[3-(bromomethyl)morpholin-4-yl]-(3-ethyl-1-methylpyrazol-4-yl)methanone

C12H18BrN3O2 — CID 102811388

IUPAC[3-(bromomethyl)morpholin-4-yl]-(3-ethyl-1-methylpyrazol-4-yl)methanone
SMILESCCc1nn(C)cc1C(=O)N1CCOCC1CBr
InChIInChI=1S/C12H18BrN3O2/c1-3-11-10(7-15(2)14-11)12(17)16-4-5-18-8-9(16)6-13/h7,9H,3-6,8H2,1-2H3
InChIKeyKCUQOIYAKJKLBK-UHFFFAOYSA-N
MW316.20 g/mol
LogP1.22
Rot. Bonds3

About [3-(bromomethyl)morpholin-4-yl]-(3-ethyl-1-methylpyrazol-4-yl)methanone

[3-(bromomethyl)morpholin-4-yl]-(3-ethyl-1-methylpyrazol-4-yl)methanone (PubChem CID 102811388) has the molecular formula C12H18BrN3O2 and a molecular weight of 316.20 g/mol. Its IUPAC name is [3-(bromomethyl)morpholin-4-yl]-(3-ethyl-1-methylpyrazol-4-yl)methanone.

Molecular Properties

Compound Name[3-(bromomethyl)morpholin-4-yl]-(3-ethyl-1-methylpyrazol-4-yl)methanone
PubChem CID102811388
Molecular FormulaC12H18BrN3O2
Molecular Weight316.20 g/mol
Exact Mass315.06
IUPAC Name[3-(bromomethyl)morpholin-4-yl]-(3-ethyl-1-methylpyrazol-4-yl)methanone
SMILESCCc1nn(C)cc1C(=O)N1CCOCC1CBr
InChIInChI=1S/C12H18BrN3O2/c1-3-11-10(7-15(2)14-11)12(17)16-4-5-18-8-9(16)6-13/h7,9H,3-6,8H2,1-2H3
InChIKeyKCUQOIYAKJKLBK-UHFFFAOYSA-N
XLogP1.22
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 ≤ 51.22
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

[3-(chloromethyl)morpholin-4-yl]-(3-ethyl-1-methylpyrazol-4-yl)methanone
CID 102811387
2-[4-(1,3-dimethylpyrazole-4-carbonyl)morpholin-3-yl]acetic acid
CID 102801314
[3-(hydroxymethyl)morpholin-4-yl]-(3-methoxy-1-methylpyrazol-4-yl)methanone
CID 71785828
1-[1-(3-ethyl-1-methylpyrazole-4-carbonyl)piperidin-2-yl]propan-2-one
CID 102810537
[3-(bromomethyl)morpholin-4-yl]-(5-methylfuran-3-yl)methanone
CID 114823430
(3-ethyl-1-methylpyrazol-4-yl)-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 102811060
4-(3-ethyl-1-methylpyrazole-4-carbonyl)morpholine-2-carboxylic acid
CID 102810153
2-[4-(3-ethyl-6-methylpyridazine-4-carbonyl)morpholin-3-yl]acetic acid
CID 104669843
[3-(2-bromoethyl)pyrrolidin-1-yl]-(3-ethyl-1-methylpyrazol-4-yl)methanone
CID 102811396
(3-ethyl-1-methylpyrazol-4-yl)-[2-(2-hydroxycyclopentyl)pyrrolidin-1-yl]methanone
CID 102810898
3-(3-ethyl-1-methylpyrazole-4-carbonyl)-1,3-thiazolidine-4-carboxylic acid
CID 102810088
(3-ethyl-1-methylpyrazol-4-yl)-[3-(hydroxymethyl)azetidin-1-yl]methanone
CID 104920830

Frequently Asked Questions

What is the IUPAC name of [3-(bromomethyl)morpholin-4-yl]-(3-ethyl-1-methylpyrazol-4-yl)methanone?
The IUPAC name of [3-(bromomethyl)morpholin-4-yl]-(3-ethyl-1-methylpyrazol-4-yl)methanone (CID 102811388) is [3-(bromomethyl)morpholin-4-yl]-(3-ethyl-1-methylpyrazol-4-yl)methanone.
What is the SMILES notation for [3-(bromomethyl)morpholin-4-yl]-(3-ethyl-1-methylpyrazol-4-yl)methanone?
The canonical SMILES for [3-(bromomethyl)morpholin-4-yl]-(3-ethyl-1-methylpyrazol-4-yl)methanone is CCc1nn(C)cc1C(=O)N1CCOCC1CBr.
What is the InChIKey of [3-(bromomethyl)morpholin-4-yl]-(3-ethyl-1-methylpyrazol-4-yl)methanone?
The InChIKey is KCUQOIYAKJKLBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrN3O2/c1-3-11-10(7-15(2)14-11)12(17)16-4-5-18-8-9(16)6-13/h7,9H,3-6,8H2,1-2H3.
What are the key properties of [3-(bromomethyl)morpholin-4-yl]-(3-ethyl-1-methylpyrazol-4-yl)methanone?
[3-(bromomethyl)morpholin-4-yl]-(3-ethyl-1-methylpyrazol-4-yl)methanone has a molecular weight of 316.20 g/mol, XLogP of 1.22, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(bromomethyl)morpholin-4-yl]-(3-ethyl-1-methylpyrazol-4-yl)methanone is sourced from PubChem (CID 102811388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).