methyl 1-methyl-3-phenyl-4-pyridin-1-ium-1-yl-5-(trifluoromethyl)pyrrole-2-carboxylate

C19H16F3N2O2+ — CID 138965101

IUPACmethyl 1-methyl-3-phenyl-4-pyridin-1-ium-1-yl-5-(trifluoromethyl)pyrrole-2-carboxylate
SMILESCOC(=O)c1c(-c2ccccc2)c(-[n+]2ccccc2)c(C(F)(F)F)n1C
InChIInChI=1S/C19H16F3N2O2/c1-23-16(18(25)26-2)14(13-9-5-3-6-10-13)15(17(23)19(20,21)22)24-11-7-4-8-12-24/h3-12H,1-2H3/q+1
InChIKeyAGWJIILJKIMRMB-UHFFFAOYSA-N
MW361.34 g/mol
LogP3.77
Rot. Bonds3

About methyl 1-methyl-3-phenyl-4-pyridin-1-ium-1-yl-5-(trifluoromethyl)pyrrole-2-carboxylate

methyl 1-methyl-3-phenyl-4-pyridin-1-ium-1-yl-5-(trifluoromethyl)pyrrole-2-carboxylate (PubChem CID 138965101) has the molecular formula C19H16F3N2O2+ and a molecular weight of 361.34 g/mol. Its IUPAC name is methyl 1-methyl-3-phenyl-4-pyridin-1-ium-1-yl-5-(trifluoromethyl)pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-methyl-3-phenyl-4-pyridin-1-ium-1-yl-5-(trifluoromethyl)pyrrole-2-carboxylate
PubChem CID138965101
Molecular FormulaC19H16F3N2O2+
Molecular Weight361.34 g/mol
Exact Mass361.12
IUPAC Namemethyl 1-methyl-3-phenyl-4-pyridin-1-ium-1-yl-5-(trifluoromethyl)pyrrole-2-carboxylate
SMILESCOC(=O)c1c(-c2ccccc2)c(-[n+]2ccccc2)c(C(F)(F)F)n1C
InChIInChI=1S/C19H16F3N2O2/c1-23-16(18(25)26-2)14(13-9-5-3-6-10-13)15(17(23)19(20,21)22)24-11-7-4-8-12-24/h3-12H,1-2H3/q+1
InChIKeyAGWJIILJKIMRMB-UHFFFAOYSA-N
XLogP3.77
TPSA35.11 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.34
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

3-(4-Fluorophenyl)-1-methyl-4-(4-pyridinyl)-5-(1,2,3,6-tetrahydro-4-pyridinyl)-1H-pyrrole-2-carboxylic acid methyl ester
CID 44419781
Methyl 9-acetylpyrido[3,4-b]indole-3-carboxylate
CID 363114
1-[2-(4-Benzyl-piperidin-1-yl)-2-oxo-ethyl]-4-methyl-1,4-dihydro-pyrrolo[3,2-b]pyrrole-2-carboxylic acid ethyl ester
CID 651846
4-Methyl-1-(2-methyl-benzyl)-1,4-dihydro-pyrrolo[3,2-b]pyrrole-2-carboxylic acid ethyl ester
CID 652578
1-Ethyl-4-(4-fluoro-phenyl)-1,4-dihydro-pyrrolo[3,2-b]pyrrole-2-carboxylic acid methyl ester
CID 655953
Ethyl 1-methyl-4-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]pyrrolo[3,2-b]pyrrole-5-carboxylate
CID 1438801
1-(4-Cyano-benzyl)-4-(4-fluoro-phenyl)-1,4-dihydro-pyrrolo[3,2-b]pyrrole-2-carboxylic acid methyl ester
CID 1449809
Methyl 4-(3,3-dimethyl-2-oxobutyl)-1-(4-fluorophenyl)pyrrolo[3,2-b]pyrrole-5-carboxylate
CID 1449828
4-Methyl-1-(2-methyl-benzyl)-1,4-dihydro-pyrrolo[3,2-b]pyrrole-2-carboxylic acid isopropyl ester
CID 1450722
4-Methyl-1-(3-methyl-benzyl)-1,4-dihydro-pyrrolo[3,2-b]pyrrole-2-carboxylic acid isopropyl ester
CID 1450724
4-Methyl-1-{2-oxo-2-[4-(3-trifluoromethyl-phenyl)-piperazin-1-yl]-ethyl}-1,4-dihydro-pyrrolo[3,2-b]pyrrole-2-carboxylic acid ethyl ester
CID 1451207
4-Methyl-1-[2-(3-methyl-piperidin-1-yl)-2-oxo-ethyl]-1,4-dihydro-pyrrolo[3,2-b]pyrrole-2-carboxylic acid ethyl ester
CID 3229404

Frequently Asked Questions

What is the IUPAC name of methyl 1-methyl-3-phenyl-4-pyridin-1-ium-1-yl-5-(trifluoromethyl)pyrrole-2-carboxylate?
The IUPAC name of methyl 1-methyl-3-phenyl-4-pyridin-1-ium-1-yl-5-(trifluoromethyl)pyrrole-2-carboxylate (CID 138965101) is methyl 1-methyl-3-phenyl-4-pyridin-1-ium-1-yl-5-(trifluoromethyl)pyrrole-2-carboxylate.
What is the SMILES notation for methyl 1-methyl-3-phenyl-4-pyridin-1-ium-1-yl-5-(trifluoromethyl)pyrrole-2-carboxylate?
The canonical SMILES for methyl 1-methyl-3-phenyl-4-pyridin-1-ium-1-yl-5-(trifluoromethyl)pyrrole-2-carboxylate is COC(=O)c1c(-c2ccccc2)c(-[n+]2ccccc2)c(C(F)(F)F)n1C.
What is the InChIKey of methyl 1-methyl-3-phenyl-4-pyridin-1-ium-1-yl-5-(trifluoromethyl)pyrrole-2-carboxylate?
The InChIKey is AGWJIILJKIMRMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F3N2O2/c1-23-16(18(25)26-2)14(13-9-5-3-6-10-13)15(17(23)19(20,21)22)24-11-7-4-8-12-24/h3-12H,1-2H3/q+1.
What are the key properties of methyl 1-methyl-3-phenyl-4-pyridin-1-ium-1-yl-5-(trifluoromethyl)pyrrole-2-carboxylate?
methyl 1-methyl-3-phenyl-4-pyridin-1-ium-1-yl-5-(trifluoromethyl)pyrrole-2-carboxylate has a molecular weight of 361.34 g/mol, XLogP of 3.77, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-methyl-3-phenyl-4-pyridin-1-ium-1-yl-5-(trifluoromethyl)pyrrole-2-carboxylate is sourced from PubChem (CID 138965101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).