2-(3-ethyl-4-pyrazolidin-4-ylphenyl)-4-[(3-fluorophenyl)methyl]-1,2,4-triazol-3-one

C20H22FN5O — CID 154826598

IUPAC2-(3-ethyl-4-pyrazolidin-4-ylphenyl)-4-[(3-fluorophenyl)methyl]-1,2,4-triazol-3-one
SMILESCCc1cc(-n2ncn(Cc3cccc(F)c3)c2=O)ccc1C1CNNC1
InChIInChI=1S/C20H22FN5O/c1-2-15-9-18(6-7-19(15)16-10-22-23-11-16)26-20(27)25(13-24-26)12-14-4-3-5-17(21)8-14/h3-9,13,16,22-23H,2,10-12H2,1H3
InChIKeyKUSRBNFTFKOMIG-UHFFFAOYSA-N
MW367.43 g/mol
LogP1.98
Rot. Bonds5

About 2-(3-ethyl-4-pyrazolidin-4-ylphenyl)-4-[(3-fluorophenyl)methyl]-1,2,4-triazol-3-one

2-(3-ethyl-4-pyrazolidin-4-ylphenyl)-4-[(3-fluorophenyl)methyl]-1,2,4-triazol-3-one (PubChem CID 154826598) has the molecular formula C20H22FN5O and a molecular weight of 367.43 g/mol. Its IUPAC name is 2-(3-ethyl-4-pyrazolidin-4-ylphenyl)-4-[(3-fluorophenyl)methyl]-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-(3-ethyl-4-pyrazolidin-4-ylphenyl)-4-[(3-fluorophenyl)methyl]-1,2,4-triazol-3-one
PubChem CID154826598
Molecular FormulaC20H22FN5O
Molecular Weight367.43 g/mol
Exact Mass367.18
IUPAC Name2-(3-ethyl-4-pyrazolidin-4-ylphenyl)-4-[(3-fluorophenyl)methyl]-1,2,4-triazol-3-one
SMILESCCc1cc(-n2ncn(Cc3cccc(F)c3)c2=O)ccc1C1CNNC1
InChIInChI=1S/C20H22FN5O/c1-2-15-9-18(6-7-19(15)16-10-22-23-11-16)26-20(27)25(13-24-26)12-14-4-3-5-17(21)8-14/h3-9,13,16,22-23H,2,10-12H2,1H3
InChIKeyKUSRBNFTFKOMIG-UHFFFAOYSA-N
XLogP1.98
TPSA63.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.43
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(3-ethyl-4-pyrazolidin-4-ylphenyl)-4-[(3-fluorophenyl)methyl]-1,2,4-triazol-3-one?
The IUPAC name of 2-(3-ethyl-4-pyrazolidin-4-ylphenyl)-4-[(3-fluorophenyl)methyl]-1,2,4-triazol-3-one (CID 154826598) is 2-(3-ethyl-4-pyrazolidin-4-ylphenyl)-4-[(3-fluorophenyl)methyl]-1,2,4-triazol-3-one.
What is the SMILES notation for 2-(3-ethyl-4-pyrazolidin-4-ylphenyl)-4-[(3-fluorophenyl)methyl]-1,2,4-triazol-3-one?
The canonical SMILES for 2-(3-ethyl-4-pyrazolidin-4-ylphenyl)-4-[(3-fluorophenyl)methyl]-1,2,4-triazol-3-one is CCc1cc(-n2ncn(Cc3cccc(F)c3)c2=O)ccc1C1CNNC1.
What is the InChIKey of 2-(3-ethyl-4-pyrazolidin-4-ylphenyl)-4-[(3-fluorophenyl)methyl]-1,2,4-triazol-3-one?
The InChIKey is KUSRBNFTFKOMIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FN5O/c1-2-15-9-18(6-7-19(15)16-10-22-23-11-16)26-20(27)25(13-24-26)12-14-4-3-5-17(21)8-14/h3-9,13,16,22-23H,2,10-12H2,1H3.
What are the key properties of 2-(3-ethyl-4-pyrazolidin-4-ylphenyl)-4-[(3-fluorophenyl)methyl]-1,2,4-triazol-3-one?
2-(3-ethyl-4-pyrazolidin-4-ylphenyl)-4-[(3-fluorophenyl)methyl]-1,2,4-triazol-3-one has a molecular weight of 367.43 g/mol, XLogP of 1.98, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethyl-4-pyrazolidin-4-ylphenyl)-4-[(3-fluorophenyl)methyl]-1,2,4-triazol-3-one is sourced from PubChem (CID 154826598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).