1-[1-[(2S,4R)-4-[[3-(4-chlorophenoxy)phenyl]methoxy]-2-methylpiperidine-1-carbonyl]pyrazol-3-yl]ethanone

C25H26ClN3O4 — CID 159953629

IUPAC1-[1-[(2S,4R)-4-[[3-(4-chlorophenoxy)phenyl]methoxy]-2-methylpiperidine-1-carbonyl]pyrazol-3-yl]ethanone
SMILESCC(=O)c1ccn(C(=O)N2CC[C@@H](OCc3cccc(Oc4ccc(Cl)cc4)c3)C[C@@H]2C)n1
InChIInChI=1S/C25H26ClN3O4/c1-17-14-22(10-12-28(17)25(31)29-13-11-24(27-29)18(2)30)32-16-19-4-3-5-23(15-19)33-21-8-6-20(26)7-9-21/h3-9,11,13,15,17,22H,10,12,14,16H2,1-2H3/t17-,22+/m0/s1
InChIKeyWUSIUANFGUHSLI-HTAPYJJXSA-N
MW467.95 g/mol
LogP5.57
Rot. Bonds6

About 1-[1-[(2S,4R)-4-[[3-(4-chlorophenoxy)phenyl]methoxy]-2-methylpiperidine-1-carbonyl]pyrazol-3-yl]ethanone

1-[1-[(2S,4R)-4-[[3-(4-chlorophenoxy)phenyl]methoxy]-2-methylpiperidine-1-carbonyl]pyrazol-3-yl]ethanone (PubChem CID 159953629) has the molecular formula C25H26ClN3O4 and a molecular weight of 467.95 g/mol. Its IUPAC name is 1-[1-[(2S,4R)-4-[[3-(4-chlorophenoxy)phenyl]methoxy]-2-methylpiperidine-1-carbonyl]pyrazol-3-yl]ethanone.

Molecular Properties

Compound Name1-[1-[(2S,4R)-4-[[3-(4-chlorophenoxy)phenyl]methoxy]-2-methylpiperidine-1-carbonyl]pyrazol-3-yl]ethanone
PubChem CID159953629
Molecular FormulaC25H26ClN3O4
Molecular Weight467.95 g/mol
Exact Mass467.16
IUPAC Name1-[1-[(2S,4R)-4-[[3-(4-chlorophenoxy)phenyl]methoxy]-2-methylpiperidine-1-carbonyl]pyrazol-3-yl]ethanone
SMILESCC(=O)c1ccn(C(=O)N2CC[C@@H](OCc3cccc(Oc4ccc(Cl)cc4)c3)C[C@@H]2C)n1
InChIInChI=1S/C25H26ClN3O4/c1-17-14-22(10-12-28(17)25(31)29-13-11-24(27-29)18(2)30)32-16-19-4-3-5-23(15-19)33-21-8-6-20(26)7-9-21/h3-9,11,13,15,17,22H,10,12,14,16H2,1-2H3/t17-,22+/m0/s1
InChIKeyWUSIUANFGUHSLI-HTAPYJJXSA-N
XLogP5.57
TPSA73.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.95
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[5-[[3-(4-chlorophenoxy)phenyl]methoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazole-3-carboxylic acid
CID 175896749
1-[4-[[3-(4-chlorophenoxy)phenyl]methyl]-2-methylpiperazine-1-carbonyl]pyrazole-3-carboxylic acid
CID 135385076
1-[2-[[3-(4-chlorophenoxy)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazole-3-carboxylic acid
CID 135384092
1-[1-[4-[(4-chloro-3-methylphenyl)methoxy]piperidine-1-carbonyl]pyrazol-3-yl]ethanone
CID 161319932
1-[1-[(2S)-4-[(4-fluoro-3-phenoxyphenyl)methyl]-2-methylpiperazine-1-carbonyl]pyrazol-3-yl]ethanone
CID 163770593
1-[(2R)-4-[[3-(4-fluorophenoxy)phenyl]methyl]-2-methylpiperazine-1-carbonyl]pyrazole-3-carboxylic acid
CID 135384372
1-[4-[[3-(4-chlorophenoxy)phenyl]methyl]piperazine-1-carbonyl]pyrazole-3-carboxamide
CID 146636810
1-[1-[2-[(4-chlorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazol-3-yl]ethanone
CID 158998407
1-[[3-(4-chlorophenoxy)phenyl]methyl]-3-methoxypyrrolidine
CID 74239025
tert-butyl 1-[4-[[3-chloro-5-(4-chlorophenoxy)phenyl]methyl]piperazine-1-carbonyl]pyrazole-3-carboxylate
CID 135384552
N-[1-[2-[[4-(3-acetylpyrazole-1-carbonyl)piperazin-1-yl]methyl]-5-methylphenyl]piperidin-4-yl]acetamide;1-[1-[2-[(3-chloro-5-fluorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazol-3-yl]ethanone;1-[1-[2-[[3-(4-chlorophenoxy)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazol-3-yl]ethanone;1-[1-[4-[[2-(2,5-dimethylpyrrolidin-1-yl)-4-methylphenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[4-[[4-methyl-2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[2-[(3-methylphenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazol-3-yl]ethanone
CID 159627867
1-[(2S)-2-methylpiperidine-1-carbonyl]pyrazole-3-carboxylic acid
CID 146636792

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(2S,4R)-4-[[3-(4-chlorophenoxy)phenyl]methoxy]-2-methylpiperidine-1-carbonyl]pyrazol-3-yl]ethanone?
The IUPAC name of 1-[1-[(2S,4R)-4-[[3-(4-chlorophenoxy)phenyl]methoxy]-2-methylpiperidine-1-carbonyl]pyrazol-3-yl]ethanone (CID 159953629) is 1-[1-[(2S,4R)-4-[[3-(4-chlorophenoxy)phenyl]methoxy]-2-methylpiperidine-1-carbonyl]pyrazol-3-yl]ethanone.
What is the SMILES notation for 1-[1-[(2S,4R)-4-[[3-(4-chlorophenoxy)phenyl]methoxy]-2-methylpiperidine-1-carbonyl]pyrazol-3-yl]ethanone?
The canonical SMILES for 1-[1-[(2S,4R)-4-[[3-(4-chlorophenoxy)phenyl]methoxy]-2-methylpiperidine-1-carbonyl]pyrazol-3-yl]ethanone is CC(=O)c1ccn(C(=O)N2CC[C@@H](OCc3cccc(Oc4ccc(Cl)cc4)c3)C[C@@H]2C)n1.
What is the InChIKey of 1-[1-[(2S,4R)-4-[[3-(4-chlorophenoxy)phenyl]methoxy]-2-methylpiperidine-1-carbonyl]pyrazol-3-yl]ethanone?
The InChIKey is WUSIUANFGUHSLI-HTAPYJJXSA-N. The full InChI is InChI=1S/C25H26ClN3O4/c1-17-14-22(10-12-28(17)25(31)29-13-11-24(27-29)18(2)30)32-16-19-4-3-5-23(15-19)33-21-8-6-20(26)7-9-21/h3-9,11,13,15,17,22H,10,12,14,16H2,1-2H3/t17-,22+/m0/s1.
What are the key properties of 1-[1-[(2S,4R)-4-[[3-(4-chlorophenoxy)phenyl]methoxy]-2-methylpiperidine-1-carbonyl]pyrazol-3-yl]ethanone?
1-[1-[(2S,4R)-4-[[3-(4-chlorophenoxy)phenyl]methoxy]-2-methylpiperidine-1-carbonyl]pyrazol-3-yl]ethanone has a molecular weight of 467.95 g/mol, XLogP of 5.57, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(2S,4R)-4-[[3-(4-chlorophenoxy)phenyl]methoxy]-2-methylpiperidine-1-carbonyl]pyrazol-3-yl]ethanone is sourced from PubChem (CID 159953629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).