3-[[4-[2-fluoro-4-(4-hydroxyphenyl)phenyl]-5-oxo-1H-1,2,4-triazol-3-yl]methyl]pyrrolidine-1-carboxylic acid

C20H19FN4O4 — CID 71148233

IUPAC3-[[4-[2-fluoro-4-(4-hydroxyphenyl)phenyl]-5-oxo-1H-1,2,4-triazol-3-yl]methyl]pyrrolidine-1-carboxylic acid
SMILESO=C(O)N1CCC(Cc2n[nH]c(=O)n2-c2ccc(-c3ccc(O)cc3)cc2F)C1
InChIInChI=1S/C20H19FN4O4/c21-16-10-14(13-1-4-15(26)5-2-13)3-6-17(16)25-18(22-23-19(25)27)9-12-7-8-24(11-12)20(28)29/h1-6,10,12,26H,7-9,11H2,(H,23,27)(H,28,29)
InChIKeyFFCGBFMHWHSNPK-UHFFFAOYSA-N
MW398.39 g/mol
LogP2.61
Rot. Bonds4

About 3-[[4-[2-fluoro-4-(4-hydroxyphenyl)phenyl]-5-oxo-1H-1,2,4-triazol-3-yl]methyl]pyrrolidine-1-carboxylic acid

3-[[4-[2-fluoro-4-(4-hydroxyphenyl)phenyl]-5-oxo-1H-1,2,4-triazol-3-yl]methyl]pyrrolidine-1-carboxylic acid (PubChem CID 71148233) has the molecular formula C20H19FN4O4 and a molecular weight of 398.39 g/mol. Its IUPAC name is 3-[[4-[2-fluoro-4-(4-hydroxyphenyl)phenyl]-5-oxo-1H-1,2,4-triazol-3-yl]methyl]pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name3-[[4-[2-fluoro-4-(4-hydroxyphenyl)phenyl]-5-oxo-1H-1,2,4-triazol-3-yl]methyl]pyrrolidine-1-carboxylic acid
PubChem CID71148233
Molecular FormulaC20H19FN4O4
Molecular Weight398.39 g/mol
Exact Mass398.14
IUPAC Name3-[[4-[2-fluoro-4-(4-hydroxyphenyl)phenyl]-5-oxo-1H-1,2,4-triazol-3-yl]methyl]pyrrolidine-1-carboxylic acid
SMILESO=C(O)N1CCC(Cc2n[nH]c(=O)n2-c2ccc(-c3ccc(O)cc3)cc2F)C1
InChIInChI=1S/C20H19FN4O4/c21-16-10-14(13-1-4-15(26)5-2-13)3-6-17(16)25-18(22-23-19(25)27)9-12-7-8-24(11-12)20(28)29/h1-6,10,12,26H,7-9,11H2,(H,23,27)(H,28,29)
InChIKeyFFCGBFMHWHSNPK-UHFFFAOYSA-N
XLogP2.61
TPSA111.45 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.39
LogP ≤ 52.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

3-[[(3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-4-[2-fluoro-4-(4-methoxyphenyl)phenyl]-1H-1,2,4-triazol-5-one
CID 67376166
4-(5-fluoro-2-methylphenyl)-5-(4-hydroxybenzyl)-2,4-dihydro-3H-1,2,4-triazol-3-one
CID 56722264
5-[2-(4-Hydroxyphenyl)ethyl]-4-propyl-2-(4-trifluoromethylphenyl)-2,4-dihydro-[1,2,4]triazol-3-one
CID 59016033
5-{[(3S)-1-(2,2-dimethylpropanoyl)-3-pyrrolidinyl]methyl}-4-[3-fluoro-4'-(methyloxy)-4-biphenylyl]-2,4-dihydro-3H-1,2,4-triazol-3-one
CID 67354839
3-[[1-(2,2-dimethylpropanoyl)pyrrolidin-3-yl]methyl]-4-[2-fluoro-4-(4-methoxyphenyl)phenyl]-1H-1,2,4-triazol-5-one
CID 67354841
3-[[(3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-4-[2-fluoro-4-(2-fluoro-4-methoxyphenyl)phenyl]-1H-1,2,4-triazol-5-one
CID 67355196
3-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-4-[2-fluoro-4-(2-fluoro-4-methoxyphenyl)phenyl]-1H-1,2,4-triazol-5-one
CID 67355199
3-[[(3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-4-[2-fluoro-4-(3-hydroxyphenyl)phenyl]-1H-1,2,4-triazol-5-one
CID 67375670
tert-butyl (3S)-3-[[4-[2-fluoro-4-(4-hydroxyphenyl)phenyl]-5-oxo-1H-1,2,4-triazol-3-yl]methyl]pyrrolidine-1-carboxylate
CID 67376359
(3S)-2-tert-butyl-3-[[4-[2-fluoro-4-(4-hydroxyphenyl)phenyl]-5-oxo-1H-1,2,4-triazol-3-yl]methyl]pyrrolidine-1-carboxylic acid
CID 67376361
4-[2-fluoro-4-(4-methoxyphenyl)phenyl]-3-[[(3S)-1-(1-methylcyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-1H-1,2,4-triazol-5-one
CID 67376375
1,1-dimethylethyl (3S)-3-({4-[3-fluoro-4'-(methyloxy)-4-biphenylyl]-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl}methyl)-1-pyrrolidinecarboxylate
CID 67376377

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[2-fluoro-4-(4-hydroxyphenyl)phenyl]-5-oxo-1H-1,2,4-triazol-3-yl]methyl]pyrrolidine-1-carboxylic acid?
The IUPAC name of 3-[[4-[2-fluoro-4-(4-hydroxyphenyl)phenyl]-5-oxo-1H-1,2,4-triazol-3-yl]methyl]pyrrolidine-1-carboxylic acid (CID 71148233) is 3-[[4-[2-fluoro-4-(4-hydroxyphenyl)phenyl]-5-oxo-1H-1,2,4-triazol-3-yl]methyl]pyrrolidine-1-carboxylic acid.
What is the SMILES notation for 3-[[4-[2-fluoro-4-(4-hydroxyphenyl)phenyl]-5-oxo-1H-1,2,4-triazol-3-yl]methyl]pyrrolidine-1-carboxylic acid?
The canonical SMILES for 3-[[4-[2-fluoro-4-(4-hydroxyphenyl)phenyl]-5-oxo-1H-1,2,4-triazol-3-yl]methyl]pyrrolidine-1-carboxylic acid is O=C(O)N1CCC(Cc2n[nH]c(=O)n2-c2ccc(-c3ccc(O)cc3)cc2F)C1.
What is the InChIKey of 3-[[4-[2-fluoro-4-(4-hydroxyphenyl)phenyl]-5-oxo-1H-1,2,4-triazol-3-yl]methyl]pyrrolidine-1-carboxylic acid?
The InChIKey is FFCGBFMHWHSNPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN4O4/c21-16-10-14(13-1-4-15(26)5-2-13)3-6-17(16)25-18(22-23-19(25)27)9-12-7-8-24(11-12)20(28)29/h1-6,10,12,26H,7-9,11H2,(H,23,27)(H,28,29).
What are the key properties of 3-[[4-[2-fluoro-4-(4-hydroxyphenyl)phenyl]-5-oxo-1H-1,2,4-triazol-3-yl]methyl]pyrrolidine-1-carboxylic acid?
3-[[4-[2-fluoro-4-(4-hydroxyphenyl)phenyl]-5-oxo-1H-1,2,4-triazol-3-yl]methyl]pyrrolidine-1-carboxylic acid has a molecular weight of 398.39 g/mol, XLogP of 2.61, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[2-fluoro-4-(4-hydroxyphenyl)phenyl]-5-oxo-1H-1,2,4-triazol-3-yl]methyl]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 71148233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).