ethyl 4-(2-phenoxyethyl)-1-[(1-phenylpyrazol-4-yl)methyl]piperidine-4-carboxylate

C26H31N3O3 — CID 25454150

IUPACethyl 4-(2-phenoxyethyl)-1-[(1-phenylpyrazol-4-yl)methyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1(CCOc2ccccc2)CCN(Cc2cnn(-c3ccccc3)c2)CC1
InChIInChI=1S/C26H31N3O3/c1-2-31-25(30)26(15-18-32-24-11-7-4-8-12-24)13-16-28(17-14-26)20-22-19-27-29(21-22)23-9-5-3-6-10-23/h3-12,19,21H,2,13-18,20H2,1H3
InChIKeyDUFRKIILLAPVCP-UHFFFAOYSA-N
MW433.55 g/mol
LogP4.49
Rot. Bonds9

About ethyl 4-(2-phenoxyethyl)-1-[(1-phenylpyrazol-4-yl)methyl]piperidine-4-carboxylate

ethyl 4-(2-phenoxyethyl)-1-[(1-phenylpyrazol-4-yl)methyl]piperidine-4-carboxylate (PubChem CID 25454150) has the molecular formula C26H31N3O3 and a molecular weight of 433.55 g/mol. Its IUPAC name is ethyl 4-(2-phenoxyethyl)-1-[(1-phenylpyrazol-4-yl)methyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 4-(2-phenoxyethyl)-1-[(1-phenylpyrazol-4-yl)methyl]piperidine-4-carboxylate
PubChem CID25454150
Molecular FormulaC26H31N3O3
Molecular Weight433.55 g/mol
Exact Mass433.24
IUPAC Nameethyl 4-(2-phenoxyethyl)-1-[(1-phenylpyrazol-4-yl)methyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1(CCOc2ccccc2)CCN(Cc2cnn(-c3ccccc3)c2)CC1
InChIInChI=1S/C26H31N3O3/c1-2-31-25(30)26(15-18-32-24-11-7-4-8-12-24)13-16-28(17-14-26)20-22-19-27-29(21-22)23-9-5-3-6-10-23/h3-12,19,21H,2,13-18,20H2,1H3
InChIKeyDUFRKIILLAPVCP-UHFFFAOYSA-N
XLogP4.49
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.55
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl (3S)-1-[(1-ethylpyrazol-4-yl)methyl]-3-(2-phenoxyethyl)piperidine-3-carboxylate
CID 42460285
ethyl 1-[(3-chloro-4-methoxyphenyl)methyl]-4-(2-phenoxyethyl)piperidine-4-carboxylate
CID 70701251
ethyl 1-[(1-methyl-3-phenylpyrazol-4-yl)methyl]-4-(2-phenoxyethyl)piperidine-4-carboxylate
CID 42382034
ethyl 1-[(3-chloro-4-prop-2-enoxyphenyl)methyl]-4-(2-phenoxyethyl)piperidine-4-carboxylate
CID 70701245
ethyl 3-(2-phenoxyethyl)-1-(pyridin-3-ylmethyl)piperidine-3-carboxylate
CID 45229594
ethyl 4-(2-phenoxyethyl)-1-[(2S)-1-pyridin-3-ylpropan-2-yl]piperidine-4-carboxylate
CID 42516933
ethyl (3R)-1-[[4-(2-hydroxyethoxy)phenyl]methyl]-3-(2-phenoxyethyl)piperidine-3-carboxylate
CID 26329598
2-[4-[(1-phenylpyrazol-4-yl)methyl]piperazin-1-yl]acetic acid
CID 119135361
ethyl 4-benzyl-1-[(3-pyrazol-1-ylphenyl)methyl]piperidine-4-carboxylate
CID 42593773
1-[(1-phenylpyrazol-4-yl)methyl]-4-pyrazol-1-ylpiperidine-4-carboxylic acid
CID 56902810
ethyl 1-(naphthalen-2-ylmethyl)-4-(2-phenylethyl)piperidine-4-carboxylate
CID 10024006
ethyl 1-(oxan-4-yl)-4-(2-phenoxyethyl)piperidine-4-carboxylate
CID 42120534

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2-phenoxyethyl)-1-[(1-phenylpyrazol-4-yl)methyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 4-(2-phenoxyethyl)-1-[(1-phenylpyrazol-4-yl)methyl]piperidine-4-carboxylate (CID 25454150) is ethyl 4-(2-phenoxyethyl)-1-[(1-phenylpyrazol-4-yl)methyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 4-(2-phenoxyethyl)-1-[(1-phenylpyrazol-4-yl)methyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 4-(2-phenoxyethyl)-1-[(1-phenylpyrazol-4-yl)methyl]piperidine-4-carboxylate is CCOC(=O)C1(CCOc2ccccc2)CCN(Cc2cnn(-c3ccccc3)c2)CC1.
What is the InChIKey of ethyl 4-(2-phenoxyethyl)-1-[(1-phenylpyrazol-4-yl)methyl]piperidine-4-carboxylate?
The InChIKey is DUFRKIILLAPVCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O3/c1-2-31-25(30)26(15-18-32-24-11-7-4-8-12-24)13-16-28(17-14-26)20-22-19-27-29(21-22)23-9-5-3-6-10-23/h3-12,19,21H,2,13-18,20H2,1H3.
What are the key properties of ethyl 4-(2-phenoxyethyl)-1-[(1-phenylpyrazol-4-yl)methyl]piperidine-4-carboxylate?
ethyl 4-(2-phenoxyethyl)-1-[(1-phenylpyrazol-4-yl)methyl]piperidine-4-carboxylate has a molecular weight of 433.55 g/mol, XLogP of 4.49, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2-phenoxyethyl)-1-[(1-phenylpyrazol-4-yl)methyl]piperidine-4-carboxylate is sourced from PubChem (CID 25454150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).