[3-(3,4-dimethylphenyl)-1-(4-fluorophenyl)pyrazol-5-yl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone

C25H26FN3O3 — CID 3967291

IUPAC[3-(3,4-dimethylphenyl)-1-(4-fluorophenyl)pyrazol-5-yl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone
SMILESCc1ccc(-c2cc(C(=O)N3CCC4(CC3)OCCO4)n(-c3ccc(F)cc3)n2)cc1C
InChIInChI=1S/C25H26FN3O3/c1-17-3-4-19(15-18(17)2)22-16-23(29(27-22)21-7-5-20(26)6-8-21)24(30)28-11-9-25(10-12-28)31-13-14-32-25/h3-8,15-16H,9-14H2,1-2H3
InChIKeyWKHLYRUEHFTJJE-UHFFFAOYSA-N
MW435.50 g/mol
LogP4.27
Rot. Bonds3

About [3-(3,4-dimethylphenyl)-1-(4-fluorophenyl)pyrazol-5-yl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone

[3-(3,4-dimethylphenyl)-1-(4-fluorophenyl)pyrazol-5-yl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone (PubChem CID 3967291) has the molecular formula C25H26FN3O3 and a molecular weight of 435.50 g/mol. Its IUPAC name is [3-(3,4-dimethylphenyl)-1-(4-fluorophenyl)pyrazol-5-yl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone.

Molecular Properties

Compound Name[3-(3,4-dimethylphenyl)-1-(4-fluorophenyl)pyrazol-5-yl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone
PubChem CID3967291
Molecular FormulaC25H26FN3O3
Molecular Weight435.50 g/mol
Exact Mass435.20
IUPAC Name[3-(3,4-dimethylphenyl)-1-(4-fluorophenyl)pyrazol-5-yl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone
SMILESCc1ccc(-c2cc(C(=O)N3CCC4(CC3)OCCO4)n(-c3ccc(F)cc3)n2)cc1C
InChIInChI=1S/C25H26FN3O3/c1-17-3-4-19(15-18(17)2)22-16-23(29(27-22)21-7-5-20(26)6-8-21)24(30)28-11-9-25(10-12-28)31-13-14-32-25/h3-8,15-16H,9-14H2,1-2H3
InChIKeyWKHLYRUEHFTJJE-UHFFFAOYSA-N
XLogP4.27
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.50
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[3-(4-methoxyphenyl)-1-(4-methylphenyl)pyrazol-5-yl]methanone
CID 3983305
1-[4-[3-(4-fluorophenyl)-1-(4-methylphenyl)pyrazole-5-carbonyl]piperazin-1-yl]ethanone
CID 5003812
[1-(4-chlorophenyl)-3-phenylpyrazol-5-yl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone
CID 3903246
1,4-dioxa-8-azaspiro[4.5]decan-8-yl-(5-fluoro-2-methylphenyl)methanone
CID 38377681
[3-(3,4-dimethylphenyl)-1-(4-nitrophenyl)pyrazol-5-yl]-piperidin-1-ylmethanone
CID 5030798
(4-ethylpiperazin-4-ium-1-yl)-[3-(4-fluorophenyl)-1-(4-methylphenyl)pyrazol-5-yl]methanone
CID 7249121
N-[1-[4-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)phenyl]-4-(4-fluorophenyl)-3-methylpyrazol-5-yl]acetamide
CID 46334948
[1-(4-fluorophenyl)-3-(4-methoxyphenyl)pyrazol-5-yl]-piperidin-1-ylmethanone
CID 42755348
1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[3-(4-methylphenyl)-1H-pyrazol-5-yl]methanone
CID 20864943
[1-(2,4-dimethylphenyl)-3-(5-methylfuran-2-yl)pyrazol-5-yl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone
CID 5018752
[(2S,6S)-2,6-dimethylmorpholin-4-yl]-[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]methanone
CID 7283540
3-(3,4-dimethylphenyl)-N-(4-fluorophenyl)-1-phenylpyrazole-5-carboxamide
CID 4015371

Frequently Asked Questions

What is the IUPAC name of [3-(3,4-dimethylphenyl)-1-(4-fluorophenyl)pyrazol-5-yl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone?
The IUPAC name of [3-(3,4-dimethylphenyl)-1-(4-fluorophenyl)pyrazol-5-yl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone (CID 3967291) is [3-(3,4-dimethylphenyl)-1-(4-fluorophenyl)pyrazol-5-yl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone.
What is the SMILES notation for [3-(3,4-dimethylphenyl)-1-(4-fluorophenyl)pyrazol-5-yl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone?
The canonical SMILES for [3-(3,4-dimethylphenyl)-1-(4-fluorophenyl)pyrazol-5-yl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone is Cc1ccc(-c2cc(C(=O)N3CCC4(CC3)OCCO4)n(-c3ccc(F)cc3)n2)cc1C.
What is the InChIKey of [3-(3,4-dimethylphenyl)-1-(4-fluorophenyl)pyrazol-5-yl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone?
The InChIKey is WKHLYRUEHFTJJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FN3O3/c1-17-3-4-19(15-18(17)2)22-16-23(29(27-22)21-7-5-20(26)6-8-21)24(30)28-11-9-25(10-12-28)31-13-14-32-25/h3-8,15-16H,9-14H2,1-2H3.
What are the key properties of [3-(3,4-dimethylphenyl)-1-(4-fluorophenyl)pyrazol-5-yl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone?
[3-(3,4-dimethylphenyl)-1-(4-fluorophenyl)pyrazol-5-yl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone has a molecular weight of 435.50 g/mol, XLogP of 4.27, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3,4-dimethylphenyl)-1-(4-fluorophenyl)pyrazol-5-yl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone is sourced from PubChem (CID 3967291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).