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

C24H29FN6O3 — CID 154826691

IUPAC4-[(3-fluoro-5-methoxyphenyl)methyl]-5-[(3-hydroxypyrrolidin-1-yl)methyl]-2-(4-pyrazolidin-4-ylphenyl)-1,2,4-triazol-3-one
SMILESCOc1cc(F)cc(Cn2c(CN3CCC(O)C3)nn(-c3ccc(C4CNNC4)cc3)c2=O)c1
InChIInChI=1S/C24H29FN6O3/c1-34-22-9-16(8-19(25)10-22)13-30-23(15-29-7-6-21(32)14-29)28-31(24(30)33)20-4-2-17(3-5-20)18-11-26-27-12-18/h2-5,8-10,18,21,26-27,32H,6-7,11-15H2,1H3
InChIKeyJKHJHWIILGGDPD-UHFFFAOYSA-N
MW468.53 g/mol
LogP0.99
Rot. Bonds7

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

4-[(3-fluoro-5-methoxyphenyl)methyl]-5-[(3-hydroxypyrrolidin-1-yl)methyl]-2-(4-pyrazolidin-4-ylphenyl)-1,2,4-triazol-3-one (PubChem CID 154826691) has the molecular formula C24H29FN6O3 and a molecular weight of 468.53 g/mol. Its IUPAC name is 4-[(3-fluoro-5-methoxyphenyl)methyl]-5-[(3-hydroxypyrrolidin-1-yl)methyl]-2-(4-pyrazolidin-4-ylphenyl)-1,2,4-triazol-3-one.

Molecular Properties

Compound Name4-[(3-fluoro-5-methoxyphenyl)methyl]-5-[(3-hydroxypyrrolidin-1-yl)methyl]-2-(4-pyrazolidin-4-ylphenyl)-1,2,4-triazol-3-one
PubChem CID154826691
Molecular FormulaC24H29FN6O3
Molecular Weight468.53 g/mol
Exact Mass468.23
IUPAC Name4-[(3-fluoro-5-methoxyphenyl)methyl]-5-[(3-hydroxypyrrolidin-1-yl)methyl]-2-(4-pyrazolidin-4-ylphenyl)-1,2,4-triazol-3-one
SMILESCOc1cc(F)cc(Cn2c(CN3CCC(O)C3)nn(-c3ccc(C4CNNC4)cc3)c2=O)c1
InChIInChI=1S/C24H29FN6O3/c1-34-22-9-16(8-19(25)10-22)13-30-23(15-29-7-6-21(32)14-29)28-31(24(30)33)20-4-2-17(3-5-20)18-11-26-27-12-18/h2-5,8-10,18,21,26-27,32H,6-7,11-15H2,1H3
InChIKeyJKHJHWIILGGDPD-UHFFFAOYSA-N
XLogP0.99
TPSA96.58 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.53
LogP ≤ 50.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-[(3-fluoro-5-methoxyphenyl)methyl]-5-[(3-hydroxypyrrolidin-1-yl)methyl]-2-(4-pyrazolidin-4-ylphenyl)-1,2,4-triazol-3-one?
The IUPAC name of 4-[(3-fluoro-5-methoxyphenyl)methyl]-5-[(3-hydroxypyrrolidin-1-yl)methyl]-2-(4-pyrazolidin-4-ylphenyl)-1,2,4-triazol-3-one (CID 154826691) is 4-[(3-fluoro-5-methoxyphenyl)methyl]-5-[(3-hydroxypyrrolidin-1-yl)methyl]-2-(4-pyrazolidin-4-ylphenyl)-1,2,4-triazol-3-one.
What is the SMILES notation for 4-[(3-fluoro-5-methoxyphenyl)methyl]-5-[(3-hydroxypyrrolidin-1-yl)methyl]-2-(4-pyrazolidin-4-ylphenyl)-1,2,4-triazol-3-one?
The canonical SMILES for 4-[(3-fluoro-5-methoxyphenyl)methyl]-5-[(3-hydroxypyrrolidin-1-yl)methyl]-2-(4-pyrazolidin-4-ylphenyl)-1,2,4-triazol-3-one is COc1cc(F)cc(Cn2c(CN3CCC(O)C3)nn(-c3ccc(C4CNNC4)cc3)c2=O)c1.
What is the InChIKey of 4-[(3-fluoro-5-methoxyphenyl)methyl]-5-[(3-hydroxypyrrolidin-1-yl)methyl]-2-(4-pyrazolidin-4-ylphenyl)-1,2,4-triazol-3-one?
The InChIKey is JKHJHWIILGGDPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29FN6O3/c1-34-22-9-16(8-19(25)10-22)13-30-23(15-29-7-6-21(32)14-29)28-31(24(30)33)20-4-2-17(3-5-20)18-11-26-27-12-18/h2-5,8-10,18,21,26-27,32H,6-7,11-15H2,1H3.
What are the key properties of 4-[(3-fluoro-5-methoxyphenyl)methyl]-5-[(3-hydroxypyrrolidin-1-yl)methyl]-2-(4-pyrazolidin-4-ylphenyl)-1,2,4-triazol-3-one?
4-[(3-fluoro-5-methoxyphenyl)methyl]-5-[(3-hydroxypyrrolidin-1-yl)methyl]-2-(4-pyrazolidin-4-ylphenyl)-1,2,4-triazol-3-one has a molecular weight of 468.53 g/mol, XLogP of 0.99, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-fluoro-5-methoxyphenyl)methyl]-5-[(3-hydroxypyrrolidin-1-yl)methyl]-2-(4-pyrazolidin-4-ylphenyl)-1,2,4-triazol-3-one is sourced from PubChem (CID 154826691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).