methyl 4-[[2-(4-ethylphenyl)benzotriazol-5-yl]amino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate

C22H23N5O4 — CID 168563503

IUPACmethyl 4-[[2-(4-ethylphenyl)benzotriazol-5-yl]amino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
SMILESCCc1ccc(-n2nc3ccc(NC4=C(C(=O)OC)CN(CCO)C4=O)cc3n2)cc1
InChIInChI=1S/C22H23N5O4/c1-3-14-4-7-16(8-5-14)27-24-18-9-6-15(12-19(18)25-27)23-20-17(22(30)31-2)13-26(10-11-28)21(20)29/h4-9,12,23,28H,3,10-11,13H2,1-2H3
InChIKeyZOFFYGNLSYOKRJ-UHFFFAOYSA-N
MW421.46 g/mol
LogP1.66
Rot. Bonds7

About methyl 4-[[2-(4-ethylphenyl)benzotriazol-5-yl]amino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate

methyl 4-[[2-(4-ethylphenyl)benzotriazol-5-yl]amino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate (PubChem CID 168563503) has the molecular formula C22H23N5O4 and a molecular weight of 421.46 g/mol. Its IUPAC name is methyl 4-[[2-(4-ethylphenyl)benzotriazol-5-yl]amino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-[[2-(4-ethylphenyl)benzotriazol-5-yl]amino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
PubChem CID168563503
Molecular FormulaC22H23N5O4
Molecular Weight421.46 g/mol
Exact Mass421.18
IUPAC Namemethyl 4-[[2-(4-ethylphenyl)benzotriazol-5-yl]amino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
SMILESCCc1ccc(-n2nc3ccc(NC4=C(C(=O)OC)CN(CCO)C4=O)cc3n2)cc1
InChIInChI=1S/C22H23N5O4/c1-3-14-4-7-16(8-5-14)27-24-18-9-6-15(12-19(18)25-27)23-20-17(22(30)31-2)13-26(10-11-28)21(20)29/h4-9,12,23,28H,3,10-11,13H2,1-2H3
InChIKeyZOFFYGNLSYOKRJ-UHFFFAOYSA-N
XLogP1.66
TPSA109.58 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.46
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze methyl 4-[[2-(4-ethylphenyl)benzotriazol-5-yl]amino]-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

Related Compounds

methyl 1-(2-hydroxyethyl)-5-oxo-4-[(2-phenylbenzotriazol-5-yl)amino]-2H-pyrrole-3-carboxylate
CID 168561771
methyl 4-(3H-benzimidazol-5-ylamino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168562430
methyl 4-(3,4-dimethoxyanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168560924
methyl 4-[4-(1,2-dimethyl-3,5-dioxo-1,2,4-triazolidin-4-yl)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168564426
methyl 1-(2-hydroxyethyl)-4-[4-(2-methoxy-2-oxoethyl)anilino]-5-oxo-2H-pyrrole-3-carboxylate
CID 168564610
methyl 4-(3,4-dibromoanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168563561
methyl 4-[[3-(benzotriazol-2-yl)-1-ethyl-2-oxoquinolin-7-yl]amino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168563223
2-(carboxymethyl)-5-[[1-(2-hydroxyethyl)-3-methoxycarbonyl-5-oxo-2H-pyrrol-4-yl]amino]benzoic acid
CID 168562371
methyl 1-(2-hydroxyethyl)-5-oxo-4-[4-(triazol-1-yl)anilino]-2H-pyrrole-3-carboxylate
CID 168561876
methyl 1-(2-hydroxyethyl)-5-oxo-4-(6,7,8,9-tetrahydrodibenzofuran-2-ylamino)-2H-pyrrole-3-carboxylate
CID 168565424
methyl 4-(4-fluoro-3-methylanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168560909
methyl 1-(2-hydroxyethyl)-4-[3-(2-methyltetrazol-5-yl)anilino]-5-oxo-2H-pyrrole-3-carboxylate
CID 168561043

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-(4-ethylphenyl)benzotriazol-5-yl]amino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate?
The IUPAC name of methyl 4-[[2-(4-ethylphenyl)benzotriazol-5-yl]amino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate (CID 168563503) is methyl 4-[[2-(4-ethylphenyl)benzotriazol-5-yl]amino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate.
What is the SMILES notation for methyl 4-[[2-(4-ethylphenyl)benzotriazol-5-yl]amino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate?
The canonical SMILES for methyl 4-[[2-(4-ethylphenyl)benzotriazol-5-yl]amino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate is CCc1ccc(-n2nc3ccc(NC4=C(C(=O)OC)CN(CCO)C4=O)cc3n2)cc1.
What is the InChIKey of methyl 4-[[2-(4-ethylphenyl)benzotriazol-5-yl]amino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate?
The InChIKey is ZOFFYGNLSYOKRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O4/c1-3-14-4-7-16(8-5-14)27-24-18-9-6-15(12-19(18)25-27)23-20-17(22(30)31-2)13-26(10-11-28)21(20)29/h4-9,12,23,28H,3,10-11,13H2,1-2H3.
What are the key properties of methyl 4-[[2-(4-ethylphenyl)benzotriazol-5-yl]amino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate?
methyl 4-[[2-(4-ethylphenyl)benzotriazol-5-yl]amino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate has a molecular weight of 421.46 g/mol, XLogP of 1.66, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-(4-ethylphenyl)benzotriazol-5-yl]amino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate is sourced from PubChem (CID 168563503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).