[(2R,3R)-2-(1-ethylpyrazol-4-yl)oxan-3-yl]-[3-(2-hydroxypropan-2-yl)azetidin-1-yl]methanone

C17H27N3O3 — CID 128736435

IUPAC[(2R,3R)-2-(1-ethylpyrazol-4-yl)oxan-3-yl]-[3-(2-hydroxypropan-2-yl)azetidin-1-yl]methanone
SMILESCCn1cc([C@@H]2OCCC[C@H]2C(=O)N2CC(C(C)(C)O)C2)cn1
InChIInChI=1S/C17H27N3O3/c1-4-20-9-12(8-18-20)15-14(6-5-7-23-15)16(21)19-10-13(11-19)17(2,3)22/h8-9,13-15,22H,4-7,10-11H2,1-3H3/t14-,15+/m1/s1
InChIKeyLPHZNPQBEDHKRF-CABCVRRESA-N
MW321.42 g/mol
LogP1.60
Rot. Bonds4

About [(2R,3R)-2-(1-ethylpyrazol-4-yl)oxan-3-yl]-[3-(2-hydroxypropan-2-yl)azetidin-1-yl]methanone

[(2R,3R)-2-(1-ethylpyrazol-4-yl)oxan-3-yl]-[3-(2-hydroxypropan-2-yl)azetidin-1-yl]methanone (PubChem CID 128736435) has the molecular formula C17H27N3O3 and a molecular weight of 321.42 g/mol. Its IUPAC name is [(2R,3R)-2-(1-ethylpyrazol-4-yl)oxan-3-yl]-[3-(2-hydroxypropan-2-yl)azetidin-1-yl]methanone.

Molecular Properties

Compound Name[(2R,3R)-2-(1-ethylpyrazol-4-yl)oxan-3-yl]-[3-(2-hydroxypropan-2-yl)azetidin-1-yl]methanone
PubChem CID128736435
Molecular FormulaC17H27N3O3
Molecular Weight321.42 g/mol
Exact Mass321.21
IUPAC Name[(2R,3R)-2-(1-ethylpyrazol-4-yl)oxan-3-yl]-[3-(2-hydroxypropan-2-yl)azetidin-1-yl]methanone
SMILESCCn1cc([C@@H]2OCCC[C@H]2C(=O)N2CC(C(C)(C)O)C2)cn1
InChIInChI=1S/C17H27N3O3/c1-4-20-9-12(8-18-20)15-14(6-5-7-23-15)16(21)19-10-13(11-19)17(2,3)22/h8-9,13-15,22H,4-7,10-11H2,1-3H3/t14-,15+/m1/s1
InChIKeyLPHZNPQBEDHKRF-CABCVRRESA-N
XLogP1.60
TPSA67.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(3aR,4R,7S,7aS)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl]-[(2R,3R)-2-(1-ethylpyrazol-4-yl)oxolan-3-yl]methanone
CID 155955008
[(2R,3S)-2-(1-ethylpyrazol-4-yl)oxan-3-yl]methanamine
CID 122164121
(2S,3R)-2-(1-ethylpyrazol-4-yl)oxolane-3-carboxylic acid
CID 124681119
N-[[2-(1-ethylpyrazol-4-yl)oxan-3-yl]methyl]-2-methylpropan-2-amine
CID 103571051
(2R,3R)-2-(1-ethylpyrazol-4-yl)-N-[(1-ethylsulfanylcyclopropyl)methyl]oxane-3-carboxamide
CID 136584080
5-[[(2R,3S)-2-(1-ethylpyrazol-4-yl)oxan-3-yl]methylcarbamoyl]furan-2-carboxylic acid
CID 146135749
N-[4-[[(2R,3S)-2-(1-ethylpyrazol-4-yl)oxan-3-yl]amino]cyclohexyl]acetamide
CID 128981450
2-(1-ethylpyrazol-4-yl)oxolan-3-amine
CID 103848592
(2S,3S)-N-(2-ethoxyethyl)-2-(1-ethylpyrazol-4-yl)-N-methyloxolane-3-carboxamide
CID 129005878
[(2R,3S)-2-(1-ethylpyrazol-4-yl)oxolan-3-yl]methanamine
CID 96835165
butyl 2-[[(2S,3R)-2-(1-ethylpyrazol-4-yl)oxan-3-yl]amino]propanoate
CID 136588873
1-[(2R,3S)-2-(1-ethylpyrazol-4-yl)oxan-3-yl]-3-(1,3-thiazol-4-ylmethyl)urea
CID 128970251

Frequently Asked Questions

What is the IUPAC name of [(2R,3R)-2-(1-ethylpyrazol-4-yl)oxan-3-yl]-[3-(2-hydroxypropan-2-yl)azetidin-1-yl]methanone?
The IUPAC name of [(2R,3R)-2-(1-ethylpyrazol-4-yl)oxan-3-yl]-[3-(2-hydroxypropan-2-yl)azetidin-1-yl]methanone (CID 128736435) is [(2R,3R)-2-(1-ethylpyrazol-4-yl)oxan-3-yl]-[3-(2-hydroxypropan-2-yl)azetidin-1-yl]methanone.
What is the SMILES notation for [(2R,3R)-2-(1-ethylpyrazol-4-yl)oxan-3-yl]-[3-(2-hydroxypropan-2-yl)azetidin-1-yl]methanone?
The canonical SMILES for [(2R,3R)-2-(1-ethylpyrazol-4-yl)oxan-3-yl]-[3-(2-hydroxypropan-2-yl)azetidin-1-yl]methanone is CCn1cc([C@@H]2OCCC[C@H]2C(=O)N2CC(C(C)(C)O)C2)cn1.
What is the InChIKey of [(2R,3R)-2-(1-ethylpyrazol-4-yl)oxan-3-yl]-[3-(2-hydroxypropan-2-yl)azetidin-1-yl]methanone?
The InChIKey is LPHZNPQBEDHKRF-CABCVRRESA-N. The full InChI is InChI=1S/C17H27N3O3/c1-4-20-9-12(8-18-20)15-14(6-5-7-23-15)16(21)19-10-13(11-19)17(2,3)22/h8-9,13-15,22H,4-7,10-11H2,1-3H3/t14-,15+/m1/s1.
What are the key properties of [(2R,3R)-2-(1-ethylpyrazol-4-yl)oxan-3-yl]-[3-(2-hydroxypropan-2-yl)azetidin-1-yl]methanone?
[(2R,3R)-2-(1-ethylpyrazol-4-yl)oxan-3-yl]-[3-(2-hydroxypropan-2-yl)azetidin-1-yl]methanone has a molecular weight of 321.42 g/mol, XLogP of 1.60, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R)-2-(1-ethylpyrazol-4-yl)oxan-3-yl]-[3-(2-hydroxypropan-2-yl)azetidin-1-yl]methanone is sourced from PubChem (CID 128736435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).