(1-ethylpyrazol-3-yl)-[(4S)-4-(morpholin-4-ylmethyl)azepan-1-yl]methanone

C17H28N4O2 — CID 164631154

IUPAC(1-ethylpyrazol-3-yl)-[(4S)-4-(morpholin-4-ylmethyl)azepan-1-yl]methanone
SMILESCCn1ccc(C(=O)N2CCC[C@H](CN3CCOCC3)CC2)n1
InChIInChI=1S/C17H28N4O2/c1-2-21-9-6-16(18-21)17(22)20-7-3-4-15(5-8-20)14-19-10-12-23-13-11-19/h6,9,15H,2-5,7-8,10-14H2,1H3/t15-/m0/s1
InChIKeyGKQCWYBFGKSMJJ-HNNXBMFYSA-N
MW320.44 g/mol
LogP1.48
Rot. Bonds4

About (1-ethylpyrazol-3-yl)-[(4S)-4-(morpholin-4-ylmethyl)azepan-1-yl]methanone

(1-ethylpyrazol-3-yl)-[(4S)-4-(morpholin-4-ylmethyl)azepan-1-yl]methanone (PubChem CID 164631154) has the molecular formula C17H28N4O2 and a molecular weight of 320.44 g/mol. Its IUPAC name is (1-ethylpyrazol-3-yl)-[(4S)-4-(morpholin-4-ylmethyl)azepan-1-yl]methanone.

Molecular Properties

Compound Name(1-ethylpyrazol-3-yl)-[(4S)-4-(morpholin-4-ylmethyl)azepan-1-yl]methanone
PubChem CID164631154
Molecular FormulaC17H28N4O2
Molecular Weight320.44 g/mol
Exact Mass320.22
IUPAC Name(1-ethylpyrazol-3-yl)-[(4S)-4-(morpholin-4-ylmethyl)azepan-1-yl]methanone
SMILESCCn1ccc(C(=O)N2CCC[C@H](CN3CCOCC3)CC2)n1
InChIInChI=1S/C17H28N4O2/c1-2-21-9-6-16(18-21)17(22)20-7-3-4-15(5-8-20)14-19-10-12-23-13-11-19/h6,9,15H,2-5,7-8,10-14H2,1H3/t15-/m0/s1
InChIKeyGKQCWYBFGKSMJJ-HNNXBMFYSA-N
XLogP1.48
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.44
LogP ≤ 51.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1-ethylpyrazol-3-yl)-[(4S)-4-(morpholin-4-ylmethyl)azepan-1-yl]methanone?
The IUPAC name of (1-ethylpyrazol-3-yl)-[(4S)-4-(morpholin-4-ylmethyl)azepan-1-yl]methanone (CID 164631154) is (1-ethylpyrazol-3-yl)-[(4S)-4-(morpholin-4-ylmethyl)azepan-1-yl]methanone.
What is the SMILES notation for (1-ethylpyrazol-3-yl)-[(4S)-4-(morpholin-4-ylmethyl)azepan-1-yl]methanone?
The canonical SMILES for (1-ethylpyrazol-3-yl)-[(4S)-4-(morpholin-4-ylmethyl)azepan-1-yl]methanone is CCn1ccc(C(=O)N2CCC[C@H](CN3CCOCC3)CC2)n1.
What is the InChIKey of (1-ethylpyrazol-3-yl)-[(4S)-4-(morpholin-4-ylmethyl)azepan-1-yl]methanone?
The InChIKey is GKQCWYBFGKSMJJ-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H28N4O2/c1-2-21-9-6-16(18-21)17(22)20-7-3-4-15(5-8-20)14-19-10-12-23-13-11-19/h6,9,15H,2-5,7-8,10-14H2,1H3/t15-/m0/s1.
What are the key properties of (1-ethylpyrazol-3-yl)-[(4S)-4-(morpholin-4-ylmethyl)azepan-1-yl]methanone?
(1-ethylpyrazol-3-yl)-[(4S)-4-(morpholin-4-ylmethyl)azepan-1-yl]methanone has a molecular weight of 320.44 g/mol, XLogP of 1.48, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-ethylpyrazol-3-yl)-[(4S)-4-(morpholin-4-ylmethyl)azepan-1-yl]methanone is sourced from PubChem (CID 164631154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).