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

C17H16F3N5O4 — CID 168562606

IUPACmethyl 1-(2-hydroxyethyl)-5-oxo-4-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)anilino]-2H-pyrrole-3-carboxylate
SMILESCOC(=O)C1=C(Nc2cc(C(F)(F)F)ccc2-n2cncn2)C(=O)N(CCO)C1
InChIInChI=1S/C17H16F3N5O4/c1-29-16(28)11-7-24(4-5-26)15(27)14(11)23-12-6-10(17(18,19)20)2-3-13(12)25-9-21-8-22-25/h2-3,6,8-9,23,26H,4-5,7H2,1H3
InChIKeyKMYUUCFVGRTIQO-UHFFFAOYSA-N
MW411.34 g/mol
LogP0.96
Rot. Bonds6

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

methyl 1-(2-hydroxyethyl)-5-oxo-4-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)anilino]-2H-pyrrole-3-carboxylate (PubChem CID 168562606) has the molecular formula C17H16F3N5O4 and a molecular weight of 411.34 g/mol. Its IUPAC name is methyl 1-(2-hydroxyethyl)-5-oxo-4-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)anilino]-2H-pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-(2-hydroxyethyl)-5-oxo-4-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)anilino]-2H-pyrrole-3-carboxylate
PubChem CID168562606
Molecular FormulaC17H16F3N5O4
Molecular Weight411.34 g/mol
Exact Mass411.12
IUPAC Namemethyl 1-(2-hydroxyethyl)-5-oxo-4-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)anilino]-2H-pyrrole-3-carboxylate
SMILESCOC(=O)C1=C(Nc2cc(C(F)(F)F)ccc2-n2cncn2)C(=O)N(CCO)C1
InChIInChI=1S/C17H16F3N5O4/c1-29-16(28)11-7-24(4-5-26)15(27)14(11)23-12-6-10(17(18,19)20)2-3-13(12)25-9-21-8-22-25/h2-3,6,8-9,23,26H,4-5,7H2,1H3
InChIKeyKMYUUCFVGRTIQO-UHFFFAOYSA-N
XLogP0.96
TPSA109.58 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.34
LogP ≤ 50.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze methyl 1-(2-hydroxyethyl)-5-oxo-4-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)anilino]-2H-pyrrole-3-carboxylate with MolForge

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Related Compounds

methyl 1-(2-hydroxyethyl)-5-oxo-4-[2-(2,2,2-trifluoroethoxy)-5-(trifluoromethyl)anilino]-2H-pyrrole-3-carboxylate
CID 168562473
methyl 1-(2-hydroxyethyl)-4-[2-(2-methoxyphenoxy)-5-(trifluoromethyl)anilino]-5-oxo-2H-pyrrole-3-carboxylate
CID 168561287
methyl 1-(2-hydroxyethyl)-4-[2-naphthalen-2-yloxy-5-(trifluoromethyl)anilino]-5-oxo-2H-pyrrole-3-carboxylate
CID 168562315
methyl 1-(2-hydroxyethyl)-4-[5-methyl-2-(tetrazol-1-yl)anilino]-5-oxo-2H-pyrrole-3-carboxylate
CID 168564302
methyl 4-(5-tert-butyl-2-hydroxyanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168561952
methyl 4-[3-bromo-2-methyl-5-(trifluoromethyl)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168564141
methyl 4-[2-bromo-5-(trifluoromethoxy)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168565378
methyl 4-(5-fluoro-2-methylanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168560918
methyl 1-(2-hydroxyethyl)-5-oxo-4-[2-(1,1,2,2-tetrafluoroethoxy)anilino]-2H-pyrrole-3-carboxylate
CID 168564139
methyl 1-(2-hydroxyethyl)-5-oxo-4-(4-trimethoxysilylanilino)-2H-pyrrole-3-carboxylate
CID 168563078
methyl 4-[2,6-dinitro-4-(trifluoromethyl)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168562088
methyl 4-(4-fluoro-2-methoxyanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168565157

Frequently Asked Questions

What is the IUPAC name of methyl 1-(2-hydroxyethyl)-5-oxo-4-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)anilino]-2H-pyrrole-3-carboxylate?
The IUPAC name of methyl 1-(2-hydroxyethyl)-5-oxo-4-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)anilino]-2H-pyrrole-3-carboxylate (CID 168562606) is methyl 1-(2-hydroxyethyl)-5-oxo-4-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)anilino]-2H-pyrrole-3-carboxylate.
What is the SMILES notation for methyl 1-(2-hydroxyethyl)-5-oxo-4-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)anilino]-2H-pyrrole-3-carboxylate?
The canonical SMILES for methyl 1-(2-hydroxyethyl)-5-oxo-4-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)anilino]-2H-pyrrole-3-carboxylate is COC(=O)C1=C(Nc2cc(C(F)(F)F)ccc2-n2cncn2)C(=O)N(CCO)C1.
What is the InChIKey of methyl 1-(2-hydroxyethyl)-5-oxo-4-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)anilino]-2H-pyrrole-3-carboxylate?
The InChIKey is KMYUUCFVGRTIQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F3N5O4/c1-29-16(28)11-7-24(4-5-26)15(27)14(11)23-12-6-10(17(18,19)20)2-3-13(12)25-9-21-8-22-25/h2-3,6,8-9,23,26H,4-5,7H2,1H3.
What are the key properties of methyl 1-(2-hydroxyethyl)-5-oxo-4-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)anilino]-2H-pyrrole-3-carboxylate?
methyl 1-(2-hydroxyethyl)-5-oxo-4-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)anilino]-2H-pyrrole-3-carboxylate has a molecular weight of 411.34 g/mol, XLogP of 0.96, 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-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)anilino]-2H-pyrrole-3-carboxylate is sourced from PubChem (CID 168562606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).