ethyl 4-(3-hydroxy-4-methylanilino)-5-propylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylate

C19H22N4O3 — CID 11772612

IUPACethyl 4-(3-hydroxy-4-methylanilino)-5-propylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylate
SMILESCCCc1c(C(=O)OCC)cn2ncnc(Nc3ccc(C)c(O)c3)c12
InChIInChI=1S/C19H22N4O3/c1-4-6-14-15(19(25)26-5-2)10-23-17(14)18(20-11-21-23)22-13-8-7-12(3)16(24)9-13/h7-11,24H,4-6H2,1-3H3,(H,20,21,22)
InChIKeyLPNBNAQAHDDXSW-UHFFFAOYSA-N
MW354.41 g/mol
LogP3.62
Rot. Bonds6

About ethyl 4-(3-hydroxy-4-methylanilino)-5-propylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylate

ethyl 4-(3-hydroxy-4-methylanilino)-5-propylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylate (PubChem CID 11772612) has the molecular formula C19H22N4O3 and a molecular weight of 354.41 g/mol. Its IUPAC name is ethyl 4-(3-hydroxy-4-methylanilino)-5-propylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylate.

Molecular Properties

Compound Nameethyl 4-(3-hydroxy-4-methylanilino)-5-propylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylate
PubChem CID11772612
Molecular FormulaC19H22N4O3
Molecular Weight354.41 g/mol
Exact Mass354.17
IUPAC Nameethyl 4-(3-hydroxy-4-methylanilino)-5-propylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylate
SMILESCCCc1c(C(=O)OCC)cn2ncnc(Nc3ccc(C)c(O)c3)c12
InChIInChI=1S/C19H22N4O3/c1-4-6-14-15(19(25)26-5-2)10-23-17(14)18(20-11-21-23)22-13-8-7-12(3)16(24)9-13/h7-11,24H,4-6H2,1-3H3,(H,20,21,22)
InChIKeyLPNBNAQAHDDXSW-UHFFFAOYSA-N
XLogP3.62
TPSA88.75 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(3-hydroxy-4-methylanilino)-5-propylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylate?
The IUPAC name of ethyl 4-(3-hydroxy-4-methylanilino)-5-propylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylate (CID 11772612) is ethyl 4-(3-hydroxy-4-methylanilino)-5-propylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylate.
What is the SMILES notation for ethyl 4-(3-hydroxy-4-methylanilino)-5-propylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylate?
The canonical SMILES for ethyl 4-(3-hydroxy-4-methylanilino)-5-propylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylate is CCCc1c(C(=O)OCC)cn2ncnc(Nc3ccc(C)c(O)c3)c12.
What is the InChIKey of ethyl 4-(3-hydroxy-4-methylanilino)-5-propylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylate?
The InChIKey is LPNBNAQAHDDXSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O3/c1-4-6-14-15(19(25)26-5-2)10-23-17(14)18(20-11-21-23)22-13-8-7-12(3)16(24)9-13/h7-11,24H,4-6H2,1-3H3,(H,20,21,22).
What are the key properties of ethyl 4-(3-hydroxy-4-methylanilino)-5-propylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylate?
ethyl 4-(3-hydroxy-4-methylanilino)-5-propylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylate has a molecular weight of 354.41 g/mol, XLogP of 3.62, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(3-hydroxy-4-methylanilino)-5-propylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylate is sourced from PubChem (CID 11772612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).