4-(2-bromophenoxy)-1-[(2R)-2-(1-ethylpyrazol-4-yl)morpholin-4-yl]butan-1-one

C19H24BrN3O3 — CID 99795489

IUPAC4-(2-bromophenoxy)-1-[(2R)-2-(1-ethylpyrazol-4-yl)morpholin-4-yl]butan-1-one
SMILESCCn1cc([C@@H]2CN(C(=O)CCCOc3ccccc3Br)CCO2)cn1
InChIInChI=1S/C19H24BrN3O3/c1-2-23-13-15(12-21-23)18-14-22(9-11-26-18)19(24)8-5-10-25-17-7-4-3-6-16(17)20/h3-4,6-7,12-13,18H,2,5,8-11,14H2,1H3/t18-/m0/s1
InChIKeyOJXZBEWBGVQJSQ-SFHVURJKSA-N
MW422.32 g/mol
LogP3.42
Rot. Bonds7

About 4-(2-bromophenoxy)-1-[(2R)-2-(1-ethylpyrazol-4-yl)morpholin-4-yl]butan-1-one

4-(2-bromophenoxy)-1-[(2R)-2-(1-ethylpyrazol-4-yl)morpholin-4-yl]butan-1-one (PubChem CID 99795489) has the molecular formula C19H24BrN3O3 and a molecular weight of 422.32 g/mol. Its IUPAC name is 4-(2-bromophenoxy)-1-[(2R)-2-(1-ethylpyrazol-4-yl)morpholin-4-yl]butan-1-one.

Molecular Properties

Compound Name4-(2-bromophenoxy)-1-[(2R)-2-(1-ethylpyrazol-4-yl)morpholin-4-yl]butan-1-one
PubChem CID99795489
Molecular FormulaC19H24BrN3O3
Molecular Weight422.32 g/mol
Exact Mass421.10
IUPAC Name4-(2-bromophenoxy)-1-[(2R)-2-(1-ethylpyrazol-4-yl)morpholin-4-yl]butan-1-one
SMILESCCn1cc([C@@H]2CN(C(=O)CCCOc3ccccc3Br)CCO2)cn1
InChIInChI=1S/C19H24BrN3O3/c1-2-23-13-15(12-21-23)18-14-22(9-11-26-18)19(24)8-5-10-25-17-7-4-3-6-16(17)20/h3-4,6-7,12-13,18H,2,5,8-11,14H2,1H3/t18-/m0/s1
InChIKeyOJXZBEWBGVQJSQ-SFHVURJKSA-N
XLogP3.42
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.32
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[2-(1-ethylpyrazol-4-yl)morpholin-4-yl]prop-2-en-1-one
CID 126841376
1-[2-(4-ethylphenyl)morpholin-4-yl]-4-phenoxybutan-1-one
CID 110364018
1-[2-(4-fluorophenyl)morpholin-4-yl]-4-phenoxybutan-1-one
CID 110326763
4-(2-bromophenoxy)-1-[4-(methylamino)piperidin-1-yl]butan-1-one
CID 119562734
(2R)-2-(1-ethylpyrazol-4-yl)-N-[(2S)-2-methyl-3-pyrazol-1-ylpropyl]morpholine-4-carboxamide
CID 99833787
[2-(3,4-dichlorophenyl)morpholin-4-yl]-(1-ethylpyrazol-4-yl)methanone
CID 56755726
(2R)-2-(1-ethylpyrazol-4-yl)-N-[(1S)-1-pyridin-4-ylpropyl]morpholine-4-carboxamide
CID 99827534
(2R)-2-(1-ethylpyrazol-4-yl)-N-[(1R)-1-pyridin-4-ylpropyl]morpholine-4-carboxamide
CID 99827535
1-[(2S)-2-(1,4-dimethylimidazol-2-yl)morpholin-4-yl]-3-(2-fluorophenoxy)propan-1-one
CID 124989348
(2R)-2-(1-ethylpyrazol-4-yl)-N-(5-propan-2-yl-1,3-thiazol-2-yl)morpholine-4-carboxamide
CID 124624168
(2S)-4-[4-(2-fluorophenoxy)butanoyl]morpholine-2-carboxylic acid
CID 125120396
2-methyl-N-[4-oxo-4-(2-phenylmorpholin-4-yl)butyl]propanamide
CID 16894893

Frequently Asked Questions

What is the IUPAC name of 4-(2-bromophenoxy)-1-[(2R)-2-(1-ethylpyrazol-4-yl)morpholin-4-yl]butan-1-one?
The IUPAC name of 4-(2-bromophenoxy)-1-[(2R)-2-(1-ethylpyrazol-4-yl)morpholin-4-yl]butan-1-one (CID 99795489) is 4-(2-bromophenoxy)-1-[(2R)-2-(1-ethylpyrazol-4-yl)morpholin-4-yl]butan-1-one.
What is the SMILES notation for 4-(2-bromophenoxy)-1-[(2R)-2-(1-ethylpyrazol-4-yl)morpholin-4-yl]butan-1-one?
The canonical SMILES for 4-(2-bromophenoxy)-1-[(2R)-2-(1-ethylpyrazol-4-yl)morpholin-4-yl]butan-1-one is CCn1cc([C@@H]2CN(C(=O)CCCOc3ccccc3Br)CCO2)cn1.
What is the InChIKey of 4-(2-bromophenoxy)-1-[(2R)-2-(1-ethylpyrazol-4-yl)morpholin-4-yl]butan-1-one?
The InChIKey is OJXZBEWBGVQJSQ-SFHVURJKSA-N. The full InChI is InChI=1S/C19H24BrN3O3/c1-2-23-13-15(12-21-23)18-14-22(9-11-26-18)19(24)8-5-10-25-17-7-4-3-6-16(17)20/h3-4,6-7,12-13,18H,2,5,8-11,14H2,1H3/t18-/m0/s1.
What are the key properties of 4-(2-bromophenoxy)-1-[(2R)-2-(1-ethylpyrazol-4-yl)morpholin-4-yl]butan-1-one?
4-(2-bromophenoxy)-1-[(2R)-2-(1-ethylpyrazol-4-yl)morpholin-4-yl]butan-1-one has a molecular weight of 422.32 g/mol, XLogP of 3.42, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-bromophenoxy)-1-[(2R)-2-(1-ethylpyrazol-4-yl)morpholin-4-yl]butan-1-one is sourced from PubChem (CID 99795489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).