(5-ethyl-1H-pyrazol-3-yl)-[(2S)-2-[(2S)-2-(furan-2-yl)-2-hydroxyethyl]azepan-1-yl]methanone

C18H25N3O3 — CID 97240223

IUPAC(5-ethyl-1H-pyrazol-3-yl)-[(2S)-2-[(2S)-2-(furan-2-yl)-2-hydroxyethyl]azepan-1-yl]methanone
SMILESCCc1cc(C(=O)N2CCCCC[C@H]2C[C@H](O)c2ccco2)n[nH]1
InChIInChI=1S/C18H25N3O3/c1-2-13-11-15(20-19-13)18(23)21-9-5-3-4-7-14(21)12-16(22)17-8-6-10-24-17/h6,8,10-11,14,16,22H,2-5,7,9,12H2,1H3,(H,19,20)/t14-,16-/m0/s1
InChIKeyCHJIETGEFSKPOD-HOCLYGCPSA-N
MW331.42 g/mol
LogP3.07
Rot. Bonds5

About (5-ethyl-1H-pyrazol-3-yl)-[(2S)-2-[(2S)-2-(furan-2-yl)-2-hydroxyethyl]azepan-1-yl]methanone

(5-ethyl-1H-pyrazol-3-yl)-[(2S)-2-[(2S)-2-(furan-2-yl)-2-hydroxyethyl]azepan-1-yl]methanone (PubChem CID 97240223) has the molecular formula C18H25N3O3 and a molecular weight of 331.42 g/mol. Its IUPAC name is (5-ethyl-1H-pyrazol-3-yl)-[(2S)-2-[(2S)-2-(furan-2-yl)-2-hydroxyethyl]azepan-1-yl]methanone.

Molecular Properties

Compound Name(5-ethyl-1H-pyrazol-3-yl)-[(2S)-2-[(2S)-2-(furan-2-yl)-2-hydroxyethyl]azepan-1-yl]methanone
PubChem CID97240223
Molecular FormulaC18H25N3O3
Molecular Weight331.42 g/mol
Exact Mass331.19
IUPAC Name(5-ethyl-1H-pyrazol-3-yl)-[(2S)-2-[(2S)-2-(furan-2-yl)-2-hydroxyethyl]azepan-1-yl]methanone
SMILESCCc1cc(C(=O)N2CCCCC[C@H]2C[C@H](O)c2ccco2)n[nH]1
InChIInChI=1S/C18H25N3O3/c1-2-13-11-15(20-19-13)18(23)21-9-5-3-4-7-14(21)12-16(22)17-8-6-10-24-17/h6,8,10-11,14,16,22H,2-5,7,9,12H2,1H3,(H,19,20)/t14-,16-/m0/s1
InChIKeyCHJIETGEFSKPOD-HOCLYGCPSA-N
XLogP3.07
TPSA82.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3,5-dimethyl-1H-pyrrol-2-yl)-[(2R)-2-[(2S)-2-(furan-2-yl)-2-hydroxyethyl]azepan-1-yl]methanone
CID 97240194
[2-[2-(furan-2-yl)-2-hydroxyethyl]azepan-1-yl]-(2-methyl-1H-pyrrol-3-yl)methanone
CID 75387551
[(2S)-2-[(2R)-2-(furan-2-yl)-2-hydroxyethyl]azepan-1-yl]-(2-methyl-1H-pyrrol-3-yl)methanone
CID 97240205
[(2R)-2-[(2R)-2-(furan-2-yl)-2-hydroxyethyl]azepan-1-yl]-(2-propan-2-ylpyrazol-3-yl)methanone
CID 97240212
[(2S)-2-[(2R)-2-(furan-2-yl)-2-hydroxyethyl]azepan-1-yl]-(6-methyl-3-pyridinyl)methanone
CID 125131336
(5-chlorofuran-2-yl)-[(2R)-2-[(2S)-2-(furan-2-yl)-2-hydroxyethyl]azepan-1-yl]methanone
CID 97240265
(5-chlorofuran-2-yl)-[2-[2-(furan-2-yl)-2-hydroxyethyl]azepan-1-yl]methanone
CID 75387563
(5-chloropyrimidin-4-yl)-[(2S)-2-[(2S)-2-(furan-2-yl)-2-hydroxyethyl]azepan-1-yl]methanone
CID 97326179
(5R)-5-[(2S)-2-[(2R)-2-(furan-2-yl)-2-hydroxyethyl]azepane-1-carbonyl]pyrrolidin-2-one
CID 97240250
(5R)-5-[(2S)-2-[(2S)-2-(furan-2-yl)-2-hydroxyethyl]azepane-1-carbonyl]pyrrolidin-2-one
CID 97240251
(5R)-5-[(2R)-2-[(2R)-2-(furan-2-yl)-2-hydroxyethyl]azepane-1-carbonyl]pyrrolidin-2-one
CID 97240252
[(2R)-2-ethylpiperidin-1-yl]-(5-propyl-1H-pyrazol-3-yl)methanone
CID 36703026

Frequently Asked Questions

What is the IUPAC name of (5-ethyl-1H-pyrazol-3-yl)-[(2S)-2-[(2S)-2-(furan-2-yl)-2-hydroxyethyl]azepan-1-yl]methanone?
The IUPAC name of (5-ethyl-1H-pyrazol-3-yl)-[(2S)-2-[(2S)-2-(furan-2-yl)-2-hydroxyethyl]azepan-1-yl]methanone (CID 97240223) is (5-ethyl-1H-pyrazol-3-yl)-[(2S)-2-[(2S)-2-(furan-2-yl)-2-hydroxyethyl]azepan-1-yl]methanone.
What is the SMILES notation for (5-ethyl-1H-pyrazol-3-yl)-[(2S)-2-[(2S)-2-(furan-2-yl)-2-hydroxyethyl]azepan-1-yl]methanone?
The canonical SMILES for (5-ethyl-1H-pyrazol-3-yl)-[(2S)-2-[(2S)-2-(furan-2-yl)-2-hydroxyethyl]azepan-1-yl]methanone is CCc1cc(C(=O)N2CCCCC[C@H]2C[C@H](O)c2ccco2)n[nH]1.
What is the InChIKey of (5-ethyl-1H-pyrazol-3-yl)-[(2S)-2-[(2S)-2-(furan-2-yl)-2-hydroxyethyl]azepan-1-yl]methanone?
The InChIKey is CHJIETGEFSKPOD-HOCLYGCPSA-N. The full InChI is InChI=1S/C18H25N3O3/c1-2-13-11-15(20-19-13)18(23)21-9-5-3-4-7-14(21)12-16(22)17-8-6-10-24-17/h6,8,10-11,14,16,22H,2-5,7,9,12H2,1H3,(H,19,20)/t14-,16-/m0/s1.
What are the key properties of (5-ethyl-1H-pyrazol-3-yl)-[(2S)-2-[(2S)-2-(furan-2-yl)-2-hydroxyethyl]azepan-1-yl]methanone?
(5-ethyl-1H-pyrazol-3-yl)-[(2S)-2-[(2S)-2-(furan-2-yl)-2-hydroxyethyl]azepan-1-yl]methanone has a molecular weight of 331.42 g/mol, XLogP of 3.07, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-ethyl-1H-pyrazol-3-yl)-[(2S)-2-[(2S)-2-(furan-2-yl)-2-hydroxyethyl]azepan-1-yl]methanone is sourced from PubChem (CID 97240223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).