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

C27H31N3O5 — CID 93228098

IUPAC1-[(3R)-3-(1,3-benzodioxol-5-yl)-5-(2,4-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)ethanone
SMILESCc1ccc(C2=NN(C(=O)CN3CCC4(CC3)OCCO4)[C@@H](c3ccc4c(c3)OCO4)C2)c(C)c1
InChIInChI=1S/C27H31N3O5/c1-18-3-5-21(19(2)13-18)22-15-23(20-4-6-24-25(14-20)33-17-32-24)30(28-22)26(31)16-29-9-7-27(8-10-29)34-11-12-35-27/h3-6,13-14,23H,7-12,15-17H2,1-2H3/t23-/m1/s1
InChIKeyYLUZVBBIAUFSBM-HSZRJFAPSA-N
MW477.56 g/mol
LogP3.55
Rot. Bonds4

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

1-[(3R)-3-(1,3-benzodioxol-5-yl)-5-(2,4-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)ethanone (PubChem CID 93228098) has the molecular formula C27H31N3O5 and a molecular weight of 477.56 g/mol. Its IUPAC name is 1-[(3R)-3-(1,3-benzodioxol-5-yl)-5-(2,4-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)ethanone.

Molecular Properties

Compound Name1-[(3R)-3-(1,3-benzodioxol-5-yl)-5-(2,4-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)ethanone
PubChem CID93228098
Molecular FormulaC27H31N3O5
Molecular Weight477.56 g/mol
Exact Mass477.23
IUPAC Name1-[(3R)-3-(1,3-benzodioxol-5-yl)-5-(2,4-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)ethanone
SMILESCc1ccc(C2=NN(C(=O)CN3CCC4(CC3)OCCO4)[C@@H](c3ccc4c(c3)OCO4)C2)c(C)c1
InChIInChI=1S/C27H31N3O5/c1-18-3-5-21(19(2)13-18)22-15-23(20-4-6-24-25(14-20)33-17-32-24)30(28-22)26(31)16-29-9-7-27(8-10-29)34-11-12-35-27/h3-6,13-14,23H,7-12,15-17H2,1-2H3/t23-/m1/s1
InChIKeyYLUZVBBIAUFSBM-HSZRJFAPSA-N
XLogP3.55
TPSA72.83 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.56
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

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Related Compounds

1-[(3R)-3-(1,3-benzodioxol-5-yl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)ethanone
CID 93227914
ethyl 1-[2-[(3R)-3-(1,3-benzodioxol-5-yl)-5-(2,4-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-4-carboxylate
CID 93230024
1-[3-(1,3-benzodioxol-5-yl)-5-(2,5-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-2-(4-ethylpiperazin-1-yl)ethanone
CID 46031553
1-[3-(1,3-benzodioxol-5-yl)-5-(2,5-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-2-(4-methylpiperazin-1-yl)ethanone
CID 42845230
1-[(3S)-3-(1,3-benzodioxol-5-yl)-5-(3-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)ethanone
CID 93228105
1-[(3R)-5-(2,5-dimethylphenyl)-3-(3-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)ethanone
CID 93227974
1-[(3R)-3-(2,5-dimethoxyphenyl)-5-(2,4-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)ethanone
CID 93227906
1-[(3S)-5-(2,4-dimethylphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-pyrrolidin-1-ylethanone
CID 93228328
1-[5-(2,4-dimethylphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-(4-ethylpiperazin-1-yl)ethanone
CID 46030748
1-[(3R)-3-(2-chlorophenyl)-5-(2,5-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)ethanone
CID 93227828
2-(4-acetylpiperazin-1-yl)-1-[3-(1,3-benzodioxol-5-yl)-5-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 42682779
1-[(3R)-3-(1,3-benzodioxol-5-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-(4-benzylpiperidin-1-yl)ethanone
CID 93228999

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-(1,3-benzodioxol-5-yl)-5-(2,4-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)ethanone?
The IUPAC name of 1-[(3R)-3-(1,3-benzodioxol-5-yl)-5-(2,4-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)ethanone (CID 93228098) is 1-[(3R)-3-(1,3-benzodioxol-5-yl)-5-(2,4-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)ethanone.
What is the SMILES notation for 1-[(3R)-3-(1,3-benzodioxol-5-yl)-5-(2,4-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)ethanone?
The canonical SMILES for 1-[(3R)-3-(1,3-benzodioxol-5-yl)-5-(2,4-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)ethanone is Cc1ccc(C2=NN(C(=O)CN3CCC4(CC3)OCCO4)[C@@H](c3ccc4c(c3)OCO4)C2)c(C)c1.
What is the InChIKey of 1-[(3R)-3-(1,3-benzodioxol-5-yl)-5-(2,4-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)ethanone?
The InChIKey is YLUZVBBIAUFSBM-HSZRJFAPSA-N. The full InChI is InChI=1S/C27H31N3O5/c1-18-3-5-21(19(2)13-18)22-15-23(20-4-6-24-25(14-20)33-17-32-24)30(28-22)26(31)16-29-9-7-27(8-10-29)34-11-12-35-27/h3-6,13-14,23H,7-12,15-17H2,1-2H3/t23-/m1/s1.
What are the key properties of 1-[(3R)-3-(1,3-benzodioxol-5-yl)-5-(2,4-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)ethanone?
1-[(3R)-3-(1,3-benzodioxol-5-yl)-5-(2,4-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)ethanone has a molecular weight of 477.56 g/mol, XLogP of 3.55, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-3-(1,3-benzodioxol-5-yl)-5-(2,4-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)ethanone is sourced from PubChem (CID 93228098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).