ethyl 1-[3-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl]piperidine-4-carboxylate

C21H27N3O3 — CID 39891416

IUPACethyl 1-[3-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)c2cccc(Cn3nc(C)cc3C)c2)CC1
InChIInChI=1S/C21H27N3O3/c1-4-27-21(26)18-8-10-23(11-9-18)20(25)19-7-5-6-17(13-19)14-24-16(3)12-15(2)22-24/h5-7,12-13,18H,4,8-11,14H2,1-3H3
InChIKeyCNEGBCGBMJOBMF-UHFFFAOYSA-N
MW369.47 g/mol
LogP2.96
Rot. Bonds5

About ethyl 1-[3-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl]piperidine-4-carboxylate

ethyl 1-[3-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl]piperidine-4-carboxylate (PubChem CID 39891416) has the molecular formula C21H27N3O3 and a molecular weight of 369.47 g/mol. Its IUPAC name is ethyl 1-[3-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[3-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl]piperidine-4-carboxylate
PubChem CID39891416
Molecular FormulaC21H27N3O3
Molecular Weight369.47 g/mol
Exact Mass369.21
IUPAC Nameethyl 1-[3-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)c2cccc(Cn3nc(C)cc3C)c2)CC1
InChIInChI=1S/C21H27N3O3/c1-4-27-21(26)18-8-10-23(11-9-18)20(25)19-7-5-6-17(13-19)14-24-16(3)12-15(2)22-24/h5-7,12-13,18H,4,8-11,14H2,1-3H3
InChIKeyCNEGBCGBMJOBMF-UHFFFAOYSA-N
XLogP2.96
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.47
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(4-aminopiperidin-1-yl)-[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]methanone;hydrochloride
CID 119374195
[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-[4-(ethylaminomethyl)piperidin-1-yl]methanone
CID 119645620
[(3R)-3-aminopyrrolidin-1-yl]-[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]methanone
CID 119410639
[(3R)-3-aminopyrrolidin-1-yl]-[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]methanone;hydrochloride
CID 119410638
ethyl 1-[3-(chloromethyl)benzoyl]piperidine-4-carboxylate
CID 43156402
[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-morpholin-4-ylmethanone
CID 35324290
2-[1-[3-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl]pyrrolidin-3-yl]acetamide
CID 131961725
ethyl 1-[3-[(3-hydroxyphenyl)methyl]benzoyl]piperidine-4-carboxylate
CID 143311863
(3R)-1-[3-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl]piperidine-3-carboxylic acid
CID 124576726
1-[4-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl]piperidine-4-carboxamide
CID 48981094
[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-[(2S)-2-methylpiperidin-1-yl]methanone
CID 95155111
1-[3-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl]-5-methylpiperidine-3-carboxylic acid
CID 122118440

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[3-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[3-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl]piperidine-4-carboxylate (CID 39891416) is ethyl 1-[3-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[3-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[3-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(C(=O)c2cccc(Cn3nc(C)cc3C)c2)CC1.
What is the InChIKey of ethyl 1-[3-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl]piperidine-4-carboxylate?
The InChIKey is CNEGBCGBMJOBMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O3/c1-4-27-21(26)18-8-10-23(11-9-18)20(25)19-7-5-6-17(13-19)14-24-16(3)12-15(2)22-24/h5-7,12-13,18H,4,8-11,14H2,1-3H3.
What are the key properties of ethyl 1-[3-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl]piperidine-4-carboxylate?
ethyl 1-[3-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl]piperidine-4-carboxylate has a molecular weight of 369.47 g/mol, XLogP of 2.96, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[3-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl]piperidine-4-carboxylate is sourced from PubChem (CID 39891416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).