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

C55H74BBrN4O10 — CID 158517820

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

2-[3-(cyclopenten-1-yl)-4-(3,4-dihydro-2H-chromen-6-yl)-1-methylpyrazol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;2-(cyclopenten-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;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 158517820) has the molecular formula C55H74BBrN4O10 and a molecular weight of 1041.93 g/mol. Its IUPAC name is 2-[3-(cyclopenten-1-yl)-4-(3,4-dihydro-2H-chromen-6-yl)-1-methylpyrazol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;2-(cyclopenten-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;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: 2-[3-(cyclopenten-1-yl)-4-(3,4-dihydro-2H-chromen-6-yl)-1-methylpyrazol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;2-(cyclopenten-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;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: 158517820
• Molecular Formula: C55H74BBrN4O10
• Molecular Weight: 1041.93 g/mol
• Exact Mass: 1040.47
• IUPAC Name: 2-[3-(cyclopenten-1-yl)-4-(3,4-dihydro-2H-chromen-6-yl)-1-methylpyrazol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;2-(cyclopenten-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;methyl 2-[3-bromo-4-(3,4-dihydro-2H-chromen-6-yl)-1-methylpyrazol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
• SMILES: CC1(C)OB(C2=CCCC2)OC1(C)C.COC(=O)C(OC(C)(C)C)c1c(-c2ccc3c(c2)CCCO3)c(Br)nn1C.Cn1nc(C2=CCCC2)c(-c2ccc3c(c2)CCCO3)c1C(OC(C)(C)C)C(=O)O
• InChI: InChI=1S/C24H30N2O4.C20H25BrN2O4.C11H19BO2/c1-24(2,3)30-22(23(27)28)21-19(20(25-26(21)4)15-8-5-6-9-15)17-11-12-18-16(14-17)10-7-13-29-18;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;1-10(2)11(3,4)14-12(13-10)9-7-5-6-8-9/h8,11-12,14,22H,5-7,9-10,13H2,1-4H3,(H,27,28);8-9,11,17H,6-7,10H2,1-5H3;7H,5-6,8H2,1-4H3
• InChIKey: HLVPIBKQUOPDGG-UHFFFAOYSA-N
• XLogP: 11.85
• TPSA: 154.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1041.93
LogP ≤ 5	11.85
H-Bond Donors ≤ 5	1
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 2-[3-(cyclopenten-1-yl)-4-(3,4-dihydro-2H-chromen-6-yl)-1-methylpyrazol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;2-(cyclopenten-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;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 2-[3-(cyclopenten-1-yl)-4-(3,4-dihydro-2H-chromen-6-yl)-1-methylpyrazol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;2-(cyclopenten-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;methyl 2-[3-bromo-4-(3,4-dihydro-2H-chromen-6-yl)-1-methylpyrazol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetate (CID 158517820) is 2-[3-(cyclopenten-1-yl)-4-(3,4-dihydro-2H-chromen-6-yl)-1-methylpyrazol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;2-(cyclopenten-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;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 2-[3-(cyclopenten-1-yl)-4-(3,4-dihydro-2H-chromen-6-yl)-1-methylpyrazol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;2-(cyclopenten-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;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 2-[3-(cyclopenten-1-yl)-4-(3,4-dihydro-2H-chromen-6-yl)-1-methylpyrazol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;2-(cyclopenten-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;methyl 2-[3-bromo-4-(3,4-dihydro-2H-chromen-6-yl)-1-methylpyrazol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetate is CC1(C)OB(C2=CCCC2)OC1(C)C.COC(=O)C(OC(C)(C)C)c1c(-c2ccc3c(c2)CCCO3)c(Br)nn1C.Cn1nc(C2=CCCC2)c(-c2ccc3c(c2)CCCO3)c1C(OC(C)(C)C)C(=O)O.

What is the InChIKey of 2-[3-(cyclopenten-1-yl)-4-(3,4-dihydro-2H-chromen-6-yl)-1-methylpyrazol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;2-(cyclopenten-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;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 HLVPIBKQUOPDGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N2O4.C20H25BrN2O4.C11H19BO2/c1-24(2,3)30-22(23(27)28)21-19(20(25-26(21)4)15-8-5-6-9-15)17-11-12-18-16(14-17)10-7-13-29-18;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;1-10(2)11(3,4)14-12(13-10)9-7-5-6-8-9/h8,11-12,14,22H,5-7,9-10,13H2,1-4H3,(H,27,28);8-9,11,17H,6-7,10H2,1-5H3;7H,5-6,8H2,1-4H3.

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

2-[3-(cyclopenten-1-yl)-4-(3,4-dihydro-2H-chromen-6-yl)-1-methylpyrazol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;2-(cyclopenten-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;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 1041.93 g/mol, XLogP of 11.85, 10 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(cyclopenten-1-yl)-4-(3,4-dihydro-2H-chromen-6-yl)-1-methylpyrazol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;2-(cyclopenten-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;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 158517820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).