ethyl 4-benzyl-1-[(3-pyrazol-1-ylphenyl)methyl]piperidine-4-carboxylate

C25H29N3O2 — CID 42593773

IUPACethyl 4-benzyl-1-[(3-pyrazol-1-ylphenyl)methyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1(Cc2ccccc2)CCN(Cc2cccc(-n3cccn3)c2)CC1
InChIInChI=1S/C25H29N3O2/c1-2-30-24(29)25(19-21-8-4-3-5-9-21)12-16-27(17-13-25)20-22-10-6-11-23(18-22)28-15-7-14-26-28/h3-11,14-15,18H,2,12-13,16-17,19-20H2,1H3
InChIKeyOKARRFNWDDKAGJ-UHFFFAOYSA-N
MW403.53 g/mol
LogP4.26
Rot. Bonds7

About ethyl 4-benzyl-1-[(3-pyrazol-1-ylphenyl)methyl]piperidine-4-carboxylate

ethyl 4-benzyl-1-[(3-pyrazol-1-ylphenyl)methyl]piperidine-4-carboxylate (PubChem CID 42593773) has the molecular formula C25H29N3O2 and a molecular weight of 403.53 g/mol. Its IUPAC name is ethyl 4-benzyl-1-[(3-pyrazol-1-ylphenyl)methyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 4-benzyl-1-[(3-pyrazol-1-ylphenyl)methyl]piperidine-4-carboxylate
PubChem CID42593773
Molecular FormulaC25H29N3O2
Molecular Weight403.53 g/mol
Exact Mass403.23
IUPAC Nameethyl 4-benzyl-1-[(3-pyrazol-1-ylphenyl)methyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1(Cc2ccccc2)CCN(Cc2cccc(-n3cccn3)c2)CC1
InChIInChI=1S/C25H29N3O2/c1-2-30-24(29)25(19-21-8-4-3-5-9-21)12-16-27(17-13-25)20-22-10-6-11-23(18-22)28-15-7-14-26-28/h3-11,14-15,18H,2,12-13,16-17,19-20H2,1H3
InChIKeyOKARRFNWDDKAGJ-UHFFFAOYSA-N
XLogP4.26
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.53
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 1-[(3-acetylphenyl)methyl]-4-benzylpiperidine-4-carboxylate
CID 26411542
ethyl 4-[(3-fluorophenyl)methyl]-1-(pyridin-4-ylmethyl)piperidine-4-carboxylate
CID 42193901
ethyl 1-benzylcyclopropane-1-carboxylate
CID 12619318
methyl (2S)-2-hydroxy-2-[1-[(3-pyrazol-1-ylphenyl)methyl]piperidin-4-yl]acetate
CID 97151791
ethyl 1-benzyl-3-ethylpyrrolidine-3-carboxylate
CID 59511336
ethyl 1-(naphthalen-2-ylmethyl)-4-(2-phenylethyl)piperidine-4-carboxylate
CID 10024006
ethyl 4-(2-phenoxyethyl)-1-[(1-phenylpyrazol-4-yl)methyl]piperidine-4-carboxylate
CID 25454150
3-methyl-8-[(3-pyrazol-1-ylphenyl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 70729618
ethyl 1-benzyl-3-(fluoromethyl)pyrrolidine-3-carboxylate
CID 54443836
ethyl 2-hydroxy-3-(3-pyrazol-1-ylphenyl)propanoate
CID 137463417
ethyl 1-[(3-hydroxyphenyl)methyl]-4-[[3-(4-methylphenyl)-1,2-oxazol-5-yl]methyl]piperidine-4-carboxylate
CID 95853617
ethyl 1-(2,1,3-benzoxadiazol-5-ylmethyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylate
CID 25446091

Frequently Asked Questions

What is the IUPAC name of ethyl 4-benzyl-1-[(3-pyrazol-1-ylphenyl)methyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 4-benzyl-1-[(3-pyrazol-1-ylphenyl)methyl]piperidine-4-carboxylate (CID 42593773) is ethyl 4-benzyl-1-[(3-pyrazol-1-ylphenyl)methyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 4-benzyl-1-[(3-pyrazol-1-ylphenyl)methyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 4-benzyl-1-[(3-pyrazol-1-ylphenyl)methyl]piperidine-4-carboxylate is CCOC(=O)C1(Cc2ccccc2)CCN(Cc2cccc(-n3cccn3)c2)CC1.
What is the InChIKey of ethyl 4-benzyl-1-[(3-pyrazol-1-ylphenyl)methyl]piperidine-4-carboxylate?
The InChIKey is OKARRFNWDDKAGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O2/c1-2-30-24(29)25(19-21-8-4-3-5-9-21)12-16-27(17-13-25)20-22-10-6-11-23(18-22)28-15-7-14-26-28/h3-11,14-15,18H,2,12-13,16-17,19-20H2,1H3.
What are the key properties of ethyl 4-benzyl-1-[(3-pyrazol-1-ylphenyl)methyl]piperidine-4-carboxylate?
ethyl 4-benzyl-1-[(3-pyrazol-1-ylphenyl)methyl]piperidine-4-carboxylate has a molecular weight of 403.53 g/mol, XLogP of 4.26, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-benzyl-1-[(3-pyrazol-1-ylphenyl)methyl]piperidine-4-carboxylate is sourced from PubChem (CID 42593773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).