ethyl 1-[(5-methyl-1-propylpyrazol-4-yl)methyl]-4-(2-phenylethyl)piperidine-4-carboxylate

C24H35N3O2 — CID 42286901

IUPACethyl 1-[(5-methyl-1-propylpyrazol-4-yl)methyl]-4-(2-phenylethyl)piperidine-4-carboxylate
SMILESCCCn1ncc(CN2CCC(CCc3ccccc3)(C(=O)OCC)CC2)c1C
InChIInChI=1S/C24H35N3O2/c1-4-15-27-20(3)22(18-25-27)19-26-16-13-24(14-17-26,23(28)29-5-2)12-11-21-9-7-6-8-10-21/h6-10,18H,4-5,11-17,19H2,1-3H3
InChIKeyORBKQZLXZWLGPO-UHFFFAOYSA-N
MW397.56 g/mol
LogP4.38
Rot. Bonds9

About ethyl 1-[(5-methyl-1-propylpyrazol-4-yl)methyl]-4-(2-phenylethyl)piperidine-4-carboxylate

ethyl 1-[(5-methyl-1-propylpyrazol-4-yl)methyl]-4-(2-phenylethyl)piperidine-4-carboxylate (PubChem CID 42286901) has the molecular formula C24H35N3O2 and a molecular weight of 397.56 g/mol. Its IUPAC name is ethyl 1-[(5-methyl-1-propylpyrazol-4-yl)methyl]-4-(2-phenylethyl)piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(5-methyl-1-propylpyrazol-4-yl)methyl]-4-(2-phenylethyl)piperidine-4-carboxylate
PubChem CID42286901
Molecular FormulaC24H35N3O2
Molecular Weight397.56 g/mol
Exact Mass397.27
IUPAC Nameethyl 1-[(5-methyl-1-propylpyrazol-4-yl)methyl]-4-(2-phenylethyl)piperidine-4-carboxylate
SMILESCCCn1ncc(CN2CCC(CCc3ccccc3)(C(=O)OCC)CC2)c1C
InChIInChI=1S/C24H35N3O2/c1-4-15-27-20(3)22(18-25-27)19-26-16-13-24(14-17-26,23(28)29-5-2)12-11-21-9-7-6-8-10-21/h6-10,18H,4-5,11-17,19H2,1-3H3
InChIKeyORBKQZLXZWLGPO-UHFFFAOYSA-N
XLogP4.38
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.56
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 4-[(4-chlorophenyl)methyl]-1-[(5-methyl-1-propylpyrazol-4-yl)methyl]piperidine-4-carboxylate
CID 42377746
ethyl 1-(naphthalen-2-ylmethyl)-4-(2-phenylethyl)piperidine-4-carboxylate
CID 10024006
ethyl (3R)-3-(2-methoxyethyl)-1-[(5-methyl-1-propylpyrazol-4-yl)methyl]piperidine-3-carboxylate
CID 26329692
ethyl 1-[(4-methoxycarbonylphenyl)methyl]-4-(2-phenylethyl)piperidine-4-carboxylate
CID 23724015
ethyl 1-cyclobutyl-4-(2-phenylethyl)piperidine-4-carboxylate
CID 26333828
ethyl 4-(2-phenylethyl)-1-[(2S)-1-pyridin-3-ylpropan-2-yl]piperidine-4-carboxylate
CID 31134180
ethyl 1-[(1-methyl-3-phenylpyrazol-4-yl)methyl]-4-(2-phenoxyethyl)piperidine-4-carboxylate
CID 42382034
ethyl 1-benzyl-3-ethylpyrrolidine-3-carboxylate
CID 59511336
ethyl 1-(oxolane-3-carbonyl)-4-(2-phenylethyl)piperidine-4-carboxylate
CID 45190006
ethyl 4-(2-phenoxyethyl)-1-[(1-phenylpyrazol-4-yl)methyl]piperidine-4-carboxylate
CID 25454150
ethyl (3S)-3-(2-phenylethyl)-1-(pyridin-2-ylmethyl)piperidine-3-carboxylate
CID 42291340
ethyl 1-benzyl-3-(fluoromethyl)pyrrolidine-3-carboxylate
CID 54443836

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(5-methyl-1-propylpyrazol-4-yl)methyl]-4-(2-phenylethyl)piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[(5-methyl-1-propylpyrazol-4-yl)methyl]-4-(2-phenylethyl)piperidine-4-carboxylate (CID 42286901) is ethyl 1-[(5-methyl-1-propylpyrazol-4-yl)methyl]-4-(2-phenylethyl)piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[(5-methyl-1-propylpyrazol-4-yl)methyl]-4-(2-phenylethyl)piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[(5-methyl-1-propylpyrazol-4-yl)methyl]-4-(2-phenylethyl)piperidine-4-carboxylate is CCCn1ncc(CN2CCC(CCc3ccccc3)(C(=O)OCC)CC2)c1C.
What is the InChIKey of ethyl 1-[(5-methyl-1-propylpyrazol-4-yl)methyl]-4-(2-phenylethyl)piperidine-4-carboxylate?
The InChIKey is ORBKQZLXZWLGPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35N3O2/c1-4-15-27-20(3)22(18-25-27)19-26-16-13-24(14-17-26,23(28)29-5-2)12-11-21-9-7-6-8-10-21/h6-10,18H,4-5,11-17,19H2,1-3H3.
What are the key properties of ethyl 1-[(5-methyl-1-propylpyrazol-4-yl)methyl]-4-(2-phenylethyl)piperidine-4-carboxylate?
ethyl 1-[(5-methyl-1-propylpyrazol-4-yl)methyl]-4-(2-phenylethyl)piperidine-4-carboxylate has a molecular weight of 397.56 g/mol, XLogP of 4.38, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(5-methyl-1-propylpyrazol-4-yl)methyl]-4-(2-phenylethyl)piperidine-4-carboxylate is sourced from PubChem (CID 42286901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).