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

C12H18ClN3O2 — CID 102811387

IUPAC[3-(chloromethyl)morpholin-4-yl]-(3-ethyl-1-methylpyrazol-4-yl)methanone
SMILESCCc1nn(C)cc1C(=O)N1CCOCC1CCl
InChIInChI=1S/C12H18ClN3O2/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
InChIKeySSDCMWICHKKMSV-UHFFFAOYSA-N
MW271.75 g/mol
LogP1.06
Rot. Bonds3

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

[3-(chloromethyl)morpholin-4-yl]-(3-ethyl-1-methylpyrazol-4-yl)methanone (PubChem CID 102811387) has the molecular formula C12H18ClN3O2 and a molecular weight of 271.75 g/mol. Its IUPAC name is [3-(chloromethyl)morpholin-4-yl]-(3-ethyl-1-methylpyrazol-4-yl)methanone.

Molecular Properties

Compound Name[3-(chloromethyl)morpholin-4-yl]-(3-ethyl-1-methylpyrazol-4-yl)methanone
PubChem CID102811387
Molecular FormulaC12H18ClN3O2
Molecular Weight271.75 g/mol
Exact Mass271.11
IUPAC Name[3-(chloromethyl)morpholin-4-yl]-(3-ethyl-1-methylpyrazol-4-yl)methanone
SMILESCCc1nn(C)cc1C(=O)N1CCOCC1CCl
InChIInChI=1S/C12H18ClN3O2/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
InChIKeySSDCMWICHKKMSV-UHFFFAOYSA-N
XLogP1.06
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.75
LogP ≤ 51.06
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-(bromomethyl)morpholin-4-yl]-(3-ethyl-1-methylpyrazol-4-yl)methanone
CID 102811388
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
4-(3-ethyl-1-methylpyrazole-4-carbonyl)morpholine-2-carboxylic acid
CID 102810153
(3-ethyl-1-methylpyrazol-4-yl)-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 102811060
[3-(chloromethyl)morpholin-4-yl]-(2,4-dibromophenyl)methanone
CID 107941454
2-[4-(3-ethyl-6-methylpyridazine-4-carbonyl)morpholin-3-yl]acetic acid
CID 104669843
[5-chloro-2-(methylamino)-4-pyridinyl]-(3-ethylmorpholin-4-yl)methanone
CID 114922378
(5-amino-2-chloro-4-pyridinyl)-(3-ethylmorpholin-4-yl)methanone
CID 114089389
(4-chloro-1,5-dimethylpyrazol-3-yl)-[(3S)-3-ethylmorpholin-4-yl]methanone
CID 70772303
[3-(chloromethyl)morpholin-4-yl]-(4-hydroxy-3-methylphenyl)methanone
CID 107673227

Frequently Asked Questions

What is the IUPAC name of [3-(chloromethyl)morpholin-4-yl]-(3-ethyl-1-methylpyrazol-4-yl)methanone?
The IUPAC name of [3-(chloromethyl)morpholin-4-yl]-(3-ethyl-1-methylpyrazol-4-yl)methanone (CID 102811387) is [3-(chloromethyl)morpholin-4-yl]-(3-ethyl-1-methylpyrazol-4-yl)methanone.
What is the SMILES notation for [3-(chloromethyl)morpholin-4-yl]-(3-ethyl-1-methylpyrazol-4-yl)methanone?
The canonical SMILES for [3-(chloromethyl)morpholin-4-yl]-(3-ethyl-1-methylpyrazol-4-yl)methanone is CCc1nn(C)cc1C(=O)N1CCOCC1CCl.
What is the InChIKey of [3-(chloromethyl)morpholin-4-yl]-(3-ethyl-1-methylpyrazol-4-yl)methanone?
The InChIKey is SSDCMWICHKKMSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClN3O2/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-(chloromethyl)morpholin-4-yl]-(3-ethyl-1-methylpyrazol-4-yl)methanone?
[3-(chloromethyl)morpholin-4-yl]-(3-ethyl-1-methylpyrazol-4-yl)methanone has a molecular weight of 271.75 g/mol, XLogP of 1.06, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(chloromethyl)morpholin-4-yl]-(3-ethyl-1-methylpyrazol-4-yl)methanone is sourced from PubChem (CID 102811387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).