ethyl 4-[(1-benzylindazol-5-yl)amino]pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate

C23H20N6O2 — CID 23646540

IUPACethyl 4-[(1-benzylindazol-5-yl)amino]pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate
SMILESCCOC(=O)c1cc2c(Nc3ccc4c(cnn4Cc4ccccc4)c3)ncnn2c1
InChIInChI=1S/C23H20N6O2/c1-2-31-23(30)18-11-21-22(24-15-26-29(21)14-18)27-19-8-9-20-17(10-19)12-25-28(20)13-16-6-4-3-5-7-16/h3-12,14-15H,2,13H2,1H3,(H,24,26,27)
InChIKeyKBVZETYUCGGMRC-UHFFFAOYSA-N
MW412.45 g/mol
LogP4.05
Rot. Bonds6

About ethyl 4-[(1-benzylindazol-5-yl)amino]pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate

ethyl 4-[(1-benzylindazol-5-yl)amino]pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate (PubChem CID 23646540) has the molecular formula C23H20N6O2 and a molecular weight of 412.45 g/mol. Its IUPAC name is ethyl 4-[(1-benzylindazol-5-yl)amino]pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(1-benzylindazol-5-yl)amino]pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate
PubChem CID23646540
Molecular FormulaC23H20N6O2
Molecular Weight412.45 g/mol
Exact Mass412.16
IUPAC Nameethyl 4-[(1-benzylindazol-5-yl)amino]pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate
SMILESCCOC(=O)c1cc2c(Nc3ccc4c(cnn4Cc4ccccc4)c3)ncnn2c1
InChIInChI=1S/C23H20N6O2/c1-2-31-23(30)18-11-21-22(24-15-26-29(21)14-18)27-19-8-9-20-17(10-19)12-25-28(20)13-16-6-4-3-5-7-16/h3-12,14-15H,2,13H2,1H3,(H,24,26,27)
InChIKeyKBVZETYUCGGMRC-UHFFFAOYSA-N
XLogP4.05
TPSA86.34 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.45
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(1-benzylindazol-5-yl)amino]pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate?
The IUPAC name of ethyl 4-[(1-benzylindazol-5-yl)amino]pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate (CID 23646540) is ethyl 4-[(1-benzylindazol-5-yl)amino]pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate.
What is the SMILES notation for ethyl 4-[(1-benzylindazol-5-yl)amino]pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate?
The canonical SMILES for ethyl 4-[(1-benzylindazol-5-yl)amino]pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate is CCOC(=O)c1cc2c(Nc3ccc4c(cnn4Cc4ccccc4)c3)ncnn2c1.
What is the InChIKey of ethyl 4-[(1-benzylindazol-5-yl)amino]pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate?
The InChIKey is KBVZETYUCGGMRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N6O2/c1-2-31-23(30)18-11-21-22(24-15-26-29(21)14-18)27-19-8-9-20-17(10-19)12-25-28(20)13-16-6-4-3-5-7-16/h3-12,14-15H,2,13H2,1H3,(H,24,26,27).
What are the key properties of ethyl 4-[(1-benzylindazol-5-yl)amino]pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate?
ethyl 4-[(1-benzylindazol-5-yl)amino]pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate has a molecular weight of 412.45 g/mol, XLogP of 4.05, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(1-benzylindazol-5-yl)amino]pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate is sourced from PubChem (CID 23646540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).