4-[[3-(chloromethyl)-2-methyloxolan-3-yl]methyl]-1-ethylpyrazole

C12H19ClN2O — CID 114535745

IUPAC4-[[3-(chloromethyl)-2-methyloxolan-3-yl]methyl]-1-ethylpyrazole
SMILESCCn1cc(CC2(CCl)CCOC2C)cn1
InChIInChI=1S/C12H19ClN2O/c1-3-15-8-11(7-14-15)6-12(9-13)4-5-16-10(12)2/h7-8,10H,3-6,9H2,1-2H3
InChIKeyMVRYXZDYASTHCT-UHFFFAOYSA-N
MW242.75 g/mol
LogP2.48
Rot. Bonds4

About 4-[[3-(chloromethyl)-2-methyloxolan-3-yl]methyl]-1-ethylpyrazole

4-[[3-(chloromethyl)-2-methyloxolan-3-yl]methyl]-1-ethylpyrazole (PubChem CID 114535745) has the molecular formula C12H19ClN2O and a molecular weight of 242.75 g/mol. Its IUPAC name is 4-[[3-(chloromethyl)-2-methyloxolan-3-yl]methyl]-1-ethylpyrazole.

Molecular Properties

Compound Name4-[[3-(chloromethyl)-2-methyloxolan-3-yl]methyl]-1-ethylpyrazole
PubChem CID114535745
Molecular FormulaC12H19ClN2O
Molecular Weight242.75 g/mol
Exact Mass242.12
IUPAC Name4-[[3-(chloromethyl)-2-methyloxolan-3-yl]methyl]-1-ethylpyrazole
SMILESCCn1cc(CC2(CCl)CCOC2C)cn1
InChIInChI=1S/C12H19ClN2O/c1-3-15-8-11(7-14-15)6-12(9-13)4-5-16-10(12)2/h7-8,10H,3-6,9H2,1-2H3
InChIKeyMVRYXZDYASTHCT-UHFFFAOYSA-N
XLogP2.48
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 ≤ 52.48
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

4-[[3-(chloromethyl)-2-cyclopropyloxolan-3-yl]methyl]-1-ethylpyrazole
CID 113420937
[2-methyl-3-[(1-methylpyrazol-4-yl)methyl]oxolan-3-yl]methanamine
CID 114534040
2-methyl-N-[[2-methyl-3-[(1-methylpyrazol-4-yl)methyl]oxolan-3-yl]methyl]propan-2-amine
CID 114535006
1-ethyl-4-(oxiran-2-ylmethyl)pyrazole
CID 115410523
N-[[1-[(1-ethylpyrazol-4-yl)methyl]cyclobutyl]methyl]propan-2-amine
CID 65194328
N-[[1-[(1-ethylpyrazol-4-yl)methyl]cyclobutyl]methyl]ethanamine
CID 65194929
1-ethyl-N-[(1-ethylpyrazol-4-yl)methyl]cyclobutan-1-amine
CID 115673834
N-[[1-(chloromethyl)cyclohexyl]methyl]-1-(1-ethylpyrazol-4-yl)methanamine
CID 113359893
N-[[4-[(1-ethylpyrazol-4-yl)methyl]oxan-4-yl]methyl]-2-methylpropan-2-amine
CID 62904878
1-(1,4-dioxan-2-yl)-N-[(1-ethylpyrazol-4-yl)methyl]methanamine
CID 62126007
1-ethyl-4-[(3-methylazetidin-3-yl)methyl]pyrazole
CID 79452025
N-[[1-[(1-ethylpyrazol-4-yl)methyl]cyclopropyl]methyl]propan-1-amine
CID 66024888

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(chloromethyl)-2-methyloxolan-3-yl]methyl]-1-ethylpyrazole?
The IUPAC name of 4-[[3-(chloromethyl)-2-methyloxolan-3-yl]methyl]-1-ethylpyrazole (CID 114535745) is 4-[[3-(chloromethyl)-2-methyloxolan-3-yl]methyl]-1-ethylpyrazole.
What is the SMILES notation for 4-[[3-(chloromethyl)-2-methyloxolan-3-yl]methyl]-1-ethylpyrazole?
The canonical SMILES for 4-[[3-(chloromethyl)-2-methyloxolan-3-yl]methyl]-1-ethylpyrazole is CCn1cc(CC2(CCl)CCOC2C)cn1.
What is the InChIKey of 4-[[3-(chloromethyl)-2-methyloxolan-3-yl]methyl]-1-ethylpyrazole?
The InChIKey is MVRYXZDYASTHCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19ClN2O/c1-3-15-8-11(7-14-15)6-12(9-13)4-5-16-10(12)2/h7-8,10H,3-6,9H2,1-2H3.
What are the key properties of 4-[[3-(chloromethyl)-2-methyloxolan-3-yl]methyl]-1-ethylpyrazole?
4-[[3-(chloromethyl)-2-methyloxolan-3-yl]methyl]-1-ethylpyrazole has a molecular weight of 242.75 g/mol, XLogP of 2.48, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(chloromethyl)-2-methyloxolan-3-yl]methyl]-1-ethylpyrazole is sourced from PubChem (CID 114535745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).