ethyl 1-benzoyl-5-bromoindazole-3-carboxylate

C17H13BrN2O3 — CID 12689319

IUPACethyl 1-benzoyl-5-bromoindazole-3-carboxylate
SMILESCCOC(=O)c1nn(C(=O)c2ccccc2)c2ccc(Br)cc12
InChIInChI=1S/C17H13BrN2O3/c1-2-23-17(22)15-13-10-12(18)8-9-14(13)20(19-15)16(21)11-6-4-3-5-7-11/h3-10H,2H2,1H3
InChIKeyBDWKRWRGCRWVEY-UHFFFAOYSA-N
MW373.21 g/mol
LogP3.66
Rot. Bonds3

About ethyl 1-benzoyl-5-bromoindazole-3-carboxylate

ethyl 1-benzoyl-5-bromoindazole-3-carboxylate (PubChem CID 12689319) has the molecular formula C17H13BrN2O3 and a molecular weight of 373.21 g/mol. Its IUPAC name is ethyl 1-benzoyl-5-bromoindazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-benzoyl-5-bromoindazole-3-carboxylate
PubChem CID12689319
Molecular FormulaC17H13BrN2O3
Molecular Weight373.21 g/mol
Exact Mass372.01
IUPAC Nameethyl 1-benzoyl-5-bromoindazole-3-carboxylate
SMILESCCOC(=O)c1nn(C(=O)c2ccccc2)c2ccc(Br)cc12
InChIInChI=1S/C17H13BrN2O3/c1-2-23-17(22)15-13-10-12(18)8-9-14(13)20(19-15)16(21)11-6-4-3-5-7-11/h3-10H,2H2,1H3
InChIKeyBDWKRWRGCRWVEY-UHFFFAOYSA-N
XLogP3.66
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.21
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-benzoyl-5-bromoindazole-3-carboxylate?
The IUPAC name of ethyl 1-benzoyl-5-bromoindazole-3-carboxylate (CID 12689319) is ethyl 1-benzoyl-5-bromoindazole-3-carboxylate.
What is the SMILES notation for ethyl 1-benzoyl-5-bromoindazole-3-carboxylate?
The canonical SMILES for ethyl 1-benzoyl-5-bromoindazole-3-carboxylate is CCOC(=O)c1nn(C(=O)c2ccccc2)c2ccc(Br)cc12.
What is the InChIKey of ethyl 1-benzoyl-5-bromoindazole-3-carboxylate?
The InChIKey is BDWKRWRGCRWVEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13BrN2O3/c1-2-23-17(22)15-13-10-12(18)8-9-14(13)20(19-15)16(21)11-6-4-3-5-7-11/h3-10H,2H2,1H3.
What are the key properties of ethyl 1-benzoyl-5-bromoindazole-3-carboxylate?
ethyl 1-benzoyl-5-bromoindazole-3-carboxylate has a molecular weight of 373.21 g/mol, XLogP of 3.66, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-benzoyl-5-bromoindazole-3-carboxylate is sourced from PubChem (CID 12689319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).