2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-1-[3-(2-fluorophenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]ethanone

C24H25F2N3O3 — CID 46030389

IUPAC2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-1-[3-(2-fluorophenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]ethanone
SMILESO=C(CN1CCC2(CC1)OCCO2)N1N=C(c2ccc(F)cc2)CC1c1ccccc1F
InChIInChI=1S/C24H25F2N3O3/c25-18-7-5-17(6-8-18)21-15-22(19-3-1-2-4-20(19)26)29(27-21)23(30)16-28-11-9-24(10-12-28)31-13-14-32-24/h1-8,22H,9-16H2
InChIKeyUWMRMJQIJRQANU-UHFFFAOYSA-N
MW441.48 g/mol
LogP3.48
Rot. Bonds4

About 2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-1-[3-(2-fluorophenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]ethanone

2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-1-[3-(2-fluorophenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]ethanone (PubChem CID 46030389) has the molecular formula C24H25F2N3O3 and a molecular weight of 441.48 g/mol. Its IUPAC name is 2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-1-[3-(2-fluorophenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]ethanone.

Molecular Properties

Compound Name2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-1-[3-(2-fluorophenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]ethanone
PubChem CID46030389
Molecular FormulaC24H25F2N3O3
Molecular Weight441.48 g/mol
Exact Mass441.19
IUPAC Name2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-1-[3-(2-fluorophenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]ethanone
SMILESO=C(CN1CCC2(CC1)OCCO2)N1N=C(c2ccc(F)cc2)CC1c1ccccc1F
InChIInChI=1S/C24H25F2N3O3/c25-18-7-5-17(6-8-18)21-15-22(19-3-1-2-4-20(19)26)29(27-21)23(30)16-28-11-9-24(10-12-28)31-13-14-32-24/h1-8,22H,9-16H2
InChIKeyUWMRMJQIJRQANU-UHFFFAOYSA-N
XLogP3.48
TPSA54.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.48
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-1-[3-(2-fluorophenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]ethanone?
The IUPAC name of 2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-1-[3-(2-fluorophenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]ethanone (CID 46030389) is 2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-1-[3-(2-fluorophenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]ethanone.
What is the SMILES notation for 2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-1-[3-(2-fluorophenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]ethanone?
The canonical SMILES for 2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-1-[3-(2-fluorophenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]ethanone is O=C(CN1CCC2(CC1)OCCO2)N1N=C(c2ccc(F)cc2)CC1c1ccccc1F.
What is the InChIKey of 2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-1-[3-(2-fluorophenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]ethanone?
The InChIKey is UWMRMJQIJRQANU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F2N3O3/c25-18-7-5-17(6-8-18)21-15-22(19-3-1-2-4-20(19)26)29(27-21)23(30)16-28-11-9-24(10-12-28)31-13-14-32-24/h1-8,22H,9-16H2.
What are the key properties of 2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-1-[3-(2-fluorophenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]ethanone?
2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-1-[3-(2-fluorophenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]ethanone has a molecular weight of 441.48 g/mol, XLogP of 3.48, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-1-[3-(2-fluorophenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]ethanone is sourced from PubChem (CID 46030389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).