2-methylpropyl 2-(5-bromo-3-cyanoindazol-1-yl)acetate

C14H14BrN3O2 — CID 130325086

IUPAC2-methylpropyl 2-(5-bromo-3-cyanoindazol-1-yl)acetate
SMILESCC(C)COC(=O)Cn1nc(C#N)c2cc(Br)ccc21
InChIInChI=1S/C14H14BrN3O2/c1-9(2)8-20-14(19)7-18-13-4-3-10(15)5-11(13)12(6-16)17-18/h3-5,9H,7-8H2,1-2H3
InChIKeyOYLUUPJRJWZOLA-UHFFFAOYSA-N
MW336.19 g/mol
LogP2.87
Rot. Bonds4

About 2-methylpropyl 2-(5-bromo-3-cyanoindazol-1-yl)acetate

2-methylpropyl 2-(5-bromo-3-cyanoindazol-1-yl)acetate (PubChem CID 130325086) has the molecular formula C14H14BrN3O2 and a molecular weight of 336.19 g/mol. Its IUPAC name is 2-methylpropyl 2-(5-bromo-3-cyanoindazol-1-yl)acetate.

Molecular Properties

Compound Name2-methylpropyl 2-(5-bromo-3-cyanoindazol-1-yl)acetate
PubChem CID130325086
Molecular FormulaC14H14BrN3O2
Molecular Weight336.19 g/mol
Exact Mass335.03
IUPAC Name2-methylpropyl 2-(5-bromo-3-cyanoindazol-1-yl)acetate
SMILESCC(C)COC(=O)Cn1nc(C#N)c2cc(Br)ccc21
InChIInChI=1S/C14H14BrN3O2/c1-9(2)8-20-14(19)7-18-13-4-3-10(15)5-11(13)12(6-16)17-18/h3-5,9H,7-8H2,1-2H3
InChIKeyOYLUUPJRJWZOLA-UHFFFAOYSA-N
XLogP2.87
TPSA67.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.19
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-[3-[amino(hydroxy)methyl]-5-bromoindazol-1-yl]acetate
CID 130322770
5-bromo-1-propan-2-ylindazole-3-carbonitrile
CID 166063217
ethyl 5-bromo-1-[2-(2-methylpropoxy)-2-oxoethyl]indole-3-carboxylate
CID 167491697
tert-butyl 5-bromo-3-cyanoindazole-1-carboxylate
CID 163203492
ethyl 2-[3-[amino(hydroxy)methyl]-5-cyanoindazol-1-yl]acetate
CID 130322768
tert-butyl 2-(3-cyano-6-hydroxyindazol-1-yl)acetate
CID 137147204
2-methylpropyl 2-(3-cyano-2-oxo-6-propan-2-yl-1-pyridinyl)acetate
CID 82099566
methyl 2-[[2-(6-bromo-3-cyano-4-oxoquinolin-1-yl)acetyl]amino]-4-methylpentanoate
CID 86888586
tert-butyl 2-(3-amino-6-bromoindazol-1-yl)acetate
CID 155977865
2-methylpropyl 6-bromo-2-methylbenzimidazole-1-carboxylate
CID 67618095
2-methylpropyl 3-(5-bromo-3-methyl-1-benzothiophen-2-yl)propanoate
CID 69334261
methyl 5-bromo-1-ethylindazole-3-carboxylate
CID 170559421

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 2-(5-bromo-3-cyanoindazol-1-yl)acetate?
The IUPAC name of 2-methylpropyl 2-(5-bromo-3-cyanoindazol-1-yl)acetate (CID 130325086) is 2-methylpropyl 2-(5-bromo-3-cyanoindazol-1-yl)acetate.
What is the SMILES notation for 2-methylpropyl 2-(5-bromo-3-cyanoindazol-1-yl)acetate?
The canonical SMILES for 2-methylpropyl 2-(5-bromo-3-cyanoindazol-1-yl)acetate is CC(C)COC(=O)Cn1nc(C#N)c2cc(Br)ccc21.
What is the InChIKey of 2-methylpropyl 2-(5-bromo-3-cyanoindazol-1-yl)acetate?
The InChIKey is OYLUUPJRJWZOLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrN3O2/c1-9(2)8-20-14(19)7-18-13-4-3-10(15)5-11(13)12(6-16)17-18/h3-5,9H,7-8H2,1-2H3.
What are the key properties of 2-methylpropyl 2-(5-bromo-3-cyanoindazol-1-yl)acetate?
2-methylpropyl 2-(5-bromo-3-cyanoindazol-1-yl)acetate has a molecular weight of 336.19 g/mol, XLogP of 2.87, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 2-(5-bromo-3-cyanoindazol-1-yl)acetate is sourced from PubChem (CID 130325086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).