yl]phenyl]boronic acid.

What is the SMILES notation for [3-[4-methoxycarbonyl-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazol-1-yl]phenyl]boronic acid;[3-[4-methoxycarbonyl-5-[(1S,2S)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazol-1-yl]phenyl]boronic acid?

The canonical SMILES for [3-[4-methoxycarbonyl-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazol-1-yl]phenyl]boronic acid;[3-[4-methoxycarbonyl-5-[(1S,2S)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazol-1-yl]phenyl]boronic acid is COC(=O)c1cnn(-c2cccc(B(O)O)c2)c1[C@@H]1C[C@H]1c1cn(C)nn1.COC(=O)c1cnn(-c2cccc(B(O)O)c2)c1[C@H]1C[C@@H]1c1cn(C)nn1.

What is the InChIKey of [3-[4-methoxycarbonyl-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazol-1-yl]phenyl]boronic acid;[3-[4-methoxycarbonyl-5-[(1S,2S)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazol-1-yl]phenyl]boronic acid?

The InChIKey is YZQQNGWANUGYCP-YLNBRXHZSA-N. The full InChI is InChI=1S/2C17H18BN5O4/c2*1-22-9-15(20-21-22)12-7-13(12)16-14(17(24)27-2)8-19-23(16)11-5-3-4-10(6-11)18(25)26/h2*3-6,8-9,12-13,25-26H,7H2,1-2H3/t2*12-,13-/m10/s1.

What are the key properties of [3-[4-methoxycarbonyl-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazol-1-yl]phenyl]boronic acid;[3-[4-methoxycarbonyl-5-[(1S,2S)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazol-1-yl]phenyl]boronic acid?

[3-[4-methoxycarbonyl-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazol-1-yl]phenyl]boronic acid;[3-[4-methoxycarbonyl-5-[(1S,2S)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazol-1-yl]phenyl]boronic acid has a molecular weight of 734.35 g/mol, XLogP of -0.52, 10 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[4-methoxycarbonyl-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazol-1-yl]phenyl]boronic acid;[3-[4-methoxycarbonyl-5-[(1S,2S)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazol-1-yl]phenyl]boronic acid is sourced from PubChem (CID 162059619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).