Cyclopropylboronic acid;2-[3-cyclopropyl-4-(3,4-dihydro-2H-chromen-6-yl)-1-methylpyrazol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;methyl 2-[3-bromo-4-(3,4-dihydro-2H-chromen-6-yl)-1-methylpyrazol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetate

C₄₅H₆₀BBrN₄O₁₀ — CID 162112560

About Cyclopropylboronic acid;2-[3-cyclopropyl-4-(3,4-dihydro-2H-chromen-6-yl)-1-methylpyrazol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;methyl 2-[3-bromo-4-(3,4-dihydro-2H-chromen-6-yl)-1-methylpyrazol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetate

Cyclopropylboronic acid;2-[3-cyclopropyl-4-(3,4-dihydro-2H-chromen-6-yl)-1-methylpyrazol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;methyl 2-[3-bromo-4-(3,4-dihydro-2H-chromen-6-yl)-1-methylpyrazol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetate (PubChem CID 162112560) has the molecular formula C₄₅H₆₀BBrN₄O₁₀ and a molecular weight of 907.71 g/mol. Its IUPAC name is cyclopropylboronic acid;2-[3-cyclopropyl-4-(3,4-dihydro-2H-chromen-6-yl)-1-methylpyrazol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;methyl 2-[3-bromo-4-(3,4-dihydro-2H-chromen-6-yl)-1-methylpyrazol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetate.

Molecular Properties

• Compound Name: Cyclopropylboronic acid;2-[3-cyclopropyl-4-(3,4-dihydro-2H-chromen-6-yl)-1-methylpyrazol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;methyl 2-[3-bromo-4-(3,4-dihydro-2H-chromen-6-yl)-1-methylpyrazol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
• PubChem CID: 162112560
• Molecular Formula: C₄₅H₆₀BBrN₄O₁₀
• Molecular Weight: 907.71 g/mol
• Exact Mass: 906.36
• IUPAC Name: cyclopropylboronic acid;2-[3-cyclopropyl-4-(3,4-dihydro-2H-chromen-6-yl)-1-methylpyrazol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;methyl 2-[3-bromo-4-(3,4-dihydro-2H-chromen-6-yl)-1-methylpyrazol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
• SMILES: COC(=O)C(OC(C)(C)C)c1c(-c2ccc3c(c2)CCCO3)c(Br)nn1C.Cn1nc(C2CC2)c(-c2ccc3c(c2)CCCO3)c1C(OC(C)(C)C)C(=O)O.OB(O)C1CC1
• InChI: InChI=1S/C22H28N2O4.C20H25BrN2O4.C3H7BO2/c1-22(2,3)28-20(21(25)26)19-17(18(13-7-8-13)23-24(19)4)15-9-10-16-14(12-15)6-5-11-27-16;1-20(2,3)27-17(19(24)25-5)16-15(18(21)22-23(16)4)13-8-9-14-12(11-13)7-6-10-26-14;5-4(6)3-1-2-3/h9-10,12-13,20H,5-8,11H2,1-4H3,(H,25,26);8-9,11,17H,6-7,10H2,1-5H3;3,5-6H,1-2H2
• InChIKey: ZGINRIRAVOVIQN-UHFFFAOYSA-N
• XLogP: 8.06
• TPSA: 176.62 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	907.71
LogP ≤ 5	8.06
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of Cyclopropylboronic acid;2-[3-cyclopropyl-4-(3,4-dihydro-2H-chromen-6-yl)-1-methylpyrazol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;methyl 2-[3-bromo-4-(3,4-dihydro-2H-chromen-6-yl)-1-methylpyrazol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?

The IUPAC name of Cyclopropylboronic acid;2-[3-cyclopropyl-4-(3,4-dihydro-2H-chromen-6-yl)-1-methylpyrazol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;methyl 2-[3-bromo-4-(3,4-dihydro-2H-chromen-6-yl)-1-methylpyrazol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetate (CID 162112560) is cyclopropylboronic acid;2-[3-cyclopropyl-4-(3,4-dihydro-2H-chromen-6-yl)-1-methylpyrazol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;methyl 2-[3-bromo-4-(3,4-dihydro-2H-chromen-6-yl)-1-methylpyrazol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetate.

What is the SMILES notation for Cyclopropylboronic acid;2-[3-cyclopropyl-4-(3,4-dihydro-2H-chromen-6-yl)-1-methylpyrazol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;methyl 2-[3-bromo-4-(3,4-dihydro-2H-chromen-6-yl)-1-methylpyrazol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?

The canonical SMILES for Cyclopropylboronic acid;2-[3-cyclopropyl-4-(3,4-dihydro-2H-chromen-6-yl)-1-methylpyrazol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;methyl 2-[3-bromo-4-(3,4-dihydro-2H-chromen-6-yl)-1-methylpyrazol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetate is COC(=O)C(OC(C)(C)C)c1c(-c2ccc3c(c2)CCCO3)c(Br)nn1C.Cn1nc(C2CC2)c(-c2ccc3c(c2)CCCO3)c1C(OC(C)(C)C)C(=O)O.OB(O)C1CC1.

What is the InChIKey of Cyclopropylboronic acid;2-[3-cyclopropyl-4-(3,4-dihydro-2H-chromen-6-yl)-1-methylpyrazol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;methyl 2-[3-bromo-4-(3,4-dihydro-2H-chromen-6-yl)-1-methylpyrazol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?

The InChIKey is ZGINRIRAVOVIQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O4.C20H25BrN2O4.C3H7BO2/c1-22(2,3)28-20(21(25)26)19-17(18(13-7-8-13)23-24(19)4)15-9-10-16-14(12-15)6-5-11-27-16;1-20(2,3)27-17(19(24)25-5)16-15(18(21)22-23(16)4)13-8-9-14-12(11-13)7-6-10-26-14;5-4(6)3-1-2-3/h9-10,12-13,20H,5-8,11H2,1-4H3,(H,25,26);8-9,11,17H,6-7,10H2,1-5H3;3,5-6H,1-2H2.

What are the key properties of Cyclopropylboronic acid;2-[3-cyclopropyl-4-(3,4-dihydro-2H-chromen-6-yl)-1-methylpyrazol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;methyl 2-[3-bromo-4-(3,4-dihydro-2H-chromen-6-yl)-1-methylpyrazol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?

Cyclopropylboronic acid;2-[3-cyclopropyl-4-(3,4-dihydro-2H-chromen-6-yl)-1-methylpyrazol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;methyl 2-[3-bromo-4-(3,4-dihydro-2H-chromen-6-yl)-1-methylpyrazol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetate has a molecular weight of 907.71 g/mol, XLogP of 8.06, 10 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for Cyclopropylboronic acid;2-[3-cyclopropyl-4-(3,4-dihydro-2H-chromen-6-yl)-1-methylpyrazol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;methyl 2-[3-bromo-4-(3,4-dihydro-2H-chromen-6-yl)-1-methylpyrazol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetate is sourced from PubChem (CID 162112560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 162112560 — identifiers, structure, computed properties (public domain)

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