ethyl (4S)-4-(4-pyrazol-1-ylpiperidin-1-yl)azepane-1-carboxylate

C17H28N4O2 — CID 78318447

IUPACethyl (4S)-4-(4-pyrazol-1-ylpiperidin-1-yl)azepane-1-carboxylate
SMILESCCOC(=O)N1CCC[C@H](N2CCC(n3cccn3)CC2)CC1
InChIInChI=1S/C17H28N4O2/c1-2-23-17(22)20-10-3-5-15(6-14-20)19-12-7-16(8-13-19)21-11-4-9-18-21/h4,9,11,15-16H,2-3,5-8,10,12-14H2,1H3/t15-/m0/s1
InChIKeyDSXCSLGHRFQRAF-HNNXBMFYSA-N
MW320.44 g/mol
LogP2.53
Rot. Bonds3

About ethyl (4S)-4-(4-pyrazol-1-ylpiperidin-1-yl)azepane-1-carboxylate

ethyl (4S)-4-(4-pyrazol-1-ylpiperidin-1-yl)azepane-1-carboxylate (PubChem CID 78318447) has the molecular formula C17H28N4O2 and a molecular weight of 320.44 g/mol. Its IUPAC name is ethyl (4S)-4-(4-pyrazol-1-ylpiperidin-1-yl)azepane-1-carboxylate.

Molecular Properties

Compound Nameethyl (4S)-4-(4-pyrazol-1-ylpiperidin-1-yl)azepane-1-carboxylate
PubChem CID78318447
Molecular FormulaC17H28N4O2
Molecular Weight320.44 g/mol
Exact Mass320.22
IUPAC Nameethyl (4S)-4-(4-pyrazol-1-ylpiperidin-1-yl)azepane-1-carboxylate
SMILESCCOC(=O)N1CCC[C@H](N2CCC(n3cccn3)CC2)CC1
InChIInChI=1S/C17H28N4O2/c1-2-23-17(22)20-10-3-5-15(6-14-20)19-12-7-16(8-13-19)21-11-4-9-18-21/h4,9,11,15-16H,2-3,5-8,10,12-14H2,1H3/t15-/m0/s1
InChIKeyDSXCSLGHRFQRAF-HNNXBMFYSA-N
XLogP2.53
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.44
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

US10030012, Example 69
CID 78318314
US10030012, Example 82
CID 78318448
US10030012, Example 4
CID 78318736
US10030012, Example 12
CID 78318802
US10030012, Example 16
CID 78318806
US10030012, Example 27
CID 78318933
isopropyl 2-[2-(1H-pyrazol-1-yl)ethyl]-1-piperidinecarboxylate
CID 56888488
1-(3-ethoxypropanoyl)-2-[2-(1H-pyrazol-1-yl)ethyl]piperidine
CID 70746805
ethyl 4-[2-(1H-pyrazol-1-yl)butanoyl]-1-piperazinecarboxylate
CID 72939762
US10030012, Example 29
CID 78318935
ethyl 4-(2-(1H-pyrazol-1-yl)ethyl)piperazine-1-carboxylate
CID 52331543
Ethyl 4-(pyrazol-1-ylmethyl)piperidine-1-carboxylate
CID 52906705

Frequently Asked Questions

What is the IUPAC name of ethyl (4S)-4-(4-pyrazol-1-ylpiperidin-1-yl)azepane-1-carboxylate?
The IUPAC name of ethyl (4S)-4-(4-pyrazol-1-ylpiperidin-1-yl)azepane-1-carboxylate (CID 78318447) is ethyl (4S)-4-(4-pyrazol-1-ylpiperidin-1-yl)azepane-1-carboxylate.
What is the SMILES notation for ethyl (4S)-4-(4-pyrazol-1-ylpiperidin-1-yl)azepane-1-carboxylate?
The canonical SMILES for ethyl (4S)-4-(4-pyrazol-1-ylpiperidin-1-yl)azepane-1-carboxylate is CCOC(=O)N1CCC[C@H](N2CCC(n3cccn3)CC2)CC1.
What is the InChIKey of ethyl (4S)-4-(4-pyrazol-1-ylpiperidin-1-yl)azepane-1-carboxylate?
The InChIKey is DSXCSLGHRFQRAF-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H28N4O2/c1-2-23-17(22)20-10-3-5-15(6-14-20)19-12-7-16(8-13-19)21-11-4-9-18-21/h4,9,11,15-16H,2-3,5-8,10,12-14H2,1H3/t15-/m0/s1.
What are the key properties of ethyl (4S)-4-(4-pyrazol-1-ylpiperidin-1-yl)azepane-1-carboxylate?
ethyl (4S)-4-(4-pyrazol-1-ylpiperidin-1-yl)azepane-1-carboxylate has a molecular weight of 320.44 g/mol, XLogP of 2.53, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4S)-4-(4-pyrazol-1-ylpiperidin-1-yl)azepane-1-carboxylate is sourced from PubChem (CID 78318447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).