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

C25H27N3O4 — CID 3983305

IUPAC1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[3-(4-methoxyphenyl)-1-(4-methylphenyl)pyrazol-5-yl]methanone
SMILESCOc1ccc(-c2cc(C(=O)N3CCC4(CC3)OCCO4)n(-c3ccc(C)cc3)n2)cc1
InChIInChI=1S/C25H27N3O4/c1-18-3-7-20(8-4-18)28-23(17-22(26-28)19-5-9-21(30-2)10-6-19)24(29)27-13-11-25(12-14-27)31-15-16-32-25/h3-10,17H,11-16H2,1-2H3
InChIKeySHDLROZMXKMNJT-UHFFFAOYSA-N
MW433.51 g/mol
LogP3.84
Rot. Bonds4

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

1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[3-(4-methoxyphenyl)-1-(4-methylphenyl)pyrazol-5-yl]methanone (PubChem CID 3983305) has the molecular formula C25H27N3O4 and a molecular weight of 433.51 g/mol. Its IUPAC name is 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[3-(4-methoxyphenyl)-1-(4-methylphenyl)pyrazol-5-yl]methanone.

Molecular Properties

Compound Name1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[3-(4-methoxyphenyl)-1-(4-methylphenyl)pyrazol-5-yl]methanone
PubChem CID3983305
Molecular FormulaC25H27N3O4
Molecular Weight433.51 g/mol
Exact Mass433.20
IUPAC Name1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[3-(4-methoxyphenyl)-1-(4-methylphenyl)pyrazol-5-yl]methanone
SMILESCOc1ccc(-c2cc(C(=O)N3CCC4(CC3)OCCO4)n(-c3ccc(C)cc3)n2)cc1
InChIInChI=1S/C25H27N3O4/c1-18-3-7-20(8-4-18)28-23(17-22(26-28)19-5-9-21(30-2)10-6-19)24(29)27-13-11-25(12-14-27)31-15-16-32-25/h3-10,17H,11-16H2,1-2H3
InChIKeySHDLROZMXKMNJT-UHFFFAOYSA-N
XLogP3.84
TPSA65.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.51
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[3-(3,4-dimethylphenyl)-1-(4-fluorophenyl)pyrazol-5-yl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone
CID 3967291
[1-(4-chlorophenyl)-3-phenylpyrazol-5-yl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone
CID 3903246
[1-(4-methoxyphenyl)-3-phenylpyrazol-5-yl]-pyrrolidin-1-ylmethanone
CID 812015
[1-(4-fluorophenyl)-3-(4-methoxyphenyl)pyrazol-5-yl]-piperidin-1-ylmethanone
CID 42755348
[1-(2,5-dimethylphenyl)-3-(4-methoxyphenyl)pyrazol-5-yl]-pyrrolidin-1-ylmethanone
CID 4320538
1-[4-[3-(4-fluorophenyl)-1-(4-methylphenyl)pyrazole-5-carbonyl]piperazin-1-yl]ethanone
CID 5003812
[3-(4-methoxyphenyl)-1-(3-methylphenyl)pyrazol-5-yl]-(4-methylpiperidin-1-yl)methanone
CID 3919711
[1-(4-methylphenyl)-3-phenylpyrazol-5-yl]-piperidin-1-ylmethanone
CID 811995
[(2R,6R)-2,6-dimethylmorpholin-4-yl]-[1-(4-fluorophenyl)-3-(4-methoxyphenyl)pyrazol-5-yl]methanone
CID 7328385
[1-(4-methoxyphenyl)-3-(5-methylfuran-2-yl)pyrazol-5-yl]-piperidin-1-ylmethanone
CID 42761946
(2,6-dimethylmorpholin-4-yl)-[3-(4-methoxyphenyl)-1-phenylpyrazol-5-yl]methanone
CID 42755284
[3-(2,4-dimethoxyphenyl)-1-methylpyrazol-5-yl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone
CID 42759085

Frequently Asked Questions

What is the IUPAC name of 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[3-(4-methoxyphenyl)-1-(4-methylphenyl)pyrazol-5-yl]methanone?
The IUPAC name of 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[3-(4-methoxyphenyl)-1-(4-methylphenyl)pyrazol-5-yl]methanone (CID 3983305) is 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[3-(4-methoxyphenyl)-1-(4-methylphenyl)pyrazol-5-yl]methanone.
What is the SMILES notation for 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[3-(4-methoxyphenyl)-1-(4-methylphenyl)pyrazol-5-yl]methanone?
The canonical SMILES for 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[3-(4-methoxyphenyl)-1-(4-methylphenyl)pyrazol-5-yl]methanone is COc1ccc(-c2cc(C(=O)N3CCC4(CC3)OCCO4)n(-c3ccc(C)cc3)n2)cc1.
What is the InChIKey of 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[3-(4-methoxyphenyl)-1-(4-methylphenyl)pyrazol-5-yl]methanone?
The InChIKey is SHDLROZMXKMNJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O4/c1-18-3-7-20(8-4-18)28-23(17-22(26-28)19-5-9-21(30-2)10-6-19)24(29)27-13-11-25(12-14-27)31-15-16-32-25/h3-10,17H,11-16H2,1-2H3.
What are the key properties of 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[3-(4-methoxyphenyl)-1-(4-methylphenyl)pyrazol-5-yl]methanone?
1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[3-(4-methoxyphenyl)-1-(4-methylphenyl)pyrazol-5-yl]methanone has a molecular weight of 433.51 g/mol, XLogP of 3.84, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[3-(4-methoxyphenyl)-1-(4-methylphenyl)pyrazol-5-yl]methanone is sourced from PubChem (CID 3983305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).