ethyl 8-(4-bromophenyl)-4-(2-ethoxy-2-oxoethyl)-7-(methoxymethyl)pyrazolo[5,1-c][1,2,4]triazine-3-carboxylate

C20H21BrN4O5 — CID 43864261

IUPACethyl 8-(4-bromophenyl)-4-(2-ethoxy-2-oxoethyl)-7-(methoxymethyl)pyrazolo[5,1-c][1,2,4]triazine-3-carboxylate
SMILESCCOC(=O)Cc1c(C(=O)OCC)nnc2c(-c3ccc(Br)cc3)c(COC)nn12
InChIInChI=1S/C20H21BrN4O5/c1-4-29-16(26)10-15-18(20(27)30-5-2)22-23-19-17(12-6-8-13(21)9-7-12)14(11-28-3)24-25(15)19/h6-9H,4-5,10-11H2,1-3H3
InChIKeyILUDJFWICVYHKY-UHFFFAOYSA-N
MW477.32 g/mol
LogP2.98
Rot. Bonds8

About ethyl 8-(4-bromophenyl)-4-(2-ethoxy-2-oxoethyl)-7-(methoxymethyl)pyrazolo[5,1-c][1,2,4]triazine-3-carboxylate

ethyl 8-(4-bromophenyl)-4-(2-ethoxy-2-oxoethyl)-7-(methoxymethyl)pyrazolo[5,1-c][1,2,4]triazine-3-carboxylate (PubChem CID 43864261) has the molecular formula C20H21BrN4O5 and a molecular weight of 477.32 g/mol. Its IUPAC name is ethyl 8-(4-bromophenyl)-4-(2-ethoxy-2-oxoethyl)-7-(methoxymethyl)pyrazolo[5,1-c][1,2,4]triazine-3-carboxylate.

Molecular Properties

Compound Nameethyl 8-(4-bromophenyl)-4-(2-ethoxy-2-oxoethyl)-7-(methoxymethyl)pyrazolo[5,1-c][1,2,4]triazine-3-carboxylate
PubChem CID43864261
Molecular FormulaC20H21BrN4O5
Molecular Weight477.32 g/mol
Exact Mass476.07
IUPAC Nameethyl 8-(4-bromophenyl)-4-(2-ethoxy-2-oxoethyl)-7-(methoxymethyl)pyrazolo[5,1-c][1,2,4]triazine-3-carboxylate
SMILESCCOC(=O)Cc1c(C(=O)OCC)nnc2c(-c3ccc(Br)cc3)c(COC)nn12
InChIInChI=1S/C20H21BrN4O5/c1-4-29-16(26)10-15-18(20(27)30-5-2)22-23-19-17(12-6-8-13(21)9-7-12)14(11-28-3)24-25(15)19/h6-9H,4-5,10-11H2,1-3H3
InChIKeyILUDJFWICVYHKY-UHFFFAOYSA-N
XLogP2.98
TPSA104.91 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.32
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze ethyl 8-(4-bromophenyl)-4-(2-ethoxy-2-oxoethyl)-7-(methoxymethyl)pyrazolo[5,1-c][1,2,4]triazine-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 8-(4-bromophenyl)-4-(2-ethoxy-2-oxoethyl)-7-(methoxymethyl)pyrazolo[5,1-c][1,2,4]triazine-3-carboxylate?
The IUPAC name of ethyl 8-(4-bromophenyl)-4-(2-ethoxy-2-oxoethyl)-7-(methoxymethyl)pyrazolo[5,1-c][1,2,4]triazine-3-carboxylate (CID 43864261) is ethyl 8-(4-bromophenyl)-4-(2-ethoxy-2-oxoethyl)-7-(methoxymethyl)pyrazolo[5,1-c][1,2,4]triazine-3-carboxylate.
What is the SMILES notation for ethyl 8-(4-bromophenyl)-4-(2-ethoxy-2-oxoethyl)-7-(methoxymethyl)pyrazolo[5,1-c][1,2,4]triazine-3-carboxylate?
The canonical SMILES for ethyl 8-(4-bromophenyl)-4-(2-ethoxy-2-oxoethyl)-7-(methoxymethyl)pyrazolo[5,1-c][1,2,4]triazine-3-carboxylate is CCOC(=O)Cc1c(C(=O)OCC)nnc2c(-c3ccc(Br)cc3)c(COC)nn12.
What is the InChIKey of ethyl 8-(4-bromophenyl)-4-(2-ethoxy-2-oxoethyl)-7-(methoxymethyl)pyrazolo[5,1-c][1,2,4]triazine-3-carboxylate?
The InChIKey is ILUDJFWICVYHKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BrN4O5/c1-4-29-16(26)10-15-18(20(27)30-5-2)22-23-19-17(12-6-8-13(21)9-7-12)14(11-28-3)24-25(15)19/h6-9H,4-5,10-11H2,1-3H3.
What are the key properties of ethyl 8-(4-bromophenyl)-4-(2-ethoxy-2-oxoethyl)-7-(methoxymethyl)pyrazolo[5,1-c][1,2,4]triazine-3-carboxylate?
ethyl 8-(4-bromophenyl)-4-(2-ethoxy-2-oxoethyl)-7-(methoxymethyl)pyrazolo[5,1-c][1,2,4]triazine-3-carboxylate has a molecular weight of 477.32 g/mol, XLogP of 2.98, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 8-(4-bromophenyl)-4-(2-ethoxy-2-oxoethyl)-7-(methoxymethyl)pyrazolo[5,1-c][1,2,4]triazine-3-carboxylate is sourced from PubChem (CID 43864261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).