ethyl (3R)-1-[[5-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl]piperidine-3-carboxylate

C18H22ClN3O2 — CID 41244131

IUPACethyl (3R)-1-[[5-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@@H]1CCCN(Cc2cn[nH]c2-c2ccc(Cl)cc2)C1
InChIInChI=1S/C18H22ClN3O2/c1-2-24-18(23)14-4-3-9-22(11-14)12-15-10-20-21-17(15)13-5-7-16(19)8-6-13/h5-8,10,14H,2-4,9,11-12H2,1H3,(H,20,21)/t14-/m1/s1
InChIKeyPVBYVWDKEQMFAX-CQSZACIVSA-N
MW347.85 g/mol
LogP3.51
Rot. Bonds5

About ethyl (3R)-1-[[5-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl]piperidine-3-carboxylate

ethyl (3R)-1-[[5-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl]piperidine-3-carboxylate (PubChem CID 41244131) has the molecular formula C18H22ClN3O2 and a molecular weight of 347.85 g/mol. Its IUPAC name is ethyl (3R)-1-[[5-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3R)-1-[[5-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl]piperidine-3-carboxylate
PubChem CID41244131
Molecular FormulaC18H22ClN3O2
Molecular Weight347.85 g/mol
Exact Mass347.14
IUPAC Nameethyl (3R)-1-[[5-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@@H]1CCCN(Cc2cn[nH]c2-c2ccc(Cl)cc2)C1
InChIInChI=1S/C18H22ClN3O2/c1-2-24-18(23)14-4-3-9-22(11-14)12-15-10-20-21-17(15)13-5-7-16(19)8-6-13/h5-8,10,14H,2-4,9,11-12H2,1H3,(H,20,21)/t14-/m1/s1
InChIKeyPVBYVWDKEQMFAX-CQSZACIVSA-N
XLogP3.51
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.85
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl (3S)-1-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]piperidine-3-carboxylate
CID 41315370
ethyl 1-[(4-chlorophenyl)methyl]piperidine-3-carboxylate
CID 2838484
1-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]piperidine-3-carboxamide
CID 4528395
ethyl (3R)-1-[(2,6-dichloro-3-pyridinyl)methyl]piperidine-3-carboxylate
CID 106995037
ethyl (3R)-1-[(4,6-dichloro-3-pyridinyl)methyl]piperidine-3-carboxylate
CID 104889125
ethyl (3R)-1-(1H-indazol-6-ylmethyl)piperidine-3-carboxylate
CID 124568084
ethyl (3S)-1-[[6-(4-chlorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl]piperidine-3-carboxylate
CID 31405483
ethyl (3R)-1-[[5-(3,4-dichlorophenyl)-3-pyridinyl]methyl]piperidine-3-carboxylate
CID 92984916
ethyl (3R)-1-[(4-hydroxyphenyl)methyl]piperidine-3-carboxylate
CID 764762
ethyl (3S)-1-[(2-chloro-1,3-thiazol-5-yl)methyl]piperidine-3-carboxylate
CID 81339167
ethyl (3S)-1-[(2,4-difluorophenyl)methyl]piperidine-3-carboxylate
CID 763740
ethyl (3R)-1-[(2,4-difluorophenyl)methyl]piperidine-3-carboxylate
CID 763743

Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-1-[[5-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl]piperidine-3-carboxylate?
The IUPAC name of ethyl (3R)-1-[[5-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl]piperidine-3-carboxylate (CID 41244131) is ethyl (3R)-1-[[5-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl (3R)-1-[[5-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl (3R)-1-[[5-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl]piperidine-3-carboxylate is CCOC(=O)[C@@H]1CCCN(Cc2cn[nH]c2-c2ccc(Cl)cc2)C1.
What is the InChIKey of ethyl (3R)-1-[[5-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl]piperidine-3-carboxylate?
The InChIKey is PVBYVWDKEQMFAX-CQSZACIVSA-N. The full InChI is InChI=1S/C18H22ClN3O2/c1-2-24-18(23)14-4-3-9-22(11-14)12-15-10-20-21-17(15)13-5-7-16(19)8-6-13/h5-8,10,14H,2-4,9,11-12H2,1H3,(H,20,21)/t14-/m1/s1.
What are the key properties of ethyl (3R)-1-[[5-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl]piperidine-3-carboxylate?
ethyl (3R)-1-[[5-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl]piperidine-3-carboxylate has a molecular weight of 347.85 g/mol, XLogP of 3.51, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-1-[[5-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl]piperidine-3-carboxylate is sourced from PubChem (CID 41244131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).