5-bromo-2,3-dihydro-1H-inden-4-amine;(2-methylpyrazol-3-yl)boronic acid;5-(2-methylpyrazol-3-yl)-2,3-dihydro-1H-inden-4-amine

C26H32BBrN6O2 — CID 161335718

IUPAC5-bromo-2,3-dihydro-1H-inden-4-amine;(2-methylpyrazol-3-yl)boronic acid;5-(2-methylpyrazol-3-yl)-2,3-dihydro-1H-inden-4-amine
SMILESCn1nccc1-c1ccc2c(c1N)CCC2.Cn1nccc1B(O)O.Nc1c(Br)ccc2c1CCC2
InChIInChI=1S/C13H15N3.C9H10BrN.C4H7BN2O2/c1-16-12(7-8-15-16)11-6-5-9-3-2-4-10(9)13(11)14;10-8-5-4-6-2-1-3-7(6)9(8)11;1-7-4(5(8)9)2-3-6-7/h5-8H,2-4,14H2,1H3;4-5H,1-3,11H2;2-3,8-9H,1H3
InChIKeyVLZWBECBQMDPKL-UHFFFAOYSA-N
MW551.30 g/mol
LogP2.78
Rot. Bonds2

About 5-bromo-2,3-dihydro-1H-inden-4-amine;(2-methylpyrazol-3-yl)boronic acid;5-(2-methylpyrazol-3-yl)-2,3-dihydro-1H-inden-4-amine

5-bromo-2,3-dihydro-1H-inden-4-amine;(2-methylpyrazol-3-yl)boronic acid;5-(2-methylpyrazol-3-yl)-2,3-dihydro-1H-inden-4-amine (PubChem CID 161335718) has the molecular formula C26H32BBrN6O2 and a molecular weight of 551.30 g/mol. Its IUPAC name is 5-bromo-2,3-dihydro-1H-inden-4-amine;(2-methylpyrazol-3-yl)boronic acid;5-(2-methylpyrazol-3-yl)-2,3-dihydro-1H-inden-4-amine.

Molecular Properties

Compound Name5-bromo-2,3-dihydro-1H-inden-4-amine;(2-methylpyrazol-3-yl)boronic acid;5-(2-methylpyrazol-3-yl)-2,3-dihydro-1H-inden-4-amine
PubChem CID161335718
Molecular FormulaC26H32BBrN6O2
Molecular Weight551.30 g/mol
Exact Mass550.19
IUPAC Name5-bromo-2,3-dihydro-1H-inden-4-amine;(2-methylpyrazol-3-yl)boronic acid;5-(2-methylpyrazol-3-yl)-2,3-dihydro-1H-inden-4-amine
SMILESCn1nccc1-c1ccc2c(c1N)CCC2.Cn1nccc1B(O)O.Nc1c(Br)ccc2c1CCC2
InChIInChI=1S/C13H15N3.C9H10BrN.C4H7BN2O2/c1-16-12(7-8-15-16)11-6-5-9-3-2-4-10(9)13(11)14;10-8-5-4-6-2-1-3-7(6)9(8)11;1-7-4(5(8)9)2-3-6-7/h5-8H,2-4,14H2,1H3;4-5H,1-3,11H2;2-3,8-9H,1H3
InChIKeyVLZWBECBQMDPKL-UHFFFAOYSA-N
XLogP2.78
TPSA128.14 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.30
LogP ≤ 52.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

5-Bromo-2-propan-2-ylaniline;(1-methylpyrazol-4-yl)boronic acid;5-(1-methylpyrazol-4-yl)-2-propan-2-ylaniline
CID 157831457
5-bromo-2,3-dihydro-1H-inden-4-amine;(1-methylpyrazol-4-yl)boronic acid;5-(1-methylpyrazol-4-yl)-2,3-dihydro-1H-inden-4-amine
CID 158260144

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2,3-dihydro-1H-inden-4-amine;(2-methylpyrazol-3-yl)boronic acid;5-(2-methylpyrazol-3-yl)-2,3-dihydro-1H-inden-4-amine?
The IUPAC name of 5-bromo-2,3-dihydro-1H-inden-4-amine;(2-methylpyrazol-3-yl)boronic acid;5-(2-methylpyrazol-3-yl)-2,3-dihydro-1H-inden-4-amine (CID 161335718) is 5-bromo-2,3-dihydro-1H-inden-4-amine;(2-methylpyrazol-3-yl)boronic acid;5-(2-methylpyrazol-3-yl)-2,3-dihydro-1H-inden-4-amine.
What is the SMILES notation for 5-bromo-2,3-dihydro-1H-inden-4-amine;(2-methylpyrazol-3-yl)boronic acid;5-(2-methylpyrazol-3-yl)-2,3-dihydro-1H-inden-4-amine?
The canonical SMILES for 5-bromo-2,3-dihydro-1H-inden-4-amine;(2-methylpyrazol-3-yl)boronic acid;5-(2-methylpyrazol-3-yl)-2,3-dihydro-1H-inden-4-amine is Cn1nccc1-c1ccc2c(c1N)CCC2.Cn1nccc1B(O)O.Nc1c(Br)ccc2c1CCC2.
What is the InChIKey of 5-bromo-2,3-dihydro-1H-inden-4-amine;(2-methylpyrazol-3-yl)boronic acid;5-(2-methylpyrazol-3-yl)-2,3-dihydro-1H-inden-4-amine?
The InChIKey is VLZWBECBQMDPKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3.C9H10BrN.C4H7BN2O2/c1-16-12(7-8-15-16)11-6-5-9-3-2-4-10(9)13(11)14;10-8-5-4-6-2-1-3-7(6)9(8)11;1-7-4(5(8)9)2-3-6-7/h5-8H,2-4,14H2,1H3;4-5H,1-3,11H2;2-3,8-9H,1H3.
What are the key properties of 5-bromo-2,3-dihydro-1H-inden-4-amine;(2-methylpyrazol-3-yl)boronic acid;5-(2-methylpyrazol-3-yl)-2,3-dihydro-1H-inden-4-amine?
5-bromo-2,3-dihydro-1H-inden-4-amine;(2-methylpyrazol-3-yl)boronic acid;5-(2-methylpyrazol-3-yl)-2,3-dihydro-1H-inden-4-amine has a molecular weight of 551.30 g/mol, XLogP of 2.78, 2 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2,3-dihydro-1H-inden-4-amine;(2-methylpyrazol-3-yl)boronic acid;5-(2-methylpyrazol-3-yl)-2,3-dihydro-1H-inden-4-amine is sourced from PubChem (CID 161335718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).