ethyl (3S)-1-[[3-(3-chlorophenyl)-1-methylpyrazol-4-yl]methyl]piperidine-3-carboxylate

C19H24ClN3O2 — CID 42384150

IUPACethyl (3S)-1-[[3-(3-chlorophenyl)-1-methylpyrazol-4-yl]methyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@H]1CCCN(Cc2cn(C)nc2-c2cccc(Cl)c2)C1
InChIInChI=1S/C19H24ClN3O2/c1-3-25-19(24)15-7-5-9-23(12-15)13-16-11-22(2)21-18(16)14-6-4-8-17(20)10-14/h4,6,8,10-11,15H,3,5,7,9,12-13H2,1-2H3/t15-/m0/s1
InChIKeyOWZMEYWVMDILHW-HNNXBMFYSA-N
MW361.87 g/mol
LogP3.52
Rot. Bonds5

About ethyl (3S)-1-[[3-(3-chlorophenyl)-1-methylpyrazol-4-yl]methyl]piperidine-3-carboxylate

ethyl (3S)-1-[[3-(3-chlorophenyl)-1-methylpyrazol-4-yl]methyl]piperidine-3-carboxylate (PubChem CID 42384150) has the molecular formula C19H24ClN3O2 and a molecular weight of 361.87 g/mol. Its IUPAC name is ethyl (3S)-1-[[3-(3-chlorophenyl)-1-methylpyrazol-4-yl]methyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3S)-1-[[3-(3-chlorophenyl)-1-methylpyrazol-4-yl]methyl]piperidine-3-carboxylate
PubChem CID42384150
Molecular FormulaC19H24ClN3O2
Molecular Weight361.87 g/mol
Exact Mass361.16
IUPAC Nameethyl (3S)-1-[[3-(3-chlorophenyl)-1-methylpyrazol-4-yl]methyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@H]1CCCN(Cc2cn(C)nc2-c2cccc(Cl)c2)C1
InChIInChI=1S/C19H24ClN3O2/c1-3-25-19(24)15-7-5-9-23(12-15)13-16-11-22(2)21-18(16)14-6-4-8-17(20)10-14/h4,6,8,10-11,15H,3,5,7,9,12-13H2,1-2H3/t15-/m0/s1
InChIKeyOWZMEYWVMDILHW-HNNXBMFYSA-N
XLogP3.52
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.87
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl (3S)-1-[2-(3-chlorophenoxy)ethyl]piperidine-3-carboxylate
CID 27186879
ethyl 1-[(4-chlorophenyl)methyl]piperidine-3-carboxylate
CID 2838484
ethyl 4-[1-[(1-methyl-3-phenylpyrazol-4-yl)methyl]piperidin-3-yl]piperazine-1-carboxylate
CID 45250547
ethyl (3R)-1-[(2,6-dichloro-3-pyridinyl)methyl]piperidine-3-carboxylate
CID 106995037
ethyl 1-(naphthalen-1-ylmethyl)piperidine-3-carboxylate
CID 2838593
ethyl (3R)-1-[(4,6-dichloro-3-pyridinyl)methyl]piperidine-3-carboxylate
CID 104889125
1-[[3-(3-chlorophenyl)-1-methylpyrazol-4-yl]methyl]-4-(2-methoxyethoxy)piperidine
CID 25380145
ethyl (3R)-1-[[5-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl]piperidine-3-carboxylate
CID 41244131
ethyl (3R)-1-[(2-fluoro-3-methoxyphenyl)methyl]piperidine-3-carboxylate
CID 104794493
ethyl (3R)-1-[(2-chloro-7-methoxyquinolin-3-yl)methyl]piperidine-3-carboxylate
CID 26201452
ethyl 1-[2-(3-chlorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]piperidine-3-carboxylate
CID 42922757
ethyl 1-[3-(3-chlorophenyl)-1H-pyrazole-5-carbonyl]piperidine-3-carboxylate
CID 46920428

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-1-[[3-(3-chlorophenyl)-1-methylpyrazol-4-yl]methyl]piperidine-3-carboxylate?
The IUPAC name of ethyl (3S)-1-[[3-(3-chlorophenyl)-1-methylpyrazol-4-yl]methyl]piperidine-3-carboxylate (CID 42384150) is ethyl (3S)-1-[[3-(3-chlorophenyl)-1-methylpyrazol-4-yl]methyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl (3S)-1-[[3-(3-chlorophenyl)-1-methylpyrazol-4-yl]methyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl (3S)-1-[[3-(3-chlorophenyl)-1-methylpyrazol-4-yl]methyl]piperidine-3-carboxylate is CCOC(=O)[C@H]1CCCN(Cc2cn(C)nc2-c2cccc(Cl)c2)C1.
What is the InChIKey of ethyl (3S)-1-[[3-(3-chlorophenyl)-1-methylpyrazol-4-yl]methyl]piperidine-3-carboxylate?
The InChIKey is OWZMEYWVMDILHW-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H24ClN3O2/c1-3-25-19(24)15-7-5-9-23(12-15)13-16-11-22(2)21-18(16)14-6-4-8-17(20)10-14/h4,6,8,10-11,15H,3,5,7,9,12-13H2,1-2H3/t15-/m0/s1.
What are the key properties of ethyl (3S)-1-[[3-(3-chlorophenyl)-1-methylpyrazol-4-yl]methyl]piperidine-3-carboxylate?
ethyl (3S)-1-[[3-(3-chlorophenyl)-1-methylpyrazol-4-yl]methyl]piperidine-3-carboxylate has a molecular weight of 361.87 g/mol, XLogP of 3.52, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-1-[[3-(3-chlorophenyl)-1-methylpyrazol-4-yl]methyl]piperidine-3-carboxylate is sourced from PubChem (CID 42384150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).