ethyl (3S)-1-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]piperidine-3-carboxylate

C15H24ClN3O2 — CID 115536573

IUPACethyl (3S)-1-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@H]1CCCN(Cc2c(Cl)c(C)nn2CC)C1
InChIInChI=1S/C15H24ClN3O2/c1-4-19-13(14(16)11(3)17-19)10-18-8-6-7-12(9-18)15(20)21-5-2/h12H,4-10H2,1-3H3/t12-/m0/s1
InChIKeyZIVXXEDGEYPLDV-LBPRGKRZSA-N
MW313.83 g/mol
LogP2.64
Rot. Bonds5

About ethyl (3S)-1-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]piperidine-3-carboxylate

ethyl (3S)-1-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]piperidine-3-carboxylate (PubChem CID 115536573) has the molecular formula C15H24ClN3O2 and a molecular weight of 313.83 g/mol. Its IUPAC name is ethyl (3S)-1-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3S)-1-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]piperidine-3-carboxylate
PubChem CID115536573
Molecular FormulaC15H24ClN3O2
Molecular Weight313.83 g/mol
Exact Mass313.16
IUPAC Nameethyl (3S)-1-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@H]1CCCN(Cc2c(Cl)c(C)nn2CC)C1
InChIInChI=1S/C15H24ClN3O2/c1-4-19-13(14(16)11(3)17-19)10-18-8-6-7-12(9-18)15(20)21-5-2/h12H,4-10H2,1-3H3/t12-/m0/s1
InChIKeyZIVXXEDGEYPLDV-LBPRGKRZSA-N
XLogP2.64
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.83
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl (3S)-1-[(1,3,5-trimethylpyrazol-4-yl)methyl]piperidine-3-carboxylate
CID 42574885
ethyl 1-[(1,3,5-trimethylpyrazol-4-yl)methyl]piperidine-3-carboxylate
CID 25247693
ethyl 1-[(4-chlorophenyl)methyl]piperidine-3-carboxylate
CID 2838484
ethyl (3R)-1-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]piperidine-3-carboxylate
CID 81361290
ethyl (3S)-1-[(2-chloro-1,3-thiazol-5-yl)methyl]piperidine-3-carboxylate
CID 81339167
ethyl (3R)-1-[(4-hydroxyphenyl)methyl]piperidine-3-carboxylate
CID 764762
ethyl (3R)-1-[(2,6-dichloro-3-pyridinyl)methyl]piperidine-3-carboxylate
CID 106995037
ethyl (3S)-1-[(5-chlorothiophen-2-yl)methyl]piperidine-3-carboxylate
CID 81339175
ethyl (3R)-1-[(4-cyanophenyl)methyl]piperidine-3-carboxylate
CID 40800844
ethyl (3R)-1-[(4,6-dichloro-3-pyridinyl)methyl]piperidine-3-carboxylate
CID 104889125
ethyl (3S)-1-propylpiperidine-3-carboxylate
CID 51669174
ethyl (3R)-1-(cyclopropylmethyl)piperidine-3-carboxylate
CID 81338188

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-1-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]piperidine-3-carboxylate?
The IUPAC name of ethyl (3S)-1-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]piperidine-3-carboxylate (CID 115536573) is ethyl (3S)-1-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl (3S)-1-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl (3S)-1-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]piperidine-3-carboxylate is CCOC(=O)[C@H]1CCCN(Cc2c(Cl)c(C)nn2CC)C1.
What is the InChIKey of ethyl (3S)-1-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]piperidine-3-carboxylate?
The InChIKey is ZIVXXEDGEYPLDV-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H24ClN3O2/c1-4-19-13(14(16)11(3)17-19)10-18-8-6-7-12(9-18)15(20)21-5-2/h12H,4-10H2,1-3H3/t12-/m0/s1.
What are the key properties of ethyl (3S)-1-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]piperidine-3-carboxylate?
ethyl (3S)-1-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]piperidine-3-carboxylate has a molecular weight of 313.83 g/mol, XLogP of 2.64, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-1-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]piperidine-3-carboxylate is sourced from PubChem (CID 115536573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).