3-(2,5-dimethylpyrazol-3-yl)-4-[2-(4-fluorophenyl)ethyl]-1H-1,2,4-triazol-5-one

C15H16FN5O — CID 50954956

IUPAC3-(2,5-dimethylpyrazol-3-yl)-4-[2-(4-fluorophenyl)ethyl]-1H-1,2,4-triazol-5-one
SMILESCc1cc(-c2n[nH]c(=O)n2CCc2ccc(F)cc2)n(C)n1
InChIInChI=1S/C15H16FN5O/c1-10-9-13(20(2)19-10)14-17-18-15(22)21(14)8-7-11-3-5-12(16)6-4-11/h3-6,9H,7-8H2,1-2H3,(H,18,22)
InChIKeyHWSZNTXTSTVTEP-UHFFFAOYSA-N
MW301.33 g/mol
LogP1.66
Rot. Bonds4

About 3-(2,5-dimethylpyrazol-3-yl)-4-[2-(4-fluorophenyl)ethyl]-1H-1,2,4-triazol-5-one

3-(2,5-dimethylpyrazol-3-yl)-4-[2-(4-fluorophenyl)ethyl]-1H-1,2,4-triazol-5-one (PubChem CID 50954956) has the molecular formula C15H16FN5O and a molecular weight of 301.33 g/mol. Its IUPAC name is 3-(2,5-dimethylpyrazol-3-yl)-4-[2-(4-fluorophenyl)ethyl]-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-(2,5-dimethylpyrazol-3-yl)-4-[2-(4-fluorophenyl)ethyl]-1H-1,2,4-triazol-5-one
PubChem CID50954956
Molecular FormulaC15H16FN5O
Molecular Weight301.33 g/mol
Exact Mass301.13
IUPAC Name3-(2,5-dimethylpyrazol-3-yl)-4-[2-(4-fluorophenyl)ethyl]-1H-1,2,4-triazol-5-one
SMILESCc1cc(-c2n[nH]c(=O)n2CCc2ccc(F)cc2)n(C)n1
InChIInChI=1S/C15H16FN5O/c1-10-9-13(20(2)19-10)14-17-18-15(22)21(14)8-7-11-3-5-12(16)6-4-11/h3-6,9H,7-8H2,1-2H3,(H,18,22)
InChIKeyHWSZNTXTSTVTEP-UHFFFAOYSA-N
XLogP1.66
TPSA68.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.33
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(2,5-dimethylpyrazol-3-yl)-4-[2-(4-fluorophenyl)ethyl]-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-(2,5-dimethylpyrazol-3-yl)-4-[2-(4-fluorophenyl)ethyl]-1H-1,2,4-triazol-5-one (CID 50954956) is 3-(2,5-dimethylpyrazol-3-yl)-4-[2-(4-fluorophenyl)ethyl]-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-(2,5-dimethylpyrazol-3-yl)-4-[2-(4-fluorophenyl)ethyl]-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-(2,5-dimethylpyrazol-3-yl)-4-[2-(4-fluorophenyl)ethyl]-1H-1,2,4-triazol-5-one is Cc1cc(-c2n[nH]c(=O)n2CCc2ccc(F)cc2)n(C)n1.
What is the InChIKey of 3-(2,5-dimethylpyrazol-3-yl)-4-[2-(4-fluorophenyl)ethyl]-1H-1,2,4-triazol-5-one?
The InChIKey is HWSZNTXTSTVTEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16FN5O/c1-10-9-13(20(2)19-10)14-17-18-15(22)21(14)8-7-11-3-5-12(16)6-4-11/h3-6,9H,7-8H2,1-2H3,(H,18,22).
What are the key properties of 3-(2,5-dimethylpyrazol-3-yl)-4-[2-(4-fluorophenyl)ethyl]-1H-1,2,4-triazol-5-one?
3-(2,5-dimethylpyrazol-3-yl)-4-[2-(4-fluorophenyl)ethyl]-1H-1,2,4-triazol-5-one has a molecular weight of 301.33 g/mol, XLogP of 1.66, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-dimethylpyrazol-3-yl)-4-[2-(4-fluorophenyl)ethyl]-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 50954956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).