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

C23H29FN6O3 — CID 154826690

IUPAC4-[(3-fluoro-5-methoxyphenyl)methyl]-5-[(1-hydroxypropan-2-ylamino)methyl]-2-(4-pyrazolidin-4-ylphenyl)-1,2,4-triazol-3-one
SMILESCOc1cc(F)cc(Cn2c(CNC(C)CO)nn(-c3ccc(C4CNNC4)cc3)c2=O)c1
InChIInChI=1S/C23H29FN6O3/c1-15(14-31)25-12-22-28-30(20-5-3-17(4-6-20)18-10-26-27-11-18)23(32)29(22)13-16-7-19(24)9-21(8-16)33-2/h3-9,15,18,25-27,31H,10-14H2,1-2H3
InChIKeyGAJLQFRCAHUWCB-UHFFFAOYSA-N
MW456.52 g/mol
LogP0.89
Rot. Bonds9

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

4-[(3-fluoro-5-methoxyphenyl)methyl]-5-[(1-hydroxypropan-2-ylamino)methyl]-2-(4-pyrazolidin-4-ylphenyl)-1,2,4-triazol-3-one (PubChem CID 154826690) has the molecular formula C23H29FN6O3 and a molecular weight of 456.52 g/mol. Its IUPAC name is 4-[(3-fluoro-5-methoxyphenyl)methyl]-5-[(1-hydroxypropan-2-ylamino)methyl]-2-(4-pyrazolidin-4-ylphenyl)-1,2,4-triazol-3-one.

Molecular Properties

Compound Name4-[(3-fluoro-5-methoxyphenyl)methyl]-5-[(1-hydroxypropan-2-ylamino)methyl]-2-(4-pyrazolidin-4-ylphenyl)-1,2,4-triazol-3-one
PubChem CID154826690
Molecular FormulaC23H29FN6O3
Molecular Weight456.52 g/mol
Exact Mass456.23
IUPAC Name4-[(3-fluoro-5-methoxyphenyl)methyl]-5-[(1-hydroxypropan-2-ylamino)methyl]-2-(4-pyrazolidin-4-ylphenyl)-1,2,4-triazol-3-one
SMILESCOc1cc(F)cc(Cn2c(CNC(C)CO)nn(-c3ccc(C4CNNC4)cc3)c2=O)c1
InChIInChI=1S/C23H29FN6O3/c1-15(14-31)25-12-22-28-30(20-5-3-17(4-6-20)18-10-26-27-11-18)23(32)29(22)13-16-7-19(24)9-21(8-16)33-2/h3-9,15,18,25-27,31H,10-14H2,1-2H3
InChIKeyGAJLQFRCAHUWCB-UHFFFAOYSA-N
XLogP0.89
TPSA105.37 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.52
LogP ≤ 50.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-[(3-fluoro-5-methoxyphenyl)methyl]-5-[(1-hydroxypropan-2-ylamino)methyl]-2-(4-pyrazolidin-4-ylphenyl)-1,2,4-triazol-3-one?
The IUPAC name of 4-[(3-fluoro-5-methoxyphenyl)methyl]-5-[(1-hydroxypropan-2-ylamino)methyl]-2-(4-pyrazolidin-4-ylphenyl)-1,2,4-triazol-3-one (CID 154826690) is 4-[(3-fluoro-5-methoxyphenyl)methyl]-5-[(1-hydroxypropan-2-ylamino)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-[(1-hydroxypropan-2-ylamino)methyl]-2-(4-pyrazolidin-4-ylphenyl)-1,2,4-triazol-3-one?
The canonical SMILES for 4-[(3-fluoro-5-methoxyphenyl)methyl]-5-[(1-hydroxypropan-2-ylamino)methyl]-2-(4-pyrazolidin-4-ylphenyl)-1,2,4-triazol-3-one is COc1cc(F)cc(Cn2c(CNC(C)CO)nn(-c3ccc(C4CNNC4)cc3)c2=O)c1.
What is the InChIKey of 4-[(3-fluoro-5-methoxyphenyl)methyl]-5-[(1-hydroxypropan-2-ylamino)methyl]-2-(4-pyrazolidin-4-ylphenyl)-1,2,4-triazol-3-one?
The InChIKey is GAJLQFRCAHUWCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29FN6O3/c1-15(14-31)25-12-22-28-30(20-5-3-17(4-6-20)18-10-26-27-11-18)23(32)29(22)13-16-7-19(24)9-21(8-16)33-2/h3-9,15,18,25-27,31H,10-14H2,1-2H3.
What are the key properties of 4-[(3-fluoro-5-methoxyphenyl)methyl]-5-[(1-hydroxypropan-2-ylamino)methyl]-2-(4-pyrazolidin-4-ylphenyl)-1,2,4-triazol-3-one?
4-[(3-fluoro-5-methoxyphenyl)methyl]-5-[(1-hydroxypropan-2-ylamino)methyl]-2-(4-pyrazolidin-4-ylphenyl)-1,2,4-triazol-3-one has a molecular weight of 456.52 g/mol, XLogP of 0.89, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-fluoro-5-methoxyphenyl)methyl]-5-[(1-hydroxypropan-2-ylamino)methyl]-2-(4-pyrazolidin-4-ylphenyl)-1,2,4-triazol-3-one is sourced from PubChem (CID 154826690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).