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

C24H25Cl2N3O3 — CID 93227625

IUPAC1-[(3S)-3,5-bis(2-chlorophenyl)-3,4-dihydropyrazol-2-yl]-2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)ethanone
SMILESO=C(CN1CCC2(CC1)OCCO2)N1N=C(c2ccccc2Cl)C[C@H]1c1ccccc1Cl
InChIInChI=1S/C24H25Cl2N3O3/c25-19-7-3-1-5-17(19)21-15-22(18-6-2-4-8-20(18)26)29(27-21)23(30)16-28-11-9-24(10-12-28)31-13-14-32-24/h1-8,22H,9-16H2/t22-/m0/s1
InChIKeyXSRXHLDFABBOSZ-QFIPXVFZSA-N
MW474.39 g/mol
LogP4.51
Rot. Bonds4

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

1-[(3S)-3,5-bis(2-chlorophenyl)-3,4-dihydropyrazol-2-yl]-2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)ethanone (PubChem CID 93227625) has the molecular formula C24H25Cl2N3O3 and a molecular weight of 474.39 g/mol. Its IUPAC name is 1-[(3S)-3,5-bis(2-chlorophenyl)-3,4-dihydropyrazol-2-yl]-2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)ethanone.

Molecular Properties

Compound Name1-[(3S)-3,5-bis(2-chlorophenyl)-3,4-dihydropyrazol-2-yl]-2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)ethanone
PubChem CID93227625
Molecular FormulaC24H25Cl2N3O3
Molecular Weight474.39 g/mol
Exact Mass473.13
IUPAC Name1-[(3S)-3,5-bis(2-chlorophenyl)-3,4-dihydropyrazol-2-yl]-2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)ethanone
SMILESO=C(CN1CCC2(CC1)OCCO2)N1N=C(c2ccccc2Cl)C[C@H]1c1ccccc1Cl
InChIInChI=1S/C24H25Cl2N3O3/c25-19-7-3-1-5-17(19)21-15-22(18-6-2-4-8-20(18)26)29(27-21)23(30)16-28-11-9-24(10-12-28)31-13-14-32-24/h1-8,22H,9-16H2/t22-/m0/s1
InChIKeyXSRXHLDFABBOSZ-QFIPXVFZSA-N
XLogP4.51
TPSA54.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.39
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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
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-[(3R)-3-(2-chlorophenyl)-5-(2-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-morpholin-4-ylethanone
CID 93228543
1-[(3S)-3-(2-chlorophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-piperidin-1-ylethanone
CID 93228432
1-[(3R)-3-(2-chlorophenyl)-5-(2,4-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-2-piperidin-1-ylethanone
CID 93228505
1-[3-(2,5-dimethoxyphenyl)-5-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)ethanone
CID 46030409
1-[(3R)-3-(2-chlorophenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-morpholin-4-ylethanone
CID 93228457
1-[(3S)-3-(2-chlorophenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-morpholin-4-ylethanone
CID 93228456
1-[3-(2-chlorophenyl)-5-(2-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-(4-ethylpiperazin-1-yl)ethanone
CID 46030845
2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-1-[3-(2-fluorophenyl)-5-(3-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 46030615
1-[5-(3,4-dimethoxyphenyl)-3-(2-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)ethanone
CID 42844847
1-[3-(2-chlorophenyl)-5-(2-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-(4-methylpiperidin-1-yl)ethanone
CID 46030853

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3,5-bis(2-chlorophenyl)-3,4-dihydropyrazol-2-yl]-2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)ethanone?
The IUPAC name of 1-[(3S)-3,5-bis(2-chlorophenyl)-3,4-dihydropyrazol-2-yl]-2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)ethanone (CID 93227625) is 1-[(3S)-3,5-bis(2-chlorophenyl)-3,4-dihydropyrazol-2-yl]-2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)ethanone.
What is the SMILES notation for 1-[(3S)-3,5-bis(2-chlorophenyl)-3,4-dihydropyrazol-2-yl]-2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)ethanone?
The canonical SMILES for 1-[(3S)-3,5-bis(2-chlorophenyl)-3,4-dihydropyrazol-2-yl]-2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)ethanone is O=C(CN1CCC2(CC1)OCCO2)N1N=C(c2ccccc2Cl)C[C@H]1c1ccccc1Cl.
What is the InChIKey of 1-[(3S)-3,5-bis(2-chlorophenyl)-3,4-dihydropyrazol-2-yl]-2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)ethanone?
The InChIKey is XSRXHLDFABBOSZ-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H25Cl2N3O3/c25-19-7-3-1-5-17(19)21-15-22(18-6-2-4-8-20(18)26)29(27-21)23(30)16-28-11-9-24(10-12-28)31-13-14-32-24/h1-8,22H,9-16H2/t22-/m0/s1.
What are the key properties of 1-[(3S)-3,5-bis(2-chlorophenyl)-3,4-dihydropyrazol-2-yl]-2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)ethanone?
1-[(3S)-3,5-bis(2-chlorophenyl)-3,4-dihydropyrazol-2-yl]-2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)ethanone has a molecular weight of 474.39 g/mol, XLogP of 4.51, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3,5-bis(2-chlorophenyl)-3,4-dihydropyrazol-2-yl]-2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)ethanone is sourced from PubChem (CID 93227625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).