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

C24H25ClFN3O3 — CID 46030355

IUPAC1-[3-(4-chlorophenyl)-5-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)ethanone
SMILESO=C(CN1CCC2(CC1)OCCO2)N1N=C(c2ccccc2F)CC1c1ccc(Cl)cc1
InChIInChI=1S/C24H25ClFN3O3/c25-18-7-5-17(6-8-18)22-15-21(19-3-1-2-4-20(19)26)27-29(22)23(30)16-28-11-9-24(10-12-28)31-13-14-32-24/h1-8,22H,9-16H2
InChIKeyCPSJWWZWWAFSHL-UHFFFAOYSA-N
MW457.93 g/mol
LogP4.00
Rot. Bonds4

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

1-[3-(4-chlorophenyl)-5-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)ethanone (PubChem CID 46030355) has the molecular formula C24H25ClFN3O3 and a molecular weight of 457.93 g/mol. Its IUPAC name is 1-[3-(4-chlorophenyl)-5-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)ethanone.

Molecular Properties

Compound Name1-[3-(4-chlorophenyl)-5-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)ethanone
PubChem CID46030355
Molecular FormulaC24H25ClFN3O3
Molecular Weight457.93 g/mol
Exact Mass457.16
IUPAC Name1-[3-(4-chlorophenyl)-5-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)ethanone
SMILESO=C(CN1CCC2(CC1)OCCO2)N1N=C(c2ccccc2F)CC1c1ccc(Cl)cc1
InChIInChI=1S/C24H25ClFN3O3/c25-18-7-5-17(6-8-18)22-15-21(19-3-1-2-4-20(19)26)27-29(22)23(30)16-28-11-9-24(10-12-28)31-13-14-32-24/h1-8,22H,9-16H2
InChIKeyCPSJWWZWWAFSHL-UHFFFAOYSA-N
XLogP4.00
TPSA54.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.93
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

6-(4-chlorophenyl)-2-[2-(1,4-dioxa-8-azaspiro[4.5]dec-8-yl)-2-oxoethyl]pyridazin-3(2H)-one
CID 4423280
1-[3-(2-Chlorophenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-morpholin-4-ylethanone
CID 46029788
1-[3,5-Bis(2-chlorophenyl)-4,5-dihydro-1H-pyrazol-1-YL]-2-(morpholin-4-YL)ethan-1-one
CID 46029813
1-[5-(4-Chlorophenyl)-3-(3-methylphenyl)-4,5-dihydro-1H-pyrazol-1-YL]-2-(morpholin-4-YL)ethan-1-one
CID 46031323
1-[3-(4-Chlorophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-morpholin-4-ylethanone
CID 46154160
6-(4-Chlorophenyl)-2-[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-oxoethyl]-4,5-dihydropyridazin-3-one
CID 122176498
1-[3-(2-Chlorophenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-pyrrolidin-1-ylethanone
CID 42844482
1-[5-(2-Chlorophenyl)-3-(4-fluorophenyl)-4,5-dihydro-1H-pyrazol-1-YL]-2-(2-methylpiperidin-1-YL)ethan-1-one
CID 46029793
Ethyl 1-{2-[5-(2-chlorophenyl)-3-(4-fluorophenyl)-4,5-dihydro-1H-pyrazol-1-YL]-2-oxoethyl}piperidine-4-carboxylate
CID 46029794
Ethyl 1-[2-[3-(4-chlorophenyl)-5-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-4-carboxylate
CID 46029867
2-(4-Acetylpiperazin-1-yl)-1-[3-(4-chlorophenyl)-5-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 46029868
1-[5-(2-Chlorophenyl)-3-(4-fluorophenyl)-4,5-dihydro-1H-pyrazol-1-YL]-2-{1,4-dioxa-8-azaspiro[4.5]decan-8-YL}ethan-1-one
CID 46030342

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-chlorophenyl)-5-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)ethanone?
The IUPAC name of 1-[3-(4-chlorophenyl)-5-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)ethanone (CID 46030355) is 1-[3-(4-chlorophenyl)-5-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)ethanone.
What is the SMILES notation for 1-[3-(4-chlorophenyl)-5-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)ethanone?
The canonical SMILES for 1-[3-(4-chlorophenyl)-5-(2-fluorophenyl)-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(c2ccccc2F)CC1c1ccc(Cl)cc1.
What is the InChIKey of 1-[3-(4-chlorophenyl)-5-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)ethanone?
The InChIKey is CPSJWWZWWAFSHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClFN3O3/c25-18-7-5-17(6-8-18)22-15-21(19-3-1-2-4-20(19)26)27-29(22)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 1-[3-(4-chlorophenyl)-5-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)ethanone?
1-[3-(4-chlorophenyl)-5-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)ethanone has a molecular weight of 457.93 g/mol, XLogP of 4.00, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-chlorophenyl)-5-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)ethanone is sourced from PubChem (CID 46030355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).