4-(chloromethyl)-3,5-dimethyl-1-[2-(oxolan-2-yl)ethyl]pyrazole

C12H19ClN2O — CID 65161690

IUPAC4-(chloromethyl)-3,5-dimethyl-1-[2-(oxolan-2-yl)ethyl]pyrazole
SMILESCc1nn(CCC2CCCO2)c(C)c1CCl
InChIInChI=1S/C12H19ClN2O/c1-9-12(8-13)10(2)15(14-9)6-5-11-4-3-7-16-11/h11H,3-8H2,1-2H3
InChIKeyBRHLJVVGZAJSGR-UHFFFAOYSA-N
MW242.75 g/mol
LogP2.81
Rot. Bonds4

About 4-(chloromethyl)-3,5-dimethyl-1-[2-(oxolan-2-yl)ethyl]pyrazole

4-(chloromethyl)-3,5-dimethyl-1-[2-(oxolan-2-yl)ethyl]pyrazole (PubChem CID 65161690) has the molecular formula C12H19ClN2O and a molecular weight of 242.75 g/mol. Its IUPAC name is 4-(chloromethyl)-3,5-dimethyl-1-[2-(oxolan-2-yl)ethyl]pyrazole.

Molecular Properties

Compound Name4-(chloromethyl)-3,5-dimethyl-1-[2-(oxolan-2-yl)ethyl]pyrazole
PubChem CID65161690
Molecular FormulaC12H19ClN2O
Molecular Weight242.75 g/mol
Exact Mass242.12
IUPAC Name4-(chloromethyl)-3,5-dimethyl-1-[2-(oxolan-2-yl)ethyl]pyrazole
SMILESCc1nn(CCC2CCCO2)c(C)c1CCl
InChIInChI=1S/C12H19ClN2O/c1-9-12(8-13)10(2)15(14-9)6-5-11-4-3-7-16-11/h11H,3-8H2,1-2H3
InChIKeyBRHLJVVGZAJSGR-UHFFFAOYSA-N
XLogP2.81
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.75
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[3,5-dimethyl-1-[2-(oxolan-2-yl)ethyl]pyrazol-4-yl]-N-ethylethanamine
CID 65165295
[3,5-dimethyl-1-(oxolan-2-ylmethyl)pyrazol-4-yl]methanamine
CID 62550168
1-[3,5-dimethyl-1-[2-(oxolan-2-yl)ethyl]pyrazol-4-yl]propan-1-ol
CID 65165219
N-[[3,5-dimethyl-1-[3-(oxolan-2-yl)propyl]pyrazol-4-yl]methyl]-2-methylpropan-2-amine
CID 65165270
N-[2-[3,5-dimethyl-1-[3-(oxolan-2-yl)propyl]pyrazol-4-yl]ethyl]propan-2-amine
CID 65165350
3,5-dimethyl-1-[3-(oxolan-2-yl)propyl]pyrazole-4-sulfonyl chloride
CID 65165875
2-(1-ethyl-3,5-dimethylpyrazol-4-yl)-N-(oxolan-2-ylmethyl)ethanamine
CID 63106546
2-[3,5-dimethyl-1-(oxan-2-ylmethyl)pyrazol-4-yl]ethanamine
CID 62730584
ethyl 5-(chloromethyl)-1-[2-(oxolan-2-yl)ethyl]triazole-4-carboxylate
CID 103109155
1-[3,5-diethyl-1-[2-(oxolan-2-yl)ethyl]pyrazol-4-yl]-N-methylmethanamine
CID 82697791
2-[3,5-diethyl-1-[2-(oxolan-2-yl)ethyl]pyrazol-4-yl]ethanamine
CID 82699798
4-(chloromethyl)-1-ethyl-3,5-dimethylpyrazole
CID 43648133

Frequently Asked Questions

What is the IUPAC name of 4-(chloromethyl)-3,5-dimethyl-1-[2-(oxolan-2-yl)ethyl]pyrazole?
The IUPAC name of 4-(chloromethyl)-3,5-dimethyl-1-[2-(oxolan-2-yl)ethyl]pyrazole (CID 65161690) is 4-(chloromethyl)-3,5-dimethyl-1-[2-(oxolan-2-yl)ethyl]pyrazole.
What is the SMILES notation for 4-(chloromethyl)-3,5-dimethyl-1-[2-(oxolan-2-yl)ethyl]pyrazole?
The canonical SMILES for 4-(chloromethyl)-3,5-dimethyl-1-[2-(oxolan-2-yl)ethyl]pyrazole is Cc1nn(CCC2CCCO2)c(C)c1CCl.
What is the InChIKey of 4-(chloromethyl)-3,5-dimethyl-1-[2-(oxolan-2-yl)ethyl]pyrazole?
The InChIKey is BRHLJVVGZAJSGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19ClN2O/c1-9-12(8-13)10(2)15(14-9)6-5-11-4-3-7-16-11/h11H,3-8H2,1-2H3.
What are the key properties of 4-(chloromethyl)-3,5-dimethyl-1-[2-(oxolan-2-yl)ethyl]pyrazole?
4-(chloromethyl)-3,5-dimethyl-1-[2-(oxolan-2-yl)ethyl]pyrazole has a molecular weight of 242.75 g/mol, XLogP of 2.81, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-3,5-dimethyl-1-[2-(oxolan-2-yl)ethyl]pyrazole is sourced from PubChem (CID 65161690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).