[2-(bromomethyl)morpholin-4-yl]-(2-ethyl-5-methylpyrazol-3-yl)methanone

C12H18BrN3O2 — CID 81210351

IUPAC[2-(bromomethyl)morpholin-4-yl]-(2-ethyl-5-methylpyrazol-3-yl)methanone
SMILESCCn1nc(C)cc1C(=O)N1CCOC(CBr)C1
InChIInChI=1S/C12H18BrN3O2/c1-3-16-11(6-9(2)14-16)12(17)15-4-5-18-10(7-13)8-15/h6,10H,3-5,7-8H2,1-2H3
InChIKeyUODBRDZDGHAPSA-UHFFFAOYSA-N
MW316.20 g/mol
LogP1.45
Rot. Bonds3

About [2-(bromomethyl)morpholin-4-yl]-(2-ethyl-5-methylpyrazol-3-yl)methanone

[2-(bromomethyl)morpholin-4-yl]-(2-ethyl-5-methylpyrazol-3-yl)methanone (PubChem CID 81210351) has the molecular formula C12H18BrN3O2 and a molecular weight of 316.20 g/mol. Its IUPAC name is [2-(bromomethyl)morpholin-4-yl]-(2-ethyl-5-methylpyrazol-3-yl)methanone.

Molecular Properties

Compound Name[2-(bromomethyl)morpholin-4-yl]-(2-ethyl-5-methylpyrazol-3-yl)methanone
PubChem CID81210351
Molecular FormulaC12H18BrN3O2
Molecular Weight316.20 g/mol
Exact Mass315.06
IUPAC Name[2-(bromomethyl)morpholin-4-yl]-(2-ethyl-5-methylpyrazol-3-yl)methanone
SMILESCCn1nc(C)cc1C(=O)N1CCOC(CBr)C1
InChIInChI=1S/C12H18BrN3O2/c1-3-16-11(6-9(2)14-16)12(17)15-4-5-18-10(7-13)8-15/h6,10H,3-5,7-8H2,1-2H3
InChIKeyUODBRDZDGHAPSA-UHFFFAOYSA-N
XLogP1.45
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.20
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-(chloromethyl)morpholin-4-yl]-(1,3-diethylpyrazol-5-yl)methanone
CID 81210449
aziridin-1-yl-(2-ethyl-5-methylpyrazol-3-yl)methanone
CID 127002241
[2-(bromomethyl)morpholin-4-yl]-(3,5-dimethylphenyl)methanone
CID 81210603
(2-ethyl-5-methylpyrazol-3-yl)-(3-methylpiperazin-1-yl)methanone
CID 66121470
2-[4-(2,5-dimethylpyrazole-3-carbonyl)morpholin-2-yl]acetic acid
CID 66421729
[2-(bromomethyl)morpholin-4-yl]-(2,5-dimethylfuran-3-yl)methanone
CID 81209568
(3-amino-4-methylpyrrolidin-1-yl)-(2-ethyl-5-methylpyrazol-3-yl)methanone
CID 103575707
(3-amino-5-methylpiperidin-1-yl)-(2-ethyl-5-methylpyrazol-3-yl)methanone
CID 79994530
1-(2-ethyl-5-methylpyrazole-3-carbonyl)piperidine-3-sulfonamide
CID 64867620
ethyl (3S)-1-(2-ethyl-5-methylpyrazole-3-carbonyl)piperidine-3-carboxylate
CID 81338249
(2-ethyl-5-methylpyrazol-3-yl)-[6-(4-methoxyphenoxy)-1,4-oxazepan-4-yl]methanone
CID 162813442
(2-ethyl-5-methylpyrazol-3-yl)-[(6R)-6-(4-methoxyphenoxy)-1,4-oxazepan-4-yl]methanone
CID 75367743

Frequently Asked Questions

What is the IUPAC name of [2-(bromomethyl)morpholin-4-yl]-(2-ethyl-5-methylpyrazol-3-yl)methanone?
The IUPAC name of [2-(bromomethyl)morpholin-4-yl]-(2-ethyl-5-methylpyrazol-3-yl)methanone (CID 81210351) is [2-(bromomethyl)morpholin-4-yl]-(2-ethyl-5-methylpyrazol-3-yl)methanone.
What is the SMILES notation for [2-(bromomethyl)morpholin-4-yl]-(2-ethyl-5-methylpyrazol-3-yl)methanone?
The canonical SMILES for [2-(bromomethyl)morpholin-4-yl]-(2-ethyl-5-methylpyrazol-3-yl)methanone is CCn1nc(C)cc1C(=O)N1CCOC(CBr)C1.
What is the InChIKey of [2-(bromomethyl)morpholin-4-yl]-(2-ethyl-5-methylpyrazol-3-yl)methanone?
The InChIKey is UODBRDZDGHAPSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrN3O2/c1-3-16-11(6-9(2)14-16)12(17)15-4-5-18-10(7-13)8-15/h6,10H,3-5,7-8H2,1-2H3.
What are the key properties of [2-(bromomethyl)morpholin-4-yl]-(2-ethyl-5-methylpyrazol-3-yl)methanone?
[2-(bromomethyl)morpholin-4-yl]-(2-ethyl-5-methylpyrazol-3-yl)methanone has a molecular weight of 316.20 g/mol, XLogP of 1.45, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(bromomethyl)morpholin-4-yl]-(2-ethyl-5-methylpyrazol-3-yl)methanone is sourced from PubChem (CID 81210351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).