3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)propan-1-one

C21H27N3O3 — CID 43057713

IUPAC3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)propan-1-one
SMILESCc1nn(-c2ccccc2)c(C)c1CCC(=O)N1CCC2(CC1)OCCO2
InChIInChI=1S/C21H27N3O3/c1-16-19(17(2)24(22-16)18-6-4-3-5-7-18)8-9-20(25)23-12-10-21(11-13-23)26-14-15-27-21/h3-7H,8-15H2,1-2H3
InChIKeyLLWNFDFNNAHUTC-UHFFFAOYSA-N
MW369.47 g/mol
LogP2.79
Rot. Bonds4

About 3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)propan-1-one

3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)propan-1-one (PubChem CID 43057713) has the molecular formula C21H27N3O3 and a molecular weight of 369.47 g/mol. Its IUPAC name is 3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)propan-1-one.

Molecular Properties

Compound Name3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)propan-1-one
PubChem CID43057713
Molecular FormulaC21H27N3O3
Molecular Weight369.47 g/mol
Exact Mass369.21
IUPAC Name3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)propan-1-one
SMILESCc1nn(-c2ccccc2)c(C)c1CCC(=O)N1CCC2(CC1)OCCO2
InChIInChI=1S/C21H27N3O3/c1-16-19(17(2)24(22-16)18-6-4-3-5-7-18)8-9-20(25)23-12-10-21(11-13-23)26-14-15-27-21/h3-7H,8-15H2,1-2H3
InChIKeyLLWNFDFNNAHUTC-UHFFFAOYSA-N
XLogP2.79
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.47
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)ethanone
CID 60507539
3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-1-(4-pyridin-1-ium-4-ylpiperazin-1-yl)propan-1-one
CID 9255518
3-(3,5-dimethyl-1-phenylpyrazol-4-yl)propanoic acid
CID 783981
6-[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-oxoethyl]-3,4-dimethyl-2-phenylpyrazolo[3,4-d]pyridazin-7-one
CID 20919658
1-(4-hydroxy-4-phenylpiperidin-1-yl)-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one
CID 74231837
1-[4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]piperazin-1-yl]-4-phenylbutan-1-one
CID 44755829
(3S)-1-[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetyl]-3-methylpyrrolidine-3-carboxylic acid
CID 124698663
2-[3,5-dimethyl-4-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]pyrazol-1-yl]-4-methyl-1H-pyrimidin-6-one
CID 135885880
1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-(2-ethoxyphenyl)propan-1-one
CID 134060202
1-(4-aminopiperidin-1-yl)-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)ethanone;hydrochloride
CID 119376663
3-[5-(2-fluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]-1-morpholin-4-ylpropan-1-one
CID 46043113
1-[4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]piperazin-1-yl]ethanone
CID 19331795

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)propan-1-one?
The IUPAC name of 3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)propan-1-one (CID 43057713) is 3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)propan-1-one.
What is the SMILES notation for 3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)propan-1-one?
The canonical SMILES for 3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)propan-1-one is Cc1nn(-c2ccccc2)c(C)c1CCC(=O)N1CCC2(CC1)OCCO2.
What is the InChIKey of 3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)propan-1-one?
The InChIKey is LLWNFDFNNAHUTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O3/c1-16-19(17(2)24(22-16)18-6-4-3-5-7-18)8-9-20(25)23-12-10-21(11-13-23)26-14-15-27-21/h3-7H,8-15H2,1-2H3.
What are the key properties of 3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)propan-1-one?
3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)propan-1-one has a molecular weight of 369.47 g/mol, XLogP of 2.79, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)propan-1-one is sourced from PubChem (CID 43057713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).