2-(1-bromopropan-2-yl)-1-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]indazol-3-one

C17H20BrN3O2 — CID 51361324

IUPAC2-(1-bromopropan-2-yl)-1-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]indazol-3-one
SMILESCC(C)c1cc(Cn2c3ccccc3c(=O)n2C(C)CBr)on1
InChIInChI=1S/C17H20BrN3O2/c1-11(2)15-8-13(23-19-15)10-20-16-7-5-4-6-14(16)17(22)21(20)12(3)9-18/h4-8,11-12H,9-10H2,1-3H3
InChIKeyCYQMAAIMVOLYLY-UHFFFAOYSA-N
MW378.27 g/mol
LogP3.92
Rot. Bonds5

About 2-(1-bromopropan-2-yl)-1-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]indazol-3-one

2-(1-bromopropan-2-yl)-1-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]indazol-3-one (PubChem CID 51361324) has the molecular formula C17H20BrN3O2 and a molecular weight of 378.27 g/mol. Its IUPAC name is 2-(1-bromopropan-2-yl)-1-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]indazol-3-one.

Molecular Properties

Compound Name2-(1-bromopropan-2-yl)-1-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]indazol-3-one
PubChem CID51361324
Molecular FormulaC17H20BrN3O2
Molecular Weight378.27 g/mol
Exact Mass377.07
IUPAC Name2-(1-bromopropan-2-yl)-1-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]indazol-3-one
SMILESCC(C)c1cc(Cn2c3ccccc3c(=O)n2C(C)CBr)on1
InChIInChI=1S/C17H20BrN3O2/c1-11(2)15-8-13(23-19-15)10-20-16-7-5-4-6-14(16)17(22)21(20)12(3)9-18/h4-8,11-12H,9-10H2,1-3H3
InChIKeyCYQMAAIMVOLYLY-UHFFFAOYSA-N
XLogP3.92
TPSA52.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.27
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(1-bromopropan-2-yl)-1-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]indazol-3-one?
The IUPAC name of 2-(1-bromopropan-2-yl)-1-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]indazol-3-one (CID 51361324) is 2-(1-bromopropan-2-yl)-1-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]indazol-3-one.
What is the SMILES notation for 2-(1-bromopropan-2-yl)-1-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]indazol-3-one?
The canonical SMILES for 2-(1-bromopropan-2-yl)-1-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]indazol-3-one is CC(C)c1cc(Cn2c3ccccc3c(=O)n2C(C)CBr)on1.
What is the InChIKey of 2-(1-bromopropan-2-yl)-1-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]indazol-3-one?
The InChIKey is CYQMAAIMVOLYLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BrN3O2/c1-11(2)15-8-13(23-19-15)10-20-16-7-5-4-6-14(16)17(22)21(20)12(3)9-18/h4-8,11-12H,9-10H2,1-3H3.
What are the key properties of 2-(1-bromopropan-2-yl)-1-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]indazol-3-one?
2-(1-bromopropan-2-yl)-1-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]indazol-3-one has a molecular weight of 378.27 g/mol, XLogP of 3.92, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-bromopropan-2-yl)-1-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]indazol-3-one is sourced from PubChem (CID 51361324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).