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

C16H17N5O4 — CID 168561876

IUPACmethyl 1-(2-hydroxyethyl)-5-oxo-4-[4-(triazol-1-yl)anilino]-2H-pyrrole-3-carboxylate
SMILESCOC(=O)C1=C(Nc2ccc(-n3ccnn3)cc2)C(=O)N(CCO)C1
InChIInChI=1S/C16H17N5O4/c1-25-16(24)13-10-20(8-9-22)15(23)14(13)18-11-2-4-12(5-3-11)21-7-6-17-19-21/h2-7,18,22H,8-10H2,1H3
InChIKeyGYVJCOWQFRPJTQ-UHFFFAOYSA-N
MW343.34 g/mol
LogP-0.06
Rot. Bonds6

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

methyl 1-(2-hydroxyethyl)-5-oxo-4-[4-(triazol-1-yl)anilino]-2H-pyrrole-3-carboxylate (PubChem CID 168561876) has the molecular formula C16H17N5O4 and a molecular weight of 343.34 g/mol. Its IUPAC name is methyl 1-(2-hydroxyethyl)-5-oxo-4-[4-(triazol-1-yl)anilino]-2H-pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-(2-hydroxyethyl)-5-oxo-4-[4-(triazol-1-yl)anilino]-2H-pyrrole-3-carboxylate
PubChem CID168561876
Molecular FormulaC16H17N5O4
Molecular Weight343.34 g/mol
Exact Mass343.13
IUPAC Namemethyl 1-(2-hydroxyethyl)-5-oxo-4-[4-(triazol-1-yl)anilino]-2H-pyrrole-3-carboxylate
SMILESCOC(=O)C1=C(Nc2ccc(-n3ccnn3)cc2)C(=O)N(CCO)C1
InChIInChI=1S/C16H17N5O4/c1-25-16(24)13-10-20(8-9-22)15(23)14(13)18-11-2-4-12(5-3-11)21-7-6-17-19-21/h2-7,18,22H,8-10H2,1H3
InChIKeyGYVJCOWQFRPJTQ-UHFFFAOYSA-N
XLogP-0.06
TPSA109.58 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.34
LogP ≤ 5-0.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze methyl 1-(2-hydroxyethyl)-5-oxo-4-[4-(triazol-1-yl)anilino]-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 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)-5-oxo-4-(4-trimethoxysilylanilino)-2H-pyrrole-3-carboxylate
CID 168563078
methyl 1-(2-hydroxyethyl)-4-[4-(2-methylpropanoylamino)anilino]-5-oxo-2H-pyrrole-3-carboxylate
CID 168563813
methyl 4-(4-carbamoylanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168561740
methyl 4-[4-(difluoromethyl)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168561734
methyl 1-(2-hydroxyethyl)-4-[4-(2-methoxy-2-oxoethyl)anilino]-5-oxo-2H-pyrrole-3-carboxylate
CID 168564610
methyl 1-(2-hydroxyethyl)-4-(4-nitroanilino)-5-oxo-2H-pyrrole-3-carboxylate
CID 168560937
ethyl 1-[4-[[1-(2-hydroxyethyl)-3-methoxycarbonyl-5-oxo-2H-pyrrol-4-yl]amino]phenyl]-5-methylpyrazole-4-carboxylate
CID 168564663
methyl 4-[4-(acetylsulfamoyl)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168561648
methyl 4-[4-[3-(1-ethyl-5-methylpyrazol-4-yl)pyrazol-1-yl]anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168562837
methyl 4-[4-(benzylamino)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168565802
methyl 1-(2-hydroxyethyl)-5-oxo-4-(4-tritylanilino)-2H-pyrrole-3-carboxylate
CID 168561735

Frequently Asked Questions

What is the IUPAC name of methyl 1-(2-hydroxyethyl)-5-oxo-4-[4-(triazol-1-yl)anilino]-2H-pyrrole-3-carboxylate?
The IUPAC name of methyl 1-(2-hydroxyethyl)-5-oxo-4-[4-(triazol-1-yl)anilino]-2H-pyrrole-3-carboxylate (CID 168561876) is methyl 1-(2-hydroxyethyl)-5-oxo-4-[4-(triazol-1-yl)anilino]-2H-pyrrole-3-carboxylate.
What is the SMILES notation for methyl 1-(2-hydroxyethyl)-5-oxo-4-[4-(triazol-1-yl)anilino]-2H-pyrrole-3-carboxylate?
The canonical SMILES for methyl 1-(2-hydroxyethyl)-5-oxo-4-[4-(triazol-1-yl)anilino]-2H-pyrrole-3-carboxylate is COC(=O)C1=C(Nc2ccc(-n3ccnn3)cc2)C(=O)N(CCO)C1.
What is the InChIKey of methyl 1-(2-hydroxyethyl)-5-oxo-4-[4-(triazol-1-yl)anilino]-2H-pyrrole-3-carboxylate?
The InChIKey is GYVJCOWQFRPJTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N5O4/c1-25-16(24)13-10-20(8-9-22)15(23)14(13)18-11-2-4-12(5-3-11)21-7-6-17-19-21/h2-7,18,22H,8-10H2,1H3.
What are the key properties of methyl 1-(2-hydroxyethyl)-5-oxo-4-[4-(triazol-1-yl)anilino]-2H-pyrrole-3-carboxylate?
methyl 1-(2-hydroxyethyl)-5-oxo-4-[4-(triazol-1-yl)anilino]-2H-pyrrole-3-carboxylate has a molecular weight of 343.34 g/mol, XLogP of -0.06, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(2-hydroxyethyl)-5-oxo-4-[4-(triazol-1-yl)anilino]-2H-pyrrole-3-carboxylate is sourced from PubChem (CID 168561876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).