ethyl 4-[(3S)-1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]piperidin-3-yl]piperazine-1-carboxylate

C18H30ClN5O2 — CID 29219326

IUPACethyl 4-[(3S)-1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]piperidin-3-yl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN([C@H]2CCCN(Cc3c(C)nn(C)c3Cl)C2)CC1
InChIInChI=1S/C18H30ClN5O2/c1-4-26-18(25)24-10-8-23(9-11-24)15-6-5-7-22(12-15)13-16-14(2)20-21(3)17(16)19/h15H,4-13H2,1-3H3/t15-/m0/s1
InChIKeyHHRHQFZAXZBWCE-HNNXBMFYSA-N
MW383.92 g/mol
LogP2.12
Rot. Bonds4

About ethyl 4-[(3S)-1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]piperidin-3-yl]piperazine-1-carboxylate

ethyl 4-[(3S)-1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]piperidin-3-yl]piperazine-1-carboxylate (PubChem CID 29219326) has the molecular formula C18H30ClN5O2 and a molecular weight of 383.92 g/mol. Its IUPAC name is ethyl 4-[(3S)-1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]piperidin-3-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(3S)-1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]piperidin-3-yl]piperazine-1-carboxylate
PubChem CID29219326
Molecular FormulaC18H30ClN5O2
Molecular Weight383.92 g/mol
Exact Mass383.21
IUPAC Nameethyl 4-[(3S)-1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]piperidin-3-yl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN([C@H]2CCCN(Cc3c(C)nn(C)c3Cl)C2)CC1
InChIInChI=1S/C18H30ClN5O2/c1-4-26-18(25)24-10-8-23(9-11-24)15-6-5-7-22(12-15)13-16-14(2)20-21(3)17(16)19/h15H,4-13H2,1-3H3/t15-/m0/s1
InChIKeyHHRHQFZAXZBWCE-HNNXBMFYSA-N
XLogP2.12
TPSA53.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.92
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 4-[(3S)-1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]piperidin-3-yl]piperazine-1-carboxylate with MolForge

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Related Compounds

1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]piperidine-3-carboxamide
CID 54920320
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CID 45250547
(9aS)-2-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
CID 56752186
ethyl 4-[1-[[5-(hydroxymethyl)furan-2-yl]methyl]piperidin-3-yl]piperazine-1-carboxylate
CID 45250188
ethyl 4-[1-(furan-3-ylmethyl)piperidin-3-yl]piperazine-1-carboxylate
CID 45221664
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CID 30727989
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2-[1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]piperidin-3-yl]ethanol
CID 62356478
ethyl 4-[(3S)-1-[(4-propan-2-yl-1,3-thiazol-2-yl)methyl]piperidin-3-yl]piperazine-1-carboxylate
CID 51633658
ethyl 4-[1-[[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl]piperidin-3-yl]piperazine-1-carboxylate
CID 45228014
ethyl 4-[(3R)-1-[(5-cyclohexyl-1H-pyrazol-4-yl)methyl]piperidin-3-yl]piperazine-1-carboxylate
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CID 25247693

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(3S)-1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]piperidin-3-yl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[(3S)-1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]piperidin-3-yl]piperazine-1-carboxylate (CID 29219326) is ethyl 4-[(3S)-1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]piperidin-3-yl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[(3S)-1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]piperidin-3-yl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[(3S)-1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]piperidin-3-yl]piperazine-1-carboxylate is CCOC(=O)N1CCN([C@H]2CCCN(Cc3c(C)nn(C)c3Cl)C2)CC1.
What is the InChIKey of ethyl 4-[(3S)-1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]piperidin-3-yl]piperazine-1-carboxylate?
The InChIKey is HHRHQFZAXZBWCE-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H30ClN5O2/c1-4-26-18(25)24-10-8-23(9-11-24)15-6-5-7-22(12-15)13-16-14(2)20-21(3)17(16)19/h15H,4-13H2,1-3H3/t15-/m0/s1.
What are the key properties of ethyl 4-[(3S)-1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]piperidin-3-yl]piperazine-1-carboxylate?
ethyl 4-[(3S)-1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]piperidin-3-yl]piperazine-1-carboxylate has a molecular weight of 383.92 g/mol, XLogP of 2.12, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(3S)-1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]piperidin-3-yl]piperazine-1-carboxylate is sourced from PubChem (CID 29219326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).