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

C19H19F2N5O2 — CID 154826580

IUPAC4-[(3,5-difluorophenyl)methyl]-2-(3-methoxy-4-pyrazolidin-4-ylphenyl)-1,2,4-triazol-3-one
SMILESCOc1cc(-n2ncn(Cc3cc(F)cc(F)c3)c2=O)ccc1C1CNNC1
InChIInChI=1S/C19H19F2N5O2/c1-28-18-7-16(2-3-17(18)13-8-22-23-9-13)26-19(27)25(11-24-26)10-12-4-14(20)6-15(21)5-12/h2-7,11,13,22-23H,8-10H2,1H3
InChIKeyPRCYEFSOWXSPDQ-UHFFFAOYSA-N
MW387.39 g/mol
LogP1.56
Rot. Bonds5

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

4-[(3,5-difluorophenyl)methyl]-2-(3-methoxy-4-pyrazolidin-4-ylphenyl)-1,2,4-triazol-3-one (PubChem CID 154826580) has the molecular formula C19H19F2N5O2 and a molecular weight of 387.39 g/mol. Its IUPAC name is 4-[(3,5-difluorophenyl)methyl]-2-(3-methoxy-4-pyrazolidin-4-ylphenyl)-1,2,4-triazol-3-one.

Molecular Properties

Compound Name4-[(3,5-difluorophenyl)methyl]-2-(3-methoxy-4-pyrazolidin-4-ylphenyl)-1,2,4-triazol-3-one
PubChem CID154826580
Molecular FormulaC19H19F2N5O2
Molecular Weight387.39 g/mol
Exact Mass387.15
IUPAC Name4-[(3,5-difluorophenyl)methyl]-2-(3-methoxy-4-pyrazolidin-4-ylphenyl)-1,2,4-triazol-3-one
SMILESCOc1cc(-n2ncn(Cc3cc(F)cc(F)c3)c2=O)ccc1C1CNNC1
InChIInChI=1S/C19H19F2N5O2/c1-28-18-7-16(2-3-17(18)13-8-22-23-9-13)26-19(27)25(11-24-26)10-12-4-14(20)6-15(21)5-12/h2-7,11,13,22-23H,8-10H2,1H3
InChIKeyPRCYEFSOWXSPDQ-UHFFFAOYSA-N
XLogP1.56
TPSA73.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.39
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[(3,5-difluorophenyl)methyl]-2-(3-methoxy-4-pyrazolidin-4-ylphenyl)-1,2,4-triazol-3-one?
The IUPAC name of 4-[(3,5-difluorophenyl)methyl]-2-(3-methoxy-4-pyrazolidin-4-ylphenyl)-1,2,4-triazol-3-one (CID 154826580) is 4-[(3,5-difluorophenyl)methyl]-2-(3-methoxy-4-pyrazolidin-4-ylphenyl)-1,2,4-triazol-3-one.
What is the SMILES notation for 4-[(3,5-difluorophenyl)methyl]-2-(3-methoxy-4-pyrazolidin-4-ylphenyl)-1,2,4-triazol-3-one?
The canonical SMILES for 4-[(3,5-difluorophenyl)methyl]-2-(3-methoxy-4-pyrazolidin-4-ylphenyl)-1,2,4-triazol-3-one is COc1cc(-n2ncn(Cc3cc(F)cc(F)c3)c2=O)ccc1C1CNNC1.
What is the InChIKey of 4-[(3,5-difluorophenyl)methyl]-2-(3-methoxy-4-pyrazolidin-4-ylphenyl)-1,2,4-triazol-3-one?
The InChIKey is PRCYEFSOWXSPDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F2N5O2/c1-28-18-7-16(2-3-17(18)13-8-22-23-9-13)26-19(27)25(11-24-26)10-12-4-14(20)6-15(21)5-12/h2-7,11,13,22-23H,8-10H2,1H3.
What are the key properties of 4-[(3,5-difluorophenyl)methyl]-2-(3-methoxy-4-pyrazolidin-4-ylphenyl)-1,2,4-triazol-3-one?
4-[(3,5-difluorophenyl)methyl]-2-(3-methoxy-4-pyrazolidin-4-ylphenyl)-1,2,4-triazol-3-one has a molecular weight of 387.39 g/mol, XLogP of 1.56, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,5-difluorophenyl)methyl]-2-(3-methoxy-4-pyrazolidin-4-ylphenyl)-1,2,4-triazol-3-one is sourced from PubChem (CID 154826580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).