5-(2-chloroethyl)-3-(1-methylpyrazol-4-yl)-1,2-oxazole

C9H10ClN3O — CID 130517133

IUPAC5-(2-chloroethyl)-3-(1-methylpyrazol-4-yl)-1,2-oxazole
SMILESCn1cc(-c2cc(CCCl)on2)cn1
InChIInChI=1S/C9H10ClN3O/c1-13-6-7(5-11-13)9-4-8(2-3-10)14-12-9/h4-6H,2-3H2,1H3
InChIKeyULFJZRNGJAVYMA-UHFFFAOYSA-N
MW211.65 g/mol
LogP1.86
Rot. Bonds3

About 5-(2-chloroethyl)-3-(1-methylpyrazol-4-yl)-1,2-oxazole

5-(2-chloroethyl)-3-(1-methylpyrazol-4-yl)-1,2-oxazole (PubChem CID 130517133) has the molecular formula C9H10ClN3O and a molecular weight of 211.65 g/mol. Its IUPAC name is 5-(2-chloroethyl)-3-(1-methylpyrazol-4-yl)-1,2-oxazole.

Molecular Properties

Compound Name5-(2-chloroethyl)-3-(1-methylpyrazol-4-yl)-1,2-oxazole
PubChem CID130517133
Molecular FormulaC9H10ClN3O
Molecular Weight211.65 g/mol
Exact Mass211.05
IUPAC Name5-(2-chloroethyl)-3-(1-methylpyrazol-4-yl)-1,2-oxazole
SMILESCn1cc(-c2cc(CCCl)on2)cn1
InChIInChI=1S/C9H10ClN3O/c1-13-6-7(5-11-13)9-4-8(2-3-10)14-12-9/h4-6H,2-3H2,1H3
InChIKeyULFJZRNGJAVYMA-UHFFFAOYSA-N
XLogP1.86
TPSA43.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.65
LogP ≤ 51.86
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-[3-(1-methylpyrazol-4-yl)-1,2-oxazol-5-yl]ethanamine
CID 116642488
5-chloro-N-[[3-(1-methylpyrazol-4-yl)-1,2-oxazol-5-yl]methyl]-2-propoxyaniline
CID 126791418
[1-[[3-(1-methylpyrazol-4-yl)-1,2-oxazol-5-yl]methyl]-3-phenylpyrrolidin-3-yl]methanol
CID 154779704
2-methoxy-N-[[3-(1-methylpyrazol-4-yl)-1,2-oxazol-5-yl]methyl]-5-(methylsulfonylmethyl)aniline
CID 167829248
5-methyl-3-[4-(1-methylpyrazol-4-yl)phenyl]-1,2-oxazole
CID 155277374
5-(bromomethyl)-3-(1-propylpyrazol-4-yl)-1,2-oxazole
CID 103573299
3-(1-methylpyrazol-4-yl)-5-[[(3S)-3-phenoxypyrrolidin-1-yl]methyl]-1,2-oxazole
CID 124883129
5-[(3-cyclopropyl-4-nitropyrazol-1-yl)methyl]-3-(1-methylpyrazol-4-yl)-1,2-oxazole
CID 99843049
(3S)-N-methyl-2-[[3-(1-methylpyrazol-4-yl)-1,2-oxazol-5-yl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 136583018
[(1R)-2-[[3-(1-methylpyrazol-4-yl)-1,2-oxazol-5-yl]methyl]-3,4-dihydro-1H-isoquinolin-1-yl]methanol
CID 164640886
[2-[[3-(1-methylpyrazol-4-yl)-1,2-oxazol-5-yl]methyl]-3,4-dihydro-1H-isoquinolin-1-yl]methanol
CID 126780951
5-[[(3S)-3-(2,5-difluorophenyl)piperidin-1-yl]methyl]-3-(1-methylpyrazol-4-yl)-1,2-oxazole
CID 99834149

Frequently Asked Questions

What is the IUPAC name of 5-(2-chloroethyl)-3-(1-methylpyrazol-4-yl)-1,2-oxazole?
The IUPAC name of 5-(2-chloroethyl)-3-(1-methylpyrazol-4-yl)-1,2-oxazole (CID 130517133) is 5-(2-chloroethyl)-3-(1-methylpyrazol-4-yl)-1,2-oxazole.
What is the SMILES notation for 5-(2-chloroethyl)-3-(1-methylpyrazol-4-yl)-1,2-oxazole?
The canonical SMILES for 5-(2-chloroethyl)-3-(1-methylpyrazol-4-yl)-1,2-oxazole is Cn1cc(-c2cc(CCCl)on2)cn1.
What is the InChIKey of 5-(2-chloroethyl)-3-(1-methylpyrazol-4-yl)-1,2-oxazole?
The InChIKey is ULFJZRNGJAVYMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10ClN3O/c1-13-6-7(5-11-13)9-4-8(2-3-10)14-12-9/h4-6H,2-3H2,1H3.
What are the key properties of 5-(2-chloroethyl)-3-(1-methylpyrazol-4-yl)-1,2-oxazole?
5-(2-chloroethyl)-3-(1-methylpyrazol-4-yl)-1,2-oxazole has a molecular weight of 211.65 g/mol, XLogP of 1.86, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-chloroethyl)-3-(1-methylpyrazol-4-yl)-1,2-oxazole is sourced from PubChem (CID 130517133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).