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

C20H21F2N5O2 — CID 154826631

IUPAC4-[(2,5-difluorophenyl)methyl]-2-(3-methoxy-4-pyrazolidin-4-ylphenyl)-5-methyl-1,2,4-triazol-3-one
SMILESCOc1cc(-n2nc(C)n(Cc3cc(F)ccc3F)c2=O)ccc1C1CNNC1
InChIInChI=1S/C20H21F2N5O2/c1-12-25-27(20(28)26(12)11-13-7-15(21)3-6-18(13)22)16-4-5-17(19(8-16)29-2)14-9-23-24-10-14/h3-8,14,23-24H,9-11H2,1-2H3
InChIKeyXHXQPHCIVIJQLX-UHFFFAOYSA-N
MW401.42 g/mol
LogP1.87
Rot. Bonds5

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

4-[(2,5-difluorophenyl)methyl]-2-(3-methoxy-4-pyrazolidin-4-ylphenyl)-5-methyl-1,2,4-triazol-3-one (PubChem CID 154826631) has the molecular formula C20H21F2N5O2 and a molecular weight of 401.42 g/mol. Its IUPAC name is 4-[(2,5-difluorophenyl)methyl]-2-(3-methoxy-4-pyrazolidin-4-ylphenyl)-5-methyl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name4-[(2,5-difluorophenyl)methyl]-2-(3-methoxy-4-pyrazolidin-4-ylphenyl)-5-methyl-1,2,4-triazol-3-one
PubChem CID154826631
Molecular FormulaC20H21F2N5O2
Molecular Weight401.42 g/mol
Exact Mass401.17
IUPAC Name4-[(2,5-difluorophenyl)methyl]-2-(3-methoxy-4-pyrazolidin-4-ylphenyl)-5-methyl-1,2,4-triazol-3-one
SMILESCOc1cc(-n2nc(C)n(Cc3cc(F)ccc3F)c2=O)ccc1C1CNNC1
InChIInChI=1S/C20H21F2N5O2/c1-12-25-27(20(28)26(12)11-13-7-15(21)3-6-18(13)22)16-4-5-17(19(8-16)29-2)14-9-23-24-10-14/h3-8,14,23-24H,9-11H2,1-2H3
InChIKeyXHXQPHCIVIJQLX-UHFFFAOYSA-N
XLogP1.87
TPSA73.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.42
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Related Compounds

2-[4-(4-fluoro-3-methoxyphenyl)-1-[3-methoxy-4-[2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)ethyl]phenyl]-5-oxo-1,2,4-triazol-3-yl]-N-propan-2-ylacetamide
CID 86582514
US10562887, Example 7
CID 154826547
US10562887, Example 12
CID 154826553
US10562887, Example 13
CID 154826554
US10562887, Example 21
CID 154826563
US10562887, Example 25
CID 154826568
US10562887, Example 26
CID 154826569
US10562887, Example 30
CID 154826573
US10562887, Example 31
CID 154826574
US10562887, Example 36
CID 154826580
US10562887, Example 37
CID 154826581
US10562887, Example 38
CID 154826582

Frequently Asked Questions

What is the IUPAC name of 4-[(2,5-difluorophenyl)methyl]-2-(3-methoxy-4-pyrazolidin-4-ylphenyl)-5-methyl-1,2,4-triazol-3-one?
The IUPAC name of 4-[(2,5-difluorophenyl)methyl]-2-(3-methoxy-4-pyrazolidin-4-ylphenyl)-5-methyl-1,2,4-triazol-3-one (CID 154826631) is 4-[(2,5-difluorophenyl)methyl]-2-(3-methoxy-4-pyrazolidin-4-ylphenyl)-5-methyl-1,2,4-triazol-3-one.
What is the SMILES notation for 4-[(2,5-difluorophenyl)methyl]-2-(3-methoxy-4-pyrazolidin-4-ylphenyl)-5-methyl-1,2,4-triazol-3-one?
The canonical SMILES for 4-[(2,5-difluorophenyl)methyl]-2-(3-methoxy-4-pyrazolidin-4-ylphenyl)-5-methyl-1,2,4-triazol-3-one is COc1cc(-n2nc(C)n(Cc3cc(F)ccc3F)c2=O)ccc1C1CNNC1.
What is the InChIKey of 4-[(2,5-difluorophenyl)methyl]-2-(3-methoxy-4-pyrazolidin-4-ylphenyl)-5-methyl-1,2,4-triazol-3-one?
The InChIKey is XHXQPHCIVIJQLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F2N5O2/c1-12-25-27(20(28)26(12)11-13-7-15(21)3-6-18(13)22)16-4-5-17(19(8-16)29-2)14-9-23-24-10-14/h3-8,14,23-24H,9-11H2,1-2H3.
What are the key properties of 4-[(2,5-difluorophenyl)methyl]-2-(3-methoxy-4-pyrazolidin-4-ylphenyl)-5-methyl-1,2,4-triazol-3-one?
4-[(2,5-difluorophenyl)methyl]-2-(3-methoxy-4-pyrazolidin-4-ylphenyl)-5-methyl-1,2,4-triazol-3-one has a molecular weight of 401.42 g/mol, XLogP of 1.87, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,5-difluorophenyl)methyl]-2-(3-methoxy-4-pyrazolidin-4-ylphenyl)-5-methyl-1,2,4-triazol-3-one is sourced from PubChem (CID 154826631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).