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

C9H12ClN3O2 — CID 81210941

IUPAC[2-(chloromethyl)morpholin-4-yl]-(1H-pyrazol-4-yl)methanone
SMILESO=C(c1cn[nH]c1)N1CCOC(CCl)C1
InChIInChI=1S/C9H12ClN3O2/c10-3-8-6-13(1-2-15-8)9(14)7-4-11-12-5-7/h4-5,8H,1-3,6H2,(H,11,12)
InChIKeyWSYOFJTWRLVJOX-UHFFFAOYSA-N
MW229.67 g/mol
LogP0.49
Rot. Bonds2

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

[2-(chloromethyl)morpholin-4-yl]-(1H-pyrazol-4-yl)methanone (PubChem CID 81210941) 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-4-yl)methanone.

Molecular Properties

Compound Name[2-(chloromethyl)morpholin-4-yl]-(1H-pyrazol-4-yl)methanone
PubChem CID81210941
Molecular FormulaC9H12ClN3O2
Molecular Weight229.67 g/mol
Exact Mass229.06
IUPAC Name[2-(chloromethyl)morpholin-4-yl]-(1H-pyrazol-4-yl)methanone
SMILESO=C(c1cn[nH]c1)N1CCOC(CCl)C1
InChIInChI=1S/C9H12ClN3O2/c10-3-8-6-13(1-2-15-8)9(14)7-4-11-12-5-7/h4-5,8H,1-3,6H2,(H,11,12)
InChIKeyWSYOFJTWRLVJOX-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

[(2R)-2-[[cyclopropylmethyl(methyl)amino]methyl]morpholin-4-yl]-(1H-pyrazol-4-yl)methanone
CID 129334520
[2-(chloromethyl)morpholin-4-yl]-(1H-pyrazol-5-yl)methanone
CID 81209890
[2-(4-fluorophenyl)morpholin-4-yl]-(1H-pyrazol-4-yl)methanone
CID 60958921
(4-tert-butylphenyl)-[2-(chloromethyl)morpholin-4-yl]methanone
CID 81210456
[2-(chloromethyl)morpholin-4-yl]-(3,4-dimethoxyphenyl)methanone
CID 81210339
[(2S)-2-(3,4-difluorophenyl)morpholin-4-yl]-(1H-pyrazol-4-yl)methanone
CID 124605948
[2-(chloromethyl)morpholin-4-yl]-(4-fluoro-3-methylphenyl)methanone
CID 81210108
[(2R)-2-(2,4-difluorophenyl)morpholin-4-yl]-(1H-pyrazol-4-yl)methanone
CID 124618941
[2-(bromomethyl)morpholin-4-yl]-pyrimidin-5-ylmethanone
CID 102922742
azetidin-1-yl(1H-pyrazol-4-yl)methanone
CID 130157927
[2-(chloromethyl)morpholin-4-yl]-(1,3-diethylpyrazol-5-yl)methanone
CID 81210449
[2-(chloromethyl)morpholin-4-yl]-(5-chlorothiophen-2-yl)methanone
CID 81210583

Frequently Asked Questions

What is the IUPAC name of [2-(chloromethyl)morpholin-4-yl]-(1H-pyrazol-4-yl)methanone?
The IUPAC name of [2-(chloromethyl)morpholin-4-yl]-(1H-pyrazol-4-yl)methanone (CID 81210941) is [2-(chloromethyl)morpholin-4-yl]-(1H-pyrazol-4-yl)methanone.
What is the SMILES notation for [2-(chloromethyl)morpholin-4-yl]-(1H-pyrazol-4-yl)methanone?
The canonical SMILES for [2-(chloromethyl)morpholin-4-yl]-(1H-pyrazol-4-yl)methanone is O=C(c1cn[nH]c1)N1CCOC(CCl)C1.
What is the InChIKey of [2-(chloromethyl)morpholin-4-yl]-(1H-pyrazol-4-yl)methanone?
The InChIKey is WSYOFJTWRLVJOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12ClN3O2/c10-3-8-6-13(1-2-15-8)9(14)7-4-11-12-5-7/h4-5,8H,1-3,6H2,(H,11,12).
What are the key properties of [2-(chloromethyl)morpholin-4-yl]-(1H-pyrazol-4-yl)methanone?
[2-(chloromethyl)morpholin-4-yl]-(1H-pyrazol-4-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-4-yl)methanone is sourced from PubChem (CID 81210941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).