ethyl 1-[2-[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetyl]oxyacetyl]piperidine-4-carboxylate

C23H29N3O5 — CID 8628629

IUPACethyl 1-[2-[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetyl]oxyacetyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)COC(=O)Cc2c(C)nn(-c3ccccc3)c2C)CC1
InChIInChI=1S/C23H29N3O5/c1-4-30-23(29)18-10-12-25(13-11-18)21(27)15-31-22(28)14-20-16(2)24-26(17(20)3)19-8-6-5-7-9-19/h5-9,18H,4,10-15H2,1-3H3
InChIKeyXJOLBWLQIIHQEJ-UHFFFAOYSA-N
MW427.50 g/mol
LogP2.38
Rot. Bonds7

About ethyl 1-[2-[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetyl]oxyacetyl]piperidine-4-carboxylate

ethyl 1-[2-[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetyl]oxyacetyl]piperidine-4-carboxylate (PubChem CID 8628629) has the molecular formula C23H29N3O5 and a molecular weight of 427.50 g/mol. Its IUPAC name is ethyl 1-[2-[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetyl]oxyacetyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetyl]oxyacetyl]piperidine-4-carboxylate
PubChem CID8628629
Molecular FormulaC23H29N3O5
Molecular Weight427.50 g/mol
Exact Mass427.21
IUPAC Nameethyl 1-[2-[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetyl]oxyacetyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)COC(=O)Cc2c(C)nn(-c3ccccc3)c2C)CC1
InChIInChI=1S/C23H29N3O5/c1-4-30-23(29)18-10-12-25(13-11-18)21(27)15-31-22(28)14-20-16(2)24-26(17(20)3)19-8-6-5-7-9-19/h5-9,18H,4,10-15H2,1-3H3
InChIKeyXJOLBWLQIIHQEJ-UHFFFAOYSA-N
XLogP2.38
TPSA90.73 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.50
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[2-(azepan-1-yl)-2-oxoethyl] 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetate
CID 8628662
(2-morpholin-4-yl-2-oxoethyl) 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetate
CID 8628593
[2-[cyclohexyl(methyl)amino]-2-oxoethyl] 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetate
CID 8628994
1-(4-aminopiperidin-1-yl)-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)ethanone;hydrochloride
CID 119376663
2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-1-(4-methoxypiperidin-1-yl)ethanone
CID 56810569
2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-1-[(3S,4S)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]ethanone
CID 133138621
ethyl 1-(5-chloro-3-methyl-1-phenylpyrazole-4-carbonyl)piperidine-4-carboxylate
CID 4808931
2-[1-[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetyl]piperidin-4-yl]acetic acid
CID 119177850
ethyl 1-[2-(3,7-dimethyl-4-oxo-2-phenylpyrazolo[3,4-d]pyridazin-5-yl)acetyl]piperidine-4-carboxylate
CID 53090714
[2-oxo-2-(propylamino)ethyl] 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetate
CID 8629414
[2-(4-ethylphenyl)-2-oxoethyl] 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetate
CID 8629128
1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)ethanone
CID 119487044

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetyl]oxyacetyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[2-[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetyl]oxyacetyl]piperidine-4-carboxylate (CID 8628629) is ethyl 1-[2-[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetyl]oxyacetyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[2-[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetyl]oxyacetyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[2-[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetyl]oxyacetyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(C(=O)COC(=O)Cc2c(C)nn(-c3ccccc3)c2C)CC1.
What is the InChIKey of ethyl 1-[2-[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetyl]oxyacetyl]piperidine-4-carboxylate?
The InChIKey is XJOLBWLQIIHQEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O5/c1-4-30-23(29)18-10-12-25(13-11-18)21(27)15-31-22(28)14-20-16(2)24-26(17(20)3)19-8-6-5-7-9-19/h5-9,18H,4,10-15H2,1-3H3.
What are the key properties of ethyl 1-[2-[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetyl]oxyacetyl]piperidine-4-carboxylate?
ethyl 1-[2-[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetyl]oxyacetyl]piperidine-4-carboxylate has a molecular weight of 427.50 g/mol, XLogP of 2.38, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetyl]oxyacetyl]piperidine-4-carboxylate is sourced from PubChem (CID 8628629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).