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

C26H30FN3O4 — CID 93227836

IUPAC2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-1-[(3R)-3-(4-ethoxyphenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]ethanone
SMILESCCOc1ccc([C@H]2CC(c3ccc(F)cc3)=NN2C(=O)CN2CCC3(CC2)OCCO3)cc1
InChIInChI=1S/C26H30FN3O4/c1-2-32-22-9-5-20(6-10-22)24-17-23(19-3-7-21(27)8-4-19)28-30(24)25(31)18-29-13-11-26(12-14-29)33-15-16-34-26/h3-10,24H,2,11-18H2,1H3/t24-/m1/s1
InChIKeyVPRCVVMTLJBGEW-XMMPIXPASA-N
MW467.54 g/mol
LogP3.74
Rot. Bonds6

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

2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-1-[(3R)-3-(4-ethoxyphenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]ethanone (PubChem CID 93227836) has the molecular formula C26H30FN3O4 and a molecular weight of 467.54 g/mol. Its IUPAC name is 2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-1-[(3R)-3-(4-ethoxyphenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]ethanone.

Molecular Properties

Compound Name2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-1-[(3R)-3-(4-ethoxyphenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]ethanone
PubChem CID93227836
Molecular FormulaC26H30FN3O4
Molecular Weight467.54 g/mol
Exact Mass467.22
IUPAC Name2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-1-[(3R)-3-(4-ethoxyphenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]ethanone
SMILESCCOc1ccc([C@H]2CC(c3ccc(F)cc3)=NN2C(=O)CN2CCC3(CC2)OCCO3)cc1
InChIInChI=1S/C26H30FN3O4/c1-2-32-22-9-5-20(6-10-22)24-17-23(19-3-7-21(27)8-4-19)28-30(24)25(31)18-29-13-11-26(12-14-29)33-15-16-34-26/h3-10,24H,2,11-18H2,1H3/t24-/m1/s1
InChIKeyVPRCVVMTLJBGEW-XMMPIXPASA-N
XLogP3.74
TPSA63.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.54
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Related Compounds

1-[(3S)-3-(4-ethoxyphenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-(4-ethylpiperazin-1-yl)ethanone
CID 93228572
1-[3-(2,4-dimethoxyphenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)ethanone
CID 46030500
1-[3,5-bis(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-(4-ethylpiperazin-1-yl)ethanone
CID 46029935
1-[(3R)-3,5-bis(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-(4-ethylpiperazin-1-yl)ethanone
CID 93226812
2-(4-ethylpiperazin-1-yl)-1-[(3S)-3-(4-fluorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 93226831
1-[3-(2-chlorophenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)ethanone
CID 46030342
1-[3-(4-ethoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-pyrrolidin-1-ylethanone
CID 46030908
2-(4-acetylpiperazin-1-yl)-1-[5-(4-fluorophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 46029892
1-[(3R)-3,5-bis(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-(4-methylpiperidin-1-yl)ethanone
CID 93226824
1-[(3R)-3-(4-ethoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-(4-ethylpiperazin-1-yl)ethanone
CID 93228675
1-[(3S)-5-(4-fluorophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-piperidin-1-ylethanone
CID 93226712
1-[5-(4-fluorophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-piperidin-1-ylethanone
CID 46029888

Frequently Asked Questions

What is the IUPAC name of 2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-1-[(3R)-3-(4-ethoxyphenyl)-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-[(3R)-3-(4-ethoxyphenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]ethanone (CID 93227836) is 2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-1-[(3R)-3-(4-ethoxyphenyl)-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-[(3R)-3-(4-ethoxyphenyl)-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-[(3R)-3-(4-ethoxyphenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]ethanone is CCOc1ccc([C@H]2CC(c3ccc(F)cc3)=NN2C(=O)CN2CCC3(CC2)OCCO3)cc1.
What is the InChIKey of 2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-1-[(3R)-3-(4-ethoxyphenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]ethanone?
The InChIKey is VPRCVVMTLJBGEW-XMMPIXPASA-N. The full InChI is InChI=1S/C26H30FN3O4/c1-2-32-22-9-5-20(6-10-22)24-17-23(19-3-7-21(27)8-4-19)28-30(24)25(31)18-29-13-11-26(12-14-29)33-15-16-34-26/h3-10,24H,2,11-18H2,1H3/t24-/m1/s1.
What are the key properties of 2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-1-[(3R)-3-(4-ethoxyphenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]ethanone?
2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-1-[(3R)-3-(4-ethoxyphenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]ethanone has a molecular weight of 467.54 g/mol, XLogP of 3.74, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-1-[(3R)-3-(4-ethoxyphenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]ethanone is sourced from PubChem (CID 93227836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).