methyl 4-[3-(4-ethyltriazol-1-yl)-4-methylanilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate

C19H23N5O4 — CID 168564776

IUPACmethyl 4-[3-(4-ethyltriazol-1-yl)-4-methylanilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
SMILESCCc1cn(-c2cc(NC3=C(C(=O)OC)CN(CCO)C3=O)ccc2C)nn1
InChIInChI=1S/C19H23N5O4/c1-4-13-10-24(22-21-13)16-9-14(6-5-12(16)2)20-17-15(19(27)28-3)11-23(7-8-25)18(17)26/h5-6,9-10,20,25H,4,7-8,11H2,1-3H3
InChIKeyVUFYMJAQVJACLT-UHFFFAOYSA-N
MW385.42 g/mol
LogP0.81
Rot. Bonds7

About methyl 4-[3-(4-ethyltriazol-1-yl)-4-methylanilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate

methyl 4-[3-(4-ethyltriazol-1-yl)-4-methylanilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate (PubChem CID 168564776) has the molecular formula C19H23N5O4 and a molecular weight of 385.42 g/mol. Its IUPAC name is methyl 4-[3-(4-ethyltriazol-1-yl)-4-methylanilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-[3-(4-ethyltriazol-1-yl)-4-methylanilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
PubChem CID168564776
Molecular FormulaC19H23N5O4
Molecular Weight385.42 g/mol
Exact Mass385.18
IUPAC Namemethyl 4-[3-(4-ethyltriazol-1-yl)-4-methylanilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
SMILESCCc1cn(-c2cc(NC3=C(C(=O)OC)CN(CCO)C3=O)ccc2C)nn1
InChIInChI=1S/C19H23N5O4/c1-4-13-10-24(22-21-13)16-9-14(6-5-12(16)2)20-17-15(19(27)28-3)11-23(7-8-25)18(17)26/h5-6,9-10,20,25H,4,7-8,11H2,1-3H3
InChIKeyVUFYMJAQVJACLT-UHFFFAOYSA-N
XLogP0.81
TPSA109.58 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.42
LogP ≤ 50.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze methyl 4-[3-(4-ethyltriazol-1-yl)-4-methylanilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-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 methyl 4-[3-(4-ethyltriazol-1-yl)-4-methylanilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate?
The IUPAC name of methyl 4-[3-(4-ethyltriazol-1-yl)-4-methylanilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate (CID 168564776) is methyl 4-[3-(4-ethyltriazol-1-yl)-4-methylanilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate.
What is the SMILES notation for methyl 4-[3-(4-ethyltriazol-1-yl)-4-methylanilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate?
The canonical SMILES for methyl 4-[3-(4-ethyltriazol-1-yl)-4-methylanilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate is CCc1cn(-c2cc(NC3=C(C(=O)OC)CN(CCO)C3=O)ccc2C)nn1.
What is the InChIKey of methyl 4-[3-(4-ethyltriazol-1-yl)-4-methylanilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate?
The InChIKey is VUFYMJAQVJACLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N5O4/c1-4-13-10-24(22-21-13)16-9-14(6-5-12(16)2)20-17-15(19(27)28-3)11-23(7-8-25)18(17)26/h5-6,9-10,20,25H,4,7-8,11H2,1-3H3.
What are the key properties of methyl 4-[3-(4-ethyltriazol-1-yl)-4-methylanilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate?
methyl 4-[3-(4-ethyltriazol-1-yl)-4-methylanilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate has a molecular weight of 385.42 g/mol, XLogP of 0.81, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-(4-ethyltriazol-1-yl)-4-methylanilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate is sourced from PubChem (CID 168564776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).