4-[(E)-3-fluoroprop-2-enyl]-2-(3-hydroxyphenyl)-N-methyl-N-[2-(1H-1,2,4-triazol-2-ium-2-yl)ethyl]-2,5-dihydropyrrole-1-carboxamide

C19H23FN5O2+ — CID 142843096

IUPAC4-[(E)-3-fluoroprop-2-enyl]-2-(3-hydroxyphenyl)-N-methyl-N-[2-(1H-1,2,4-triazol-2-ium-2-yl)ethyl]-2,5-dihydropyrrole-1-carboxamide
SMILESCN(CC[n+]1cnc[nH]1)C(=O)N1CC(C/C=C/F)=CC1c1cccc(O)c1
InChIInChI=1S/C19H22FN5O2/c1-23(8-9-24-14-21-13-22-24)19(27)25-12-15(4-3-7-20)10-18(25)16-5-2-6-17(26)11-16/h2-3,5-7,10-11,13-14,18,26H,4,8-9,12H2,1H3/p+1/b7-3+
InChIKeyLKTRZILHQCXCDE-XVNBXDOJSA-O
MW372.42 g/mol
LogP2.31
Rot. Bonds6

About 4-[(E)-3-fluoroprop-2-enyl]-2-(3-hydroxyphenyl)-N-methyl-N-[2-(1H-1,2,4-triazol-2-ium-2-yl)ethyl]-2,5-dihydropyrrole-1-carboxamide

4-[(E)-3-fluoroprop-2-enyl]-2-(3-hydroxyphenyl)-N-methyl-N-[2-(1H-1,2,4-triazol-2-ium-2-yl)ethyl]-2,5-dihydropyrrole-1-carboxamide (PubChem CID 142843096) has the molecular formula C19H23FN5O2+ and a molecular weight of 372.42 g/mol. Its IUPAC name is 4-[(E)-3-fluoroprop-2-enyl]-2-(3-hydroxyphenyl)-N-methyl-N-[2-(1H-1,2,4-triazol-2-ium-2-yl)ethyl]-2,5-dihydropyrrole-1-carboxamide.

Molecular Properties

Compound Name4-[(E)-3-fluoroprop-2-enyl]-2-(3-hydroxyphenyl)-N-methyl-N-[2-(1H-1,2,4-triazol-2-ium-2-yl)ethyl]-2,5-dihydropyrrole-1-carboxamide
PubChem CID142843096
Molecular FormulaC19H23FN5O2+
Molecular Weight372.42 g/mol
Exact Mass372.18
IUPAC Name4-[(E)-3-fluoroprop-2-enyl]-2-(3-hydroxyphenyl)-N-methyl-N-[2-(1H-1,2,4-triazol-2-ium-2-yl)ethyl]-2,5-dihydropyrrole-1-carboxamide
SMILESCN(CC[n+]1cnc[nH]1)C(=O)N1CC(C/C=C/F)=CC1c1cccc(O)c1
InChIInChI=1S/C19H22FN5O2/c1-23(8-9-24-14-21-13-22-24)19(27)25-12-15(4-3-7-20)10-18(25)16-5-2-6-17(26)11-16/h2-3,5-7,10-11,13-14,18,26H,4,8-9,12H2,1H3/p+1/b7-3+
InChIKeyLKTRZILHQCXCDE-XVNBXDOJSA-O
XLogP2.31
TPSA76.34 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.42
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-3-fluoroprop-2-enyl]-2-(3-hydroxyphenyl)-N-methyl-N-[2-(1H-1,2,4-triazol-2-ium-2-yl)ethyl]-2,5-dihydropyrrole-1-carboxamide?
The IUPAC name of 4-[(E)-3-fluoroprop-2-enyl]-2-(3-hydroxyphenyl)-N-methyl-N-[2-(1H-1,2,4-triazol-2-ium-2-yl)ethyl]-2,5-dihydropyrrole-1-carboxamide (CID 142843096) is 4-[(E)-3-fluoroprop-2-enyl]-2-(3-hydroxyphenyl)-N-methyl-N-[2-(1H-1,2,4-triazol-2-ium-2-yl)ethyl]-2,5-dihydropyrrole-1-carboxamide.
What is the SMILES notation for 4-[(E)-3-fluoroprop-2-enyl]-2-(3-hydroxyphenyl)-N-methyl-N-[2-(1H-1,2,4-triazol-2-ium-2-yl)ethyl]-2,5-dihydropyrrole-1-carboxamide?
The canonical SMILES for 4-[(E)-3-fluoroprop-2-enyl]-2-(3-hydroxyphenyl)-N-methyl-N-[2-(1H-1,2,4-triazol-2-ium-2-yl)ethyl]-2,5-dihydropyrrole-1-carboxamide is CN(CC[n+]1cnc[nH]1)C(=O)N1CC(C/C=C/F)=CC1c1cccc(O)c1.
What is the InChIKey of 4-[(E)-3-fluoroprop-2-enyl]-2-(3-hydroxyphenyl)-N-methyl-N-[2-(1H-1,2,4-triazol-2-ium-2-yl)ethyl]-2,5-dihydropyrrole-1-carboxamide?
The InChIKey is LKTRZILHQCXCDE-XVNBXDOJSA-O. The full InChI is InChI=1S/C19H22FN5O2/c1-23(8-9-24-14-21-13-22-24)19(27)25-12-15(4-3-7-20)10-18(25)16-5-2-6-17(26)11-16/h2-3,5-7,10-11,13-14,18,26H,4,8-9,12H2,1H3/p+1/b7-3+.
What are the key properties of 4-[(E)-3-fluoroprop-2-enyl]-2-(3-hydroxyphenyl)-N-methyl-N-[2-(1H-1,2,4-triazol-2-ium-2-yl)ethyl]-2,5-dihydropyrrole-1-carboxamide?
4-[(E)-3-fluoroprop-2-enyl]-2-(3-hydroxyphenyl)-N-methyl-N-[2-(1H-1,2,4-triazol-2-ium-2-yl)ethyl]-2,5-dihydropyrrole-1-carboxamide has a molecular weight of 372.42 g/mol, XLogP of 2.31, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-3-fluoroprop-2-enyl]-2-(3-hydroxyphenyl)-N-methyl-N-[2-(1H-1,2,4-triazol-2-ium-2-yl)ethyl]-2,5-dihydropyrrole-1-carboxamide is sourced from PubChem (CID 142843096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).