[2-(chloromethyl)morpholin-4-yl]-(1H-pyrazol-5-yl)methanone

C9H12ClN3O2 — CID 81209890

IUPAC[2-(chloromethyl)morpholin-4-yl]-(1H-pyrazol-5-yl)methanone
SMILESO=C(c1ccn[nH]1)N1CCOC(CCl)C1
InChIInChI=1S/C9H12ClN3O2/c10-5-7-6-13(3-4-15-7)9(14)8-1-2-11-12-8/h1-2,7H,3-6H2,(H,11,12)
InChIKeyMLQNXXDIVIILFW-UHFFFAOYSA-N
MW229.67 g/mol
LogP0.49
Rot. Bonds2

About [2-(chloromethyl)morpholin-4-yl]-(1H-pyrazol-5-yl)methanone

[2-(chloromethyl)morpholin-4-yl]-(1H-pyrazol-5-yl)methanone (PubChem CID 81209890) has the molecular formula C9H12ClN3O2 and a molecular weight of 229.67 g/mol. Its IUPAC name is [2-(chloromethyl)morpholin-4-yl]-(1H-pyrazol-5-yl)methanone.

Molecular Properties

Compound Name[2-(chloromethyl)morpholin-4-yl]-(1H-pyrazol-5-yl)methanone
PubChem CID81209890
Molecular FormulaC9H12ClN3O2
Molecular Weight229.67 g/mol
Exact Mass229.06
IUPAC Name[2-(chloromethyl)morpholin-4-yl]-(1H-pyrazol-5-yl)methanone
SMILESO=C(c1ccn[nH]1)N1CCOC(CCl)C1
InChIInChI=1S/C9H12ClN3O2/c10-5-7-6-13(3-4-15-7)9(14)8-1-2-11-12-8/h1-2,7H,3-6H2,(H,11,12)
InChIKeyMLQNXXDIVIILFW-UHFFFAOYSA-N
XLogP0.49
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.67
LogP ≤ 50.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[2-(hydroxymethyl)morpholin-4-yl]-(1H-pyrazol-5-yl)methanone
CID 81208376
[2-(chloromethyl)morpholin-4-yl]-(1H-pyrazol-4-yl)methanone
CID 81210941
[2-(1-aminoethyl)morpholin-4-yl]-(1H-pyrazol-5-yl)methanone
CID 81485136
(6-bromo-1,4-oxazepan-4-yl)-(1H-pyrazol-5-yl)methanone
CID 130940185
[(2S)-2-(2-methylpyrimidin-4-yl)morpholin-4-yl]-(1H-pyrazol-5-yl)methanone
CID 124993182
[(3S)-3-hydroxypyrrolidin-1-yl]-(1H-pyrazol-5-yl)methanone
CID 79029409
[2-(chloromethyl)morpholin-4-yl]-(5-chlorothiophen-2-yl)methanone
CID 81210583
(4-tert-butylphenyl)-[2-(chloromethyl)morpholin-4-yl]methanone
CID 81210456
[2-(chloromethyl)morpholin-4-yl]-(2,5-dichlorophenyl)methanone
CID 81210817
1H-pyrazol-5-yl-[2-(6-pyrimidin-5-yl-2-pyridinyl)morpholin-4-yl]methanone
CID 155983957
(2-chloro-5-hydroxyphenyl)-[2-(chloromethyl)morpholin-4-yl]methanone
CID 106503111
1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl(1H-pyrazol-5-yl)methanone
CID 131643393

Frequently Asked Questions

What is the IUPAC name of [2-(chloromethyl)morpholin-4-yl]-(1H-pyrazol-5-yl)methanone?
The IUPAC name of [2-(chloromethyl)morpholin-4-yl]-(1H-pyrazol-5-yl)methanone (CID 81209890) is [2-(chloromethyl)morpholin-4-yl]-(1H-pyrazol-5-yl)methanone.
What is the SMILES notation for [2-(chloromethyl)morpholin-4-yl]-(1H-pyrazol-5-yl)methanone?
The canonical SMILES for [2-(chloromethyl)morpholin-4-yl]-(1H-pyrazol-5-yl)methanone is O=C(c1ccn[nH]1)N1CCOC(CCl)C1.
What is the InChIKey of [2-(chloromethyl)morpholin-4-yl]-(1H-pyrazol-5-yl)methanone?
The InChIKey is MLQNXXDIVIILFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12ClN3O2/c10-5-7-6-13(3-4-15-7)9(14)8-1-2-11-12-8/h1-2,7H,3-6H2,(H,11,12).
What are the key properties of [2-(chloromethyl)morpholin-4-yl]-(1H-pyrazol-5-yl)methanone?
[2-(chloromethyl)morpholin-4-yl]-(1H-pyrazol-5-yl)methanone has a molecular weight of 229.67 g/mol, XLogP of 0.49, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(chloromethyl)morpholin-4-yl]-(1H-pyrazol-5-yl)methanone is sourced from PubChem (CID 81209890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).