(E)-3-(4-fluorophenyl)-1-[3-hydroxy-3-(2H-triazol-4-yl)pyrrolidin-1-yl]but-2-en-1-one

C16H17FN4O2 — CID 167837787

IUPAC(E)-3-(4-fluorophenyl)-1-[3-hydroxy-3-(2H-triazol-4-yl)pyrrolidin-1-yl]but-2-en-1-one
SMILESC/C(=C\C(=O)N1CCC(O)(c2cn[nH]n2)C1)c1ccc(F)cc1
InChIInChI=1S/C16H17FN4O2/c1-11(12-2-4-13(17)5-3-12)8-15(22)21-7-6-16(23,10-21)14-9-18-20-19-14/h2-5,8-9,23H,6-7,10H2,1H3,(H,18,19,20)/b11-8+
InChIKeyPSPAEAOXNOOLAG-DHZHZOJOSA-N
MW316.34 g/mol
LogP1.47
Rot. Bonds3

About (E)-3-(4-fluorophenyl)-1-[3-hydroxy-3-(2H-triazol-4-yl)pyrrolidin-1-yl]but-2-en-1-one

(E)-3-(4-fluorophenyl)-1-[3-hydroxy-3-(2H-triazol-4-yl)pyrrolidin-1-yl]but-2-en-1-one (PubChem CID 167837787) has the molecular formula C16H17FN4O2 and a molecular weight of 316.34 g/mol. Its IUPAC name is (E)-3-(4-fluorophenyl)-1-[3-hydroxy-3-(2H-triazol-4-yl)pyrrolidin-1-yl]but-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(4-fluorophenyl)-1-[3-hydroxy-3-(2H-triazol-4-yl)pyrrolidin-1-yl]but-2-en-1-one
PubChem CID167837787
Molecular FormulaC16H17FN4O2
Molecular Weight316.34 g/mol
Exact Mass316.13
IUPAC Name(E)-3-(4-fluorophenyl)-1-[3-hydroxy-3-(2H-triazol-4-yl)pyrrolidin-1-yl]but-2-en-1-one
SMILESC/C(=C\C(=O)N1CCC(O)(c2cn[nH]n2)C1)c1ccc(F)cc1
InChIInChI=1S/C16H17FN4O2/c1-11(12-2-4-13(17)5-3-12)8-15(22)21-7-6-16(23,10-21)14-9-18-20-19-14/h2-5,8-9,23H,6-7,10H2,1H3,(H,18,19,20)/b11-8+
InChIKeyPSPAEAOXNOOLAG-DHZHZOJOSA-N
XLogP1.47
TPSA82.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.34
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-[3-hydroxy-3-(2H-triazol-4-yl)pyrrolidin-1-yl]-3-(2-methoxyphenyl)but-2-en-1-one
CID 154799653
3,3-dicyclopropyl-1-[3-hydroxy-3-(2H-triazol-4-yl)pyrrolidin-1-yl]prop-2-en-1-one
CID 154756977
2-(4,4-dimethylcyclohexylidene)-1-[3-hydroxy-3-(2H-triazol-4-yl)pyrrolidin-1-yl]ethanone
CID 154757378
3-(2,4-difluorophenyl)-1-[3-hydroxy-3-(2H-triazol-4-yl)pyrrolidin-1-yl]propan-1-one
CID 167926533
[1-(2-fluorophenyl)cyclopentyl]-[(3R)-3-hydroxy-3-(2H-triazol-4-yl)pyrrolidin-1-yl]methanone
CID 129486685
[3-hydroxy-3-(2H-triazol-4-yl)pyrrolidin-1-yl]-[4-(5-methylpyrazol-1-yl)phenyl]methanone
CID 167750937
[3-hydroxy-3-(2H-triazol-4-yl)pyrrolidin-1-yl]-[1-(2-methylphenyl)cyclobutyl]methanone
CID 167986110
[(3R)-3-hydroxy-3-(2H-triazol-4-yl)pyrrolidin-1-yl]-(1-phenylpyrazol-3-yl)methanone
CID 129484688
(2,4-dimethylfuran-3-yl)-[(3R)-3-hydroxy-3-(2H-triazol-4-yl)pyrrolidin-1-yl]methanone
CID 129482684
8-[3-(4-fluorophenyl)but-2-enoyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 154775335
(2,3-dimethyl-1H-indol-5-yl)-[3-hydroxy-3-(2H-triazol-4-yl)piperidin-1-yl]methanone
CID 167775691
3-(4-ethoxyphenyl)-1-[3-hydroxy-3-(2H-triazol-4-yl)pyrrolidin-1-yl]propan-1-one
CID 128981286

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-fluorophenyl)-1-[3-hydroxy-3-(2H-triazol-4-yl)pyrrolidin-1-yl]but-2-en-1-one?
The IUPAC name of (E)-3-(4-fluorophenyl)-1-[3-hydroxy-3-(2H-triazol-4-yl)pyrrolidin-1-yl]but-2-en-1-one (CID 167837787) is (E)-3-(4-fluorophenyl)-1-[3-hydroxy-3-(2H-triazol-4-yl)pyrrolidin-1-yl]but-2-en-1-one.
What is the SMILES notation for (E)-3-(4-fluorophenyl)-1-[3-hydroxy-3-(2H-triazol-4-yl)pyrrolidin-1-yl]but-2-en-1-one?
The canonical SMILES for (E)-3-(4-fluorophenyl)-1-[3-hydroxy-3-(2H-triazol-4-yl)pyrrolidin-1-yl]but-2-en-1-one is C/C(=C\C(=O)N1CCC(O)(c2cn[nH]n2)C1)c1ccc(F)cc1.
What is the InChIKey of (E)-3-(4-fluorophenyl)-1-[3-hydroxy-3-(2H-triazol-4-yl)pyrrolidin-1-yl]but-2-en-1-one?
The InChIKey is PSPAEAOXNOOLAG-DHZHZOJOSA-N. The full InChI is InChI=1S/C16H17FN4O2/c1-11(12-2-4-13(17)5-3-12)8-15(22)21-7-6-16(23,10-21)14-9-18-20-19-14/h2-5,8-9,23H,6-7,10H2,1H3,(H,18,19,20)/b11-8+.
What are the key properties of (E)-3-(4-fluorophenyl)-1-[3-hydroxy-3-(2H-triazol-4-yl)pyrrolidin-1-yl]but-2-en-1-one?
(E)-3-(4-fluorophenyl)-1-[3-hydroxy-3-(2H-triazol-4-yl)pyrrolidin-1-yl]but-2-en-1-one has a molecular weight of 316.34 g/mol, XLogP of 1.47, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-fluorophenyl)-1-[3-hydroxy-3-(2H-triazol-4-yl)pyrrolidin-1-yl]but-2-en-1-one is sourced from PubChem (CID 167837787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).