4-[(3,5-difluorophenyl)methyl]-2-(3-ethyl-4-pyrazolidin-4-ylphenyl)-5-methyl-1,2,4-triazol-3-one

C21H23F2N5O — CID 154826648

IUPAC4-[(3,5-difluorophenyl)methyl]-2-(3-ethyl-4-pyrazolidin-4-ylphenyl)-5-methyl-1,2,4-triazol-3-one
SMILESCCc1cc(-n2nc(C)n(Cc3cc(F)cc(F)c3)c2=O)ccc1C1CNNC1
InChIInChI=1S/C21H23F2N5O/c1-3-15-8-19(4-5-20(15)16-10-24-25-11-16)28-21(29)27(13(2)26-28)12-14-6-17(22)9-18(23)7-14/h4-9,16,24-25H,3,10-12H2,1-2H3
InChIKeyQTJBUVNBSUETSQ-UHFFFAOYSA-N
MW399.45 g/mol
LogP2.42
Rot. Bonds5

About 4-[(3,5-difluorophenyl)methyl]-2-(3-ethyl-4-pyrazolidin-4-ylphenyl)-5-methyl-1,2,4-triazol-3-one

4-[(3,5-difluorophenyl)methyl]-2-(3-ethyl-4-pyrazolidin-4-ylphenyl)-5-methyl-1,2,4-triazol-3-one (PubChem CID 154826648) has the molecular formula C21H23F2N5O and a molecular weight of 399.45 g/mol. Its IUPAC name is 4-[(3,5-difluorophenyl)methyl]-2-(3-ethyl-4-pyrazolidin-4-ylphenyl)-5-methyl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name4-[(3,5-difluorophenyl)methyl]-2-(3-ethyl-4-pyrazolidin-4-ylphenyl)-5-methyl-1,2,4-triazol-3-one
PubChem CID154826648
Molecular FormulaC21H23F2N5O
Molecular Weight399.45 g/mol
Exact Mass399.19
IUPAC Name4-[(3,5-difluorophenyl)methyl]-2-(3-ethyl-4-pyrazolidin-4-ylphenyl)-5-methyl-1,2,4-triazol-3-one
SMILESCCc1cc(-n2nc(C)n(Cc3cc(F)cc(F)c3)c2=O)ccc1C1CNNC1
InChIInChI=1S/C21H23F2N5O/c1-3-15-8-19(4-5-20(15)16-10-24-25-11-16)28-21(29)27(13(2)26-28)12-14-6-17(22)9-18(23)7-14/h4-9,16,24-25H,3,10-12H2,1-2H3
InChIKeyQTJBUVNBSUETSQ-UHFFFAOYSA-N
XLogP2.42
TPSA63.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.45
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-[(3,5-difluorophenyl)methyl]-2-(3-ethyl-4-pyrazolidin-4-ylphenyl)-5-methyl-1,2,4-triazol-3-one with MolForge

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Related Compounds

N-[4-[4-[3-[[(3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-5-oxo-1H-1,2,4-triazol-4-yl]-3-fluorophenyl]phenyl]acetamide
CID 67355220
US10562887, Example 19
CID 154826559
US10562887, Example 20
CID 154826560
US10562887, Example 28
CID 154826571
US10562887, Example 33
CID 154826576
US10562887, Example 44
CID 154826588
US10562887, Example 55
CID 154826598
US10562887, Example 81
CID 154826621
US10562887, Example 82
CID 154826622
US10562887, Example 87
CID 154826627
US10562887, Example 96
CID 154826636
US10562887, Example 104
CID 154826644

Frequently Asked Questions

What is the IUPAC name of 4-[(3,5-difluorophenyl)methyl]-2-(3-ethyl-4-pyrazolidin-4-ylphenyl)-5-methyl-1,2,4-triazol-3-one?
The IUPAC name of 4-[(3,5-difluorophenyl)methyl]-2-(3-ethyl-4-pyrazolidin-4-ylphenyl)-5-methyl-1,2,4-triazol-3-one (CID 154826648) is 4-[(3,5-difluorophenyl)methyl]-2-(3-ethyl-4-pyrazolidin-4-ylphenyl)-5-methyl-1,2,4-triazol-3-one.
What is the SMILES notation for 4-[(3,5-difluorophenyl)methyl]-2-(3-ethyl-4-pyrazolidin-4-ylphenyl)-5-methyl-1,2,4-triazol-3-one?
The canonical SMILES for 4-[(3,5-difluorophenyl)methyl]-2-(3-ethyl-4-pyrazolidin-4-ylphenyl)-5-methyl-1,2,4-triazol-3-one is CCc1cc(-n2nc(C)n(Cc3cc(F)cc(F)c3)c2=O)ccc1C1CNNC1.
What is the InChIKey of 4-[(3,5-difluorophenyl)methyl]-2-(3-ethyl-4-pyrazolidin-4-ylphenyl)-5-methyl-1,2,4-triazol-3-one?
The InChIKey is QTJBUVNBSUETSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F2N5O/c1-3-15-8-19(4-5-20(15)16-10-24-25-11-16)28-21(29)27(13(2)26-28)12-14-6-17(22)9-18(23)7-14/h4-9,16,24-25H,3,10-12H2,1-2H3.
What are the key properties of 4-[(3,5-difluorophenyl)methyl]-2-(3-ethyl-4-pyrazolidin-4-ylphenyl)-5-methyl-1,2,4-triazol-3-one?
4-[(3,5-difluorophenyl)methyl]-2-(3-ethyl-4-pyrazolidin-4-ylphenyl)-5-methyl-1,2,4-triazol-3-one has a molecular weight of 399.45 g/mol, XLogP of 2.42, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,5-difluorophenyl)methyl]-2-(3-ethyl-4-pyrazolidin-4-ylphenyl)-5-methyl-1,2,4-triazol-3-one is sourced from PubChem (CID 154826648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).