tert-butyl 3-(5-bromo-4-chloroindazol-2-yl)propanoate

C14H16BrClN2O2 — CID 146307900

IUPACtert-butyl 3-(5-bromo-4-chloroindazol-2-yl)propanoate
SMILESCC(C)(C)OC(=O)CCn1cc2c(Cl)c(Br)ccc2n1
InChIInChI=1S/C14H16BrClN2O2/c1-14(2,3)20-12(19)6-7-18-8-9-11(17-18)5-4-10(15)13(9)16/h4-5,8H,6-7H2,1-3H3
InChIKeyNQSGKOGDUXEMNW-UHFFFAOYSA-N
MW359.65 g/mol
LogP4.18
Rot. Bonds3

About tert-butyl 3-(5-bromo-4-chloroindazol-2-yl)propanoate

tert-butyl 3-(5-bromo-4-chloroindazol-2-yl)propanoate (PubChem CID 146307900) has the molecular formula C14H16BrClN2O2 and a molecular weight of 359.65 g/mol. Its IUPAC name is tert-butyl 3-(5-bromo-4-chloroindazol-2-yl)propanoate.

Molecular Properties

Compound Nametert-butyl 3-(5-bromo-4-chloroindazol-2-yl)propanoate
PubChem CID146307900
Molecular FormulaC14H16BrClN2O2
Molecular Weight359.65 g/mol
Exact Mass358.01
IUPAC Nametert-butyl 3-(5-bromo-4-chloroindazol-2-yl)propanoate
SMILESCC(C)(C)OC(=O)CCn1cc2c(Cl)c(Br)ccc2n1
InChIInChI=1S/C14H16BrClN2O2/c1-14(2,3)20-12(19)6-7-18-8-9-11(17-18)5-4-10(15)13(9)16/h4-5,8H,6-7H2,1-3H3
InChIKeyNQSGKOGDUXEMNW-UHFFFAOYSA-N
XLogP4.18
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.65
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(5-bromo-4-chloroindazol-2-yl)propanoate?
The IUPAC name of tert-butyl 3-(5-bromo-4-chloroindazol-2-yl)propanoate (CID 146307900) is tert-butyl 3-(5-bromo-4-chloroindazol-2-yl)propanoate.
What is the SMILES notation for tert-butyl 3-(5-bromo-4-chloroindazol-2-yl)propanoate?
The canonical SMILES for tert-butyl 3-(5-bromo-4-chloroindazol-2-yl)propanoate is CC(C)(C)OC(=O)CCn1cc2c(Cl)c(Br)ccc2n1.
What is the InChIKey of tert-butyl 3-(5-bromo-4-chloroindazol-2-yl)propanoate?
The InChIKey is NQSGKOGDUXEMNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrClN2O2/c1-14(2,3)20-12(19)6-7-18-8-9-11(17-18)5-4-10(15)13(9)16/h4-5,8H,6-7H2,1-3H3.
What are the key properties of tert-butyl 3-(5-bromo-4-chloroindazol-2-yl)propanoate?
tert-butyl 3-(5-bromo-4-chloroindazol-2-yl)propanoate has a molecular weight of 359.65 g/mol, XLogP of 4.18, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(5-bromo-4-chloroindazol-2-yl)propanoate is sourced from PubChem (CID 146307900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).