tert-butyl 2-(3-acetyl-5-bromoindazol-1-yl)acetate

C15H17BrN2O3 — CID 126618380

IUPACtert-butyl 2-(3-acetyl-5-bromoindazol-1-yl)acetate
SMILESCC(=O)c1nn(CC(=O)OC(C)(C)C)c2ccc(Br)cc12
InChIInChI=1S/C15H17BrN2O3/c1-9(19)14-11-7-10(16)5-6-12(11)18(17-14)8-13(20)21-15(2,3)4/h5-7H,8H2,1-4H3
InChIKeyFKAVFCMDYVDNRL-UHFFFAOYSA-N
MW353.22 g/mol
LogP3.34
Rot. Bonds3

About tert-butyl 2-(3-acetyl-5-bromoindazol-1-yl)acetate

tert-butyl 2-(3-acetyl-5-bromoindazol-1-yl)acetate (PubChem CID 126618380) has the molecular formula C15H17BrN2O3 and a molecular weight of 353.22 g/mol. Its IUPAC name is tert-butyl 2-(3-acetyl-5-bromoindazol-1-yl)acetate.

Molecular Properties

Compound Nametert-butyl 2-(3-acetyl-5-bromoindazol-1-yl)acetate
PubChem CID126618380
Molecular FormulaC15H17BrN2O3
Molecular Weight353.22 g/mol
Exact Mass352.04
IUPAC Nametert-butyl 2-(3-acetyl-5-bromoindazol-1-yl)acetate
SMILESCC(=O)c1nn(CC(=O)OC(C)(C)C)c2ccc(Br)cc12
InChIInChI=1S/C15H17BrN2O3/c1-9(19)14-11-7-10(16)5-6-12(11)18(17-14)8-13(20)21-15(2,3)4/h5-7H,8H2,1-4H3
InChIKeyFKAVFCMDYVDNRL-UHFFFAOYSA-N
XLogP3.34
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.22
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(3-acetyl-5-bromoindazol-1-yl)acetate?
The IUPAC name of tert-butyl 2-(3-acetyl-5-bromoindazol-1-yl)acetate (CID 126618380) is tert-butyl 2-(3-acetyl-5-bromoindazol-1-yl)acetate.
What is the SMILES notation for tert-butyl 2-(3-acetyl-5-bromoindazol-1-yl)acetate?
The canonical SMILES for tert-butyl 2-(3-acetyl-5-bromoindazol-1-yl)acetate is CC(=O)c1nn(CC(=O)OC(C)(C)C)c2ccc(Br)cc12.
What is the InChIKey of tert-butyl 2-(3-acetyl-5-bromoindazol-1-yl)acetate?
The InChIKey is FKAVFCMDYVDNRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrN2O3/c1-9(19)14-11-7-10(16)5-6-12(11)18(17-14)8-13(20)21-15(2,3)4/h5-7H,8H2,1-4H3.
What are the key properties of tert-butyl 2-(3-acetyl-5-bromoindazol-1-yl)acetate?
tert-butyl 2-(3-acetyl-5-bromoindazol-1-yl)acetate has a molecular weight of 353.22 g/mol, XLogP of 3.34, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(3-acetyl-5-bromoindazol-1-yl)acetate is sourced from PubChem (CID 126618380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).