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

C20H21F2N5O — CID 154826588

IUPAC4-[(3,5-difluorophenyl)methyl]-2-(3-ethyl-4-pyrazolidin-4-ylphenyl)-1,2,4-triazol-3-one
SMILESCCc1cc(-n2ncn(Cc3cc(F)cc(F)c3)c2=O)ccc1C1CNNC1
InChIInChI=1S/C20H21F2N5O/c1-2-14-7-18(3-4-19(14)15-9-23-24-10-15)27-20(28)26(12-25-27)11-13-5-16(21)8-17(22)6-13/h3-8,12,15,23-24H,2,9-11H2,1H3
InChIKeyJMRHBGMUDIQGGD-UHFFFAOYSA-N
MW385.42 g/mol
LogP2.11
Rot. Bonds5

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

4-[(3,5-difluorophenyl)methyl]-2-(3-ethyl-4-pyrazolidin-4-ylphenyl)-1,2,4-triazol-3-one (PubChem CID 154826588) has the molecular formula C20H21F2N5O and a molecular weight of 385.42 g/mol. Its IUPAC name is 4-[(3,5-difluorophenyl)methyl]-2-(3-ethyl-4-pyrazolidin-4-ylphenyl)-1,2,4-triazol-3-one.

Molecular Properties

Compound Name4-[(3,5-difluorophenyl)methyl]-2-(3-ethyl-4-pyrazolidin-4-ylphenyl)-1,2,4-triazol-3-one
PubChem CID154826588
Molecular FormulaC20H21F2N5O
Molecular Weight385.42 g/mol
Exact Mass385.17
IUPAC Name4-[(3,5-difluorophenyl)methyl]-2-(3-ethyl-4-pyrazolidin-4-ylphenyl)-1,2,4-triazol-3-one
SMILESCCc1cc(-n2ncn(Cc3cc(F)cc(F)c3)c2=O)ccc1C1CNNC1
InChIInChI=1S/C20H21F2N5O/c1-2-14-7-18(3-4-19(14)15-9-23-24-10-15)27-20(28)26(12-25-27)11-13-5-16(21)8-17(22)6-13/h3-8,12,15,23-24H,2,9-11H2,1H3
InChIKeyJMRHBGMUDIQGGD-UHFFFAOYSA-N
XLogP2.11
TPSA63.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.42
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[(3,5-difluorophenyl)methyl]-2-(3-ethyl-4-pyrazolidin-4-ylphenyl)-1,2,4-triazol-3-one?
The IUPAC name of 4-[(3,5-difluorophenyl)methyl]-2-(3-ethyl-4-pyrazolidin-4-ylphenyl)-1,2,4-triazol-3-one (CID 154826588) is 4-[(3,5-difluorophenyl)methyl]-2-(3-ethyl-4-pyrazolidin-4-ylphenyl)-1,2,4-triazol-3-one.
What is the SMILES notation for 4-[(3,5-difluorophenyl)methyl]-2-(3-ethyl-4-pyrazolidin-4-ylphenyl)-1,2,4-triazol-3-one?
The canonical SMILES for 4-[(3,5-difluorophenyl)methyl]-2-(3-ethyl-4-pyrazolidin-4-ylphenyl)-1,2,4-triazol-3-one is CCc1cc(-n2ncn(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)-1,2,4-triazol-3-one?
The InChIKey is JMRHBGMUDIQGGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F2N5O/c1-2-14-7-18(3-4-19(14)15-9-23-24-10-15)27-20(28)26(12-25-27)11-13-5-16(21)8-17(22)6-13/h3-8,12,15,23-24H,2,9-11H2,1H3.
What are the key properties of 4-[(3,5-difluorophenyl)methyl]-2-(3-ethyl-4-pyrazolidin-4-ylphenyl)-1,2,4-triazol-3-one?
4-[(3,5-difluorophenyl)methyl]-2-(3-ethyl-4-pyrazolidin-4-ylphenyl)-1,2,4-triazol-3-one has a molecular weight of 385.42 g/mol, XLogP of 2.11, 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)-1,2,4-triazol-3-one is sourced from PubChem (CID 154826588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).