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

C20H22FN5O3 — CID 154826569

IUPAC4-[(3-fluoro-5-methoxyphenyl)methyl]-2-(3-methoxy-4-pyrazolidin-4-ylphenyl)-1,2,4-triazol-3-one
SMILESCOc1cc(F)cc(Cn2cnn(-c3ccc(C4CNNC4)c(OC)c3)c2=O)c1
InChIInChI=1S/C20H22FN5O3/c1-28-17-6-13(5-15(21)7-17)11-25-12-24-26(20(25)27)16-3-4-18(19(8-16)29-2)14-9-22-23-10-14/h3-8,12,14,22-23H,9-11H2,1-2H3
InChIKeyDVWOIRQPUXQOMC-UHFFFAOYSA-N
MW399.43 g/mol
LogP1.43
Rot. Bonds6

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

4-[(3-fluoro-5-methoxyphenyl)methyl]-2-(3-methoxy-4-pyrazolidin-4-ylphenyl)-1,2,4-triazol-3-one (PubChem CID 154826569) has the molecular formula C20H22FN5O3 and a molecular weight of 399.43 g/mol. Its IUPAC name is 4-[(3-fluoro-5-methoxyphenyl)methyl]-2-(3-methoxy-4-pyrazolidin-4-ylphenyl)-1,2,4-triazol-3-one.

Molecular Properties

Compound Name4-[(3-fluoro-5-methoxyphenyl)methyl]-2-(3-methoxy-4-pyrazolidin-4-ylphenyl)-1,2,4-triazol-3-one
PubChem CID154826569
Molecular FormulaC20H22FN5O3
Molecular Weight399.43 g/mol
Exact Mass399.17
IUPAC Name4-[(3-fluoro-5-methoxyphenyl)methyl]-2-(3-methoxy-4-pyrazolidin-4-ylphenyl)-1,2,4-triazol-3-one
SMILESCOc1cc(F)cc(Cn2cnn(-c3ccc(C4CNNC4)c(OC)c3)c2=O)c1
InChIInChI=1S/C20H22FN5O3/c1-28-17-6-13(5-15(21)7-17)11-25-12-24-26(20(25)27)16-3-4-18(19(8-16)29-2)14-9-22-23-10-14/h3-8,12,14,22-23H,9-11H2,1-2H3
InChIKeyDVWOIRQPUXQOMC-UHFFFAOYSA-N
XLogP1.43
TPSA82.34 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.43
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[(3-fluoro-5-methoxyphenyl)methyl]-2-(3-methoxy-4-pyrazolidin-4-ylphenyl)-1,2,4-triazol-3-one?
The IUPAC name of 4-[(3-fluoro-5-methoxyphenyl)methyl]-2-(3-methoxy-4-pyrazolidin-4-ylphenyl)-1,2,4-triazol-3-one (CID 154826569) is 4-[(3-fluoro-5-methoxyphenyl)methyl]-2-(3-methoxy-4-pyrazolidin-4-ylphenyl)-1,2,4-triazol-3-one.
What is the SMILES notation for 4-[(3-fluoro-5-methoxyphenyl)methyl]-2-(3-methoxy-4-pyrazolidin-4-ylphenyl)-1,2,4-triazol-3-one?
The canonical SMILES for 4-[(3-fluoro-5-methoxyphenyl)methyl]-2-(3-methoxy-4-pyrazolidin-4-ylphenyl)-1,2,4-triazol-3-one is COc1cc(F)cc(Cn2cnn(-c3ccc(C4CNNC4)c(OC)c3)c2=O)c1.
What is the InChIKey of 4-[(3-fluoro-5-methoxyphenyl)methyl]-2-(3-methoxy-4-pyrazolidin-4-ylphenyl)-1,2,4-triazol-3-one?
The InChIKey is DVWOIRQPUXQOMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FN5O3/c1-28-17-6-13(5-15(21)7-17)11-25-12-24-26(20(25)27)16-3-4-18(19(8-16)29-2)14-9-22-23-10-14/h3-8,12,14,22-23H,9-11H2,1-2H3.
What are the key properties of 4-[(3-fluoro-5-methoxyphenyl)methyl]-2-(3-methoxy-4-pyrazolidin-4-ylphenyl)-1,2,4-triazol-3-one?
4-[(3-fluoro-5-methoxyphenyl)methyl]-2-(3-methoxy-4-pyrazolidin-4-ylphenyl)-1,2,4-triazol-3-one has a molecular weight of 399.43 g/mol, XLogP of 1.43, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-fluoro-5-methoxyphenyl)methyl]-2-(3-methoxy-4-pyrazolidin-4-ylphenyl)-1,2,4-triazol-3-one is sourced from PubChem (CID 154826569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).