methyl 1-(2-hydroxyethyl)-4-[2-hydroxy-4-nitro-5-(trifluoromethyl)anilino]-5-oxo-2H-pyrrole-3-carboxylate

C15H14F3N3O7 — CID 168562320

IUPACmethyl 1-(2-hydroxyethyl)-4-[2-hydroxy-4-nitro-5-(trifluoromethyl)anilino]-5-oxo-2H-pyrrole-3-carboxylate
SMILESCOC(=O)C1=C(Nc2cc(C(F)(F)F)c([N+](=O)[O-])cc2O)C(=O)N(CCO)C1
InChIInChI=1S/C15H14F3N3O7/c1-28-14(25)7-6-20(2-3-22)13(24)12(7)19-9-4-8(15(16,17)18)10(21(26)27)5-11(9)23/h4-5,19,22-23H,2-3,6H2,1H3
InChIKeyNCJROSHJAXLTTC-UHFFFAOYSA-N
MW405.29 g/mol
LogP0.99
Rot. Bonds6

About methyl 1-(2-hydroxyethyl)-4-[2-hydroxy-4-nitro-5-(trifluoromethyl)anilino]-5-oxo-2H-pyrrole-3-carboxylate

methyl 1-(2-hydroxyethyl)-4-[2-hydroxy-4-nitro-5-(trifluoromethyl)anilino]-5-oxo-2H-pyrrole-3-carboxylate (PubChem CID 168562320) has the molecular formula C15H14F3N3O7 and a molecular weight of 405.29 g/mol. Its IUPAC name is methyl 1-(2-hydroxyethyl)-4-[2-hydroxy-4-nitro-5-(trifluoromethyl)anilino]-5-oxo-2H-pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-(2-hydroxyethyl)-4-[2-hydroxy-4-nitro-5-(trifluoromethyl)anilino]-5-oxo-2H-pyrrole-3-carboxylate
PubChem CID168562320
Molecular FormulaC15H14F3N3O7
Molecular Weight405.29 g/mol
Exact Mass405.08
IUPAC Namemethyl 1-(2-hydroxyethyl)-4-[2-hydroxy-4-nitro-5-(trifluoromethyl)anilino]-5-oxo-2H-pyrrole-3-carboxylate
SMILESCOC(=O)C1=C(Nc2cc(C(F)(F)F)c([N+](=O)[O-])cc2O)C(=O)N(CCO)C1
InChIInChI=1S/C15H14F3N3O7/c1-28-14(25)7-6-20(2-3-22)13(24)12(7)19-9-4-8(15(16,17)18)10(21(26)27)5-11(9)23/h4-5,19,22-23H,2-3,6H2,1H3
InChIKeyNCJROSHJAXLTTC-UHFFFAOYSA-N
XLogP0.99
TPSA142.24 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.29
LogP ≤ 50.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 4-[2,6-dinitro-4-(trifluoromethyl)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168562088
methyl 4-(4-fluoro-2-nitroanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168560917
methyl 4-(5-fluoro-2-methyl-4-nitroanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168561590
4-[[1-(2-hydroxyethyl)-3-methoxycarbonyl-5-oxo-2H-pyrrol-4-yl]amino]-3-nitrobenzenesulfonic acid
CID 168561653
methyl 4-[3-bromo-6-nitro-2-(trifluoromethyl)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168565160
methyl 4-(5-tert-butyl-2-hydroxyanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168561952
methyl 1-(2-hydroxyethyl)-4-[(7-nitro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)amino]-5-oxo-2H-pyrrole-3-carboxylate
CID 168563617
methyl 4-[2-chloro-5-methoxy-3-(trifluoromethyl)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168561790
methyl 1-(2-hydroxyethyl)-4-[2-(methylamino)-4-nitroanilino]-5-oxo-2H-pyrrole-3-carboxylate
CID 168562941
methyl 4-[3-bromo-2-methyl-5-(trifluoromethyl)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168564141
methyl 4-(3-chloro-2,4-difluoro-6-nitroanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168565326
methyl 1-(2-hydroxyethyl)-4-(4-nitroanilino)-5-oxo-2H-pyrrole-3-carboxylate
CID 168560937

Frequently Asked Questions

What is the IUPAC name of methyl 1-(2-hydroxyethyl)-4-[2-hydroxy-4-nitro-5-(trifluoromethyl)anilino]-5-oxo-2H-pyrrole-3-carboxylate?
The IUPAC name of methyl 1-(2-hydroxyethyl)-4-[2-hydroxy-4-nitro-5-(trifluoromethyl)anilino]-5-oxo-2H-pyrrole-3-carboxylate (CID 168562320) is methyl 1-(2-hydroxyethyl)-4-[2-hydroxy-4-nitro-5-(trifluoromethyl)anilino]-5-oxo-2H-pyrrole-3-carboxylate.
What is the SMILES notation for methyl 1-(2-hydroxyethyl)-4-[2-hydroxy-4-nitro-5-(trifluoromethyl)anilino]-5-oxo-2H-pyrrole-3-carboxylate?
The canonical SMILES for methyl 1-(2-hydroxyethyl)-4-[2-hydroxy-4-nitro-5-(trifluoromethyl)anilino]-5-oxo-2H-pyrrole-3-carboxylate is COC(=O)C1=C(Nc2cc(C(F)(F)F)c([N+](=O)[O-])cc2O)C(=O)N(CCO)C1.
What is the InChIKey of methyl 1-(2-hydroxyethyl)-4-[2-hydroxy-4-nitro-5-(trifluoromethyl)anilino]-5-oxo-2H-pyrrole-3-carboxylate?
The InChIKey is NCJROSHJAXLTTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F3N3O7/c1-28-14(25)7-6-20(2-3-22)13(24)12(7)19-9-4-8(15(16,17)18)10(21(26)27)5-11(9)23/h4-5,19,22-23H,2-3,6H2,1H3.
What are the key properties of methyl 1-(2-hydroxyethyl)-4-[2-hydroxy-4-nitro-5-(trifluoromethyl)anilino]-5-oxo-2H-pyrrole-3-carboxylate?
methyl 1-(2-hydroxyethyl)-4-[2-hydroxy-4-nitro-5-(trifluoromethyl)anilino]-5-oxo-2H-pyrrole-3-carboxylate has a molecular weight of 405.29 g/mol, XLogP of 0.99, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(2-hydroxyethyl)-4-[2-hydroxy-4-nitro-5-(trifluoromethyl)anilino]-5-oxo-2H-pyrrole-3-carboxylate is sourced from PubChem (CID 168562320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).