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

C20H24ClN3O3 — CID 60507539

IUPAC2-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)ethanone
SMILESCc1nn(-c2ccc(Cl)cc2)c(C)c1CC(=O)N1CCC2(CC1)OCCO2
InChIInChI=1S/C20H24ClN3O3/c1-14-18(15(2)24(22-14)17-5-3-16(21)4-6-17)13-19(25)23-9-7-20(8-10-23)26-11-12-27-20/h3-6H,7-13H2,1-2H3
InChIKeyQKKZPMARFVFXPZ-UHFFFAOYSA-N
MW389.88 g/mol
LogP3.05
Rot. Bonds3

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

2-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)ethanone (PubChem CID 60507539) has the molecular formula C20H24ClN3O3 and a molecular weight of 389.88 g/mol. Its IUPAC name is 2-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)ethanone.

Molecular Properties

Compound Name2-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)ethanone
PubChem CID60507539
Molecular FormulaC20H24ClN3O3
Molecular Weight389.88 g/mol
Exact Mass389.15
IUPAC Name2-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)ethanone
SMILESCc1nn(-c2ccc(Cl)cc2)c(C)c1CC(=O)N1CCC2(CC1)OCCO2
InChIInChI=1S/C20H24ClN3O3/c1-14-18(15(2)24(22-14)17-5-3-16(21)4-6-17)13-19(25)23-9-7-20(8-10-23)26-11-12-27-20/h3-6H,7-13H2,1-2H3
InChIKeyQKKZPMARFVFXPZ-UHFFFAOYSA-N
XLogP3.05
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.88
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]-1-(2,2-dimethylmorpholin-4-yl)ethanone
CID 86998388
1-[2-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]-3-fluoropyrrolidine-3-carboxylic acid
CID 119258314
3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)propan-1-one
CID 43057713
2-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]-1-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]ethanone
CID 112830572
4-[2-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]morpholine-2-carboxylic acid
CID 119238963
2-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]-1-[4-(2-hydroxybenzoyl)piperazin-1-yl]ethanone
CID 55850486
2-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]-1-[4-(2-hydroxyphenyl)piperazin-1-yl]ethanone
CID 55825023
2-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]-1-[4-(3-fluoro-4-methylbenzoyl)piperazin-1-yl]ethanone
CID 55879926
(3S)-1-[2-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]piperidine-3-carboxylic acid
CID 119173627
1-[3-(1-aminoethyl)piperidin-1-yl]-2-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]ethanone
CID 119595105
2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-1-thiomorpholin-4-ylethanone
CID 56815935
2-[5-(4-chlorophenyl)-1,2-oxazol-3-yl]-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)ethanone
CID 110316706

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)ethanone?
The IUPAC name of 2-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)ethanone (CID 60507539) is 2-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)ethanone.
What is the SMILES notation for 2-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)ethanone?
The canonical SMILES for 2-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)ethanone is Cc1nn(-c2ccc(Cl)cc2)c(C)c1CC(=O)N1CCC2(CC1)OCCO2.
What is the InChIKey of 2-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)ethanone?
The InChIKey is QKKZPMARFVFXPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24ClN3O3/c1-14-18(15(2)24(22-14)17-5-3-16(21)4-6-17)13-19(25)23-9-7-20(8-10-23)26-11-12-27-20/h3-6H,7-13H2,1-2H3.
What are the key properties of 2-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)ethanone?
2-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)ethanone has a molecular weight of 389.88 g/mol, XLogP of 3.05, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)ethanone is sourced from PubChem (CID 60507539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).