ethyl 1-[(1-methyl-3-phenylpyrazol-4-yl)methyl]-4-(2-phenoxyethyl)piperidine-4-carboxylate

C27H33N3O3 — CID 42382034

IUPACethyl 1-[(1-methyl-3-phenylpyrazol-4-yl)methyl]-4-(2-phenoxyethyl)piperidine-4-carboxylate
SMILESCCOC(=O)C1(CCOc2ccccc2)CCN(Cc2cn(C)nc2-c2ccccc2)CC1
InChIInChI=1S/C27H33N3O3/c1-3-32-26(31)27(16-19-33-24-12-8-5-9-13-24)14-17-30(18-15-27)21-23-20-29(2)28-25(23)22-10-6-4-7-11-22/h4-13,20H,3,14-19,21H2,1-2H3
InChIKeyJLUHDWXGBUIWRK-UHFFFAOYSA-N
MW447.58 g/mol
LogP4.70
Rot. Bonds9

About ethyl 1-[(1-methyl-3-phenylpyrazol-4-yl)methyl]-4-(2-phenoxyethyl)piperidine-4-carboxylate

ethyl 1-[(1-methyl-3-phenylpyrazol-4-yl)methyl]-4-(2-phenoxyethyl)piperidine-4-carboxylate (PubChem CID 42382034) has the molecular formula C27H33N3O3 and a molecular weight of 447.58 g/mol. Its IUPAC name is ethyl 1-[(1-methyl-3-phenylpyrazol-4-yl)methyl]-4-(2-phenoxyethyl)piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(1-methyl-3-phenylpyrazol-4-yl)methyl]-4-(2-phenoxyethyl)piperidine-4-carboxylate
PubChem CID42382034
Molecular FormulaC27H33N3O3
Molecular Weight447.58 g/mol
Exact Mass447.25
IUPAC Nameethyl 1-[(1-methyl-3-phenylpyrazol-4-yl)methyl]-4-(2-phenoxyethyl)piperidine-4-carboxylate
SMILESCCOC(=O)C1(CCOc2ccccc2)CCN(Cc2cn(C)nc2-c2ccccc2)CC1
InChIInChI=1S/C27H33N3O3/c1-3-32-26(31)27(16-19-33-24-12-8-5-9-13-24)14-17-30(18-15-27)21-23-20-29(2)28-25(23)22-10-6-4-7-11-22/h4-13,20H,3,14-19,21H2,1-2H3
InChIKeyJLUHDWXGBUIWRK-UHFFFAOYSA-N
XLogP4.70
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.58
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 4-(2-phenoxyethyl)-1-[(1-phenylpyrazol-4-yl)methyl]piperidine-4-carboxylate
CID 25454150
ethyl 1-[(3-chloro-4-methoxyphenyl)methyl]-4-(2-phenoxyethyl)piperidine-4-carboxylate
CID 70701251
ethyl 1-[(3-chloro-4-prop-2-enoxyphenyl)methyl]-4-(2-phenoxyethyl)piperidine-4-carboxylate
CID 70701245
ethyl 1-(oxan-4-yl)-4-(2-phenoxyethyl)piperidine-4-carboxylate
CID 42120534
ethyl (3R)-1-[[4-(2-hydroxyethoxy)phenyl]methyl]-3-(2-phenoxyethyl)piperidine-3-carboxylate
CID 26329598
ethyl (3S)-1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-3-(2-phenoxyethyl)piperidine-3-carboxylate
CID 42311023
ethyl 1-[(5-methyl-1-propylpyrazol-4-yl)methyl]-4-(2-phenylethyl)piperidine-4-carboxylate
CID 42286901
ethyl 4-[1-[(1-methyl-3-phenylpyrazol-4-yl)methyl]piperidin-3-yl]piperazine-1-carboxylate
CID 45250547
N-[(4R,5S)-5-hydroxy-4-methyl-9-[(1-methyl-3-phenylpyrazol-4-yl)methyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]acetamide
CID 137344145
ethyl (3S)-1-[(1-ethylpyrazol-4-yl)methyl]-3-(2-phenoxyethyl)piperidine-3-carboxylate
CID 42460285
ethyl 1-(naphthalen-2-ylmethyl)-4-(2-phenylethyl)piperidine-4-carboxylate
CID 10024006
ethyl 1-(5-methylthiophen-2-yl)sulfonyl-4-(2-phenoxyethyl)piperidine-4-carboxylate
CID 26410876

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(1-methyl-3-phenylpyrazol-4-yl)methyl]-4-(2-phenoxyethyl)piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[(1-methyl-3-phenylpyrazol-4-yl)methyl]-4-(2-phenoxyethyl)piperidine-4-carboxylate (CID 42382034) is ethyl 1-[(1-methyl-3-phenylpyrazol-4-yl)methyl]-4-(2-phenoxyethyl)piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[(1-methyl-3-phenylpyrazol-4-yl)methyl]-4-(2-phenoxyethyl)piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[(1-methyl-3-phenylpyrazol-4-yl)methyl]-4-(2-phenoxyethyl)piperidine-4-carboxylate is CCOC(=O)C1(CCOc2ccccc2)CCN(Cc2cn(C)nc2-c2ccccc2)CC1.
What is the InChIKey of ethyl 1-[(1-methyl-3-phenylpyrazol-4-yl)methyl]-4-(2-phenoxyethyl)piperidine-4-carboxylate?
The InChIKey is JLUHDWXGBUIWRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N3O3/c1-3-32-26(31)27(16-19-33-24-12-8-5-9-13-24)14-17-30(18-15-27)21-23-20-29(2)28-25(23)22-10-6-4-7-11-22/h4-13,20H,3,14-19,21H2,1-2H3.
What are the key properties of ethyl 1-[(1-methyl-3-phenylpyrazol-4-yl)methyl]-4-(2-phenoxyethyl)piperidine-4-carboxylate?
ethyl 1-[(1-methyl-3-phenylpyrazol-4-yl)methyl]-4-(2-phenoxyethyl)piperidine-4-carboxylate has a molecular weight of 447.58 g/mol, XLogP of 4.70, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(1-methyl-3-phenylpyrazol-4-yl)methyl]-4-(2-phenoxyethyl)piperidine-4-carboxylate is sourced from PubChem (CID 42382034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).