(1-oxo-1-pyrrolidin-1-ylpropan-2-yl) 1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carboxylate

C17H19FN4O3 — CID 18098975

IUPAC(1-oxo-1-pyrrolidin-1-ylpropan-2-yl) 1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carboxylate
SMILESCc1nc(C(=O)OC(C)C(=O)N2CCCC2)nn1-c1ccc(F)cc1
InChIInChI=1S/C17H19FN4O3/c1-11(16(23)21-9-3-4-10-21)25-17(24)15-19-12(2)22(20-15)14-7-5-13(18)6-8-14/h5-8,11H,3-4,9-10H2,1-2H3
InChIKeyWNCOXEXQBKWSKI-UHFFFAOYSA-N
MW346.36 g/mol
LogP1.88
Rot. Bonds4

About (1-oxo-1-pyrrolidin-1-ylpropan-2-yl) 1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carboxylate

(1-oxo-1-pyrrolidin-1-ylpropan-2-yl) 1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carboxylate (PubChem CID 18098975) has the molecular formula C17H19FN4O3 and a molecular weight of 346.36 g/mol. Its IUPAC name is (1-oxo-1-pyrrolidin-1-ylpropan-2-yl) 1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carboxylate.

Molecular Properties

Compound Name(1-oxo-1-pyrrolidin-1-ylpropan-2-yl) 1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carboxylate
PubChem CID18098975
Molecular FormulaC17H19FN4O3
Molecular Weight346.36 g/mol
Exact Mass346.14
IUPAC Name(1-oxo-1-pyrrolidin-1-ylpropan-2-yl) 1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carboxylate
SMILESCc1nc(C(=O)OC(C)C(=O)N2CCCC2)nn1-c1ccc(F)cc1
InChIInChI=1S/C17H19FN4O3/c1-11(16(23)21-9-3-4-10-21)25-17(24)15-19-12(2)22(20-15)14-7-5-13(18)6-8-14/h5-8,11H,3-4,9-10H2,1-2H3
InChIKeyWNCOXEXQBKWSKI-UHFFFAOYSA-N
XLogP1.88
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.36
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[1-oxo-1-(2-oxoimidazolidin-1-yl)propan-2-yl] 1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carboxylate
CID 18098986
[1-(4-fluorophenyl)-5-methyl-1,2,4-triazol-3-yl]-pyrrolidin-1-ylmethanone
CID 51246088
[1-(cyclohexylmethylamino)-1-oxopropan-2-yl] 1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carboxylate
CID 42920958
[(2R)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] 1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate
CID 7415768
(1-oxo-1-pyrrolidin-1-ylpropan-2-yl) 1-(4-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carboxylate
CID 55504840
[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] 1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxylate
CID 35735241
(1-oxo-1-pyrrolidin-1-ylpropan-2-yl) 3-(4-fluorophenyl)imidazole-4-carboxylate
CID 55367281
[1-[4-(2-methylpropanoylamino)phenyl]-1-oxopropan-2-yl] 1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carboxylate
CID 17468747
[(2R)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] 1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylate
CID 8820686
1-[4-[1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carbonyl]piperazin-1-yl]ethanone
CID 47014485
[1-(4-fluorophenyl)-5-methyl-1,2,4-triazol-3-yl]-[(3R)-3-methylpiperidin-1-yl]methanone
CID 92518956
[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] 2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carboxylate
CID 8513779

Frequently Asked Questions

What is the IUPAC name of (1-oxo-1-pyrrolidin-1-ylpropan-2-yl) 1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carboxylate?
The IUPAC name of (1-oxo-1-pyrrolidin-1-ylpropan-2-yl) 1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carboxylate (CID 18098975) is (1-oxo-1-pyrrolidin-1-ylpropan-2-yl) 1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carboxylate.
What is the SMILES notation for (1-oxo-1-pyrrolidin-1-ylpropan-2-yl) 1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carboxylate?
The canonical SMILES for (1-oxo-1-pyrrolidin-1-ylpropan-2-yl) 1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carboxylate is Cc1nc(C(=O)OC(C)C(=O)N2CCCC2)nn1-c1ccc(F)cc1.
What is the InChIKey of (1-oxo-1-pyrrolidin-1-ylpropan-2-yl) 1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carboxylate?
The InChIKey is WNCOXEXQBKWSKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19FN4O3/c1-11(16(23)21-9-3-4-10-21)25-17(24)15-19-12(2)22(20-15)14-7-5-13(18)6-8-14/h5-8,11H,3-4,9-10H2,1-2H3.
What are the key properties of (1-oxo-1-pyrrolidin-1-ylpropan-2-yl) 1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carboxylate?
(1-oxo-1-pyrrolidin-1-ylpropan-2-yl) 1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carboxylate has a molecular weight of 346.36 g/mol, XLogP of 1.88, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1-oxo-1-pyrrolidin-1-ylpropan-2-yl) 1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carboxylate is sourced from PubChem (CID 18098975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).