4-(chloromethyl)-5-ethyl-3-(oxan-4-yl)-1H-pyrazole

C11H17ClN2O — CID 121212828

IUPAC4-(chloromethyl)-5-ethyl-3-(oxan-4-yl)-1H-pyrazole
SMILESCCc1[nH]nc(C2CCOCC2)c1CCl
InChIInChI=1S/C11H17ClN2O/c1-2-10-9(7-12)11(14-13-10)8-3-5-15-6-4-8/h8H,2-7H2,1H3,(H,13,14)
InChIKeyRQQZGWCQJGUQSA-UHFFFAOYSA-N
MW228.72 g/mol
LogP2.60
Rot. Bonds3

About 4-(chloromethyl)-5-ethyl-3-(oxan-4-yl)-1H-pyrazole

4-(chloromethyl)-5-ethyl-3-(oxan-4-yl)-1H-pyrazole (PubChem CID 121212828) has the molecular formula C11H17ClN2O and a molecular weight of 228.72 g/mol. Its IUPAC name is 4-(chloromethyl)-5-ethyl-3-(oxan-4-yl)-1H-pyrazole.

Molecular Properties

Compound Name4-(chloromethyl)-5-ethyl-3-(oxan-4-yl)-1H-pyrazole
PubChem CID121212828
Molecular FormulaC11H17ClN2O
Molecular Weight228.72 g/mol
Exact Mass228.10
IUPAC Name4-(chloromethyl)-5-ethyl-3-(oxan-4-yl)-1H-pyrazole
SMILESCCc1[nH]nc(C2CCOCC2)c1CCl
InChIInChI=1S/C11H17ClN2O/c1-2-10-9(7-12)11(14-13-10)8-3-5-15-6-4-8/h8H,2-7H2,1H3,(H,13,14)
InChIKeyRQQZGWCQJGUQSA-UHFFFAOYSA-N
XLogP2.60
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.72
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[5-ethyl-3-(oxan-4-yl)-1H-pyrazol-4-yl]methanol
CID 121212817
5-ethyl-3-(oxan-4-yl)-1H-pyrazole-4-carboxylic acid
CID 121212806
3-(3-cyclopropyl-5-ethyl-1H-pyrazol-4-yl)propanenitrile
CID 121212864
3-cyclopropyl-5-ethyl-4-methyl-1H-pyrazole
CID 171384521
4-(chloromethyl)-3-cyclopentyl-5-methyl-1H-pyrazole
CID 121212728
3-(3-cyclobutyl-5-ethyl-1H-pyrazol-4-yl)propanenitrile
CID 121212865
4-(chloromethyl)-3,5-diethyl-1H-pyrazole
CID 121212823
4-(chloromethyl)-5-cyclopropyl-3-(oxan-4-yl)-1,2-oxazole
CID 134284389
4-ethyl-5-(oxan-4-yl)-1H-pyrazol-3-amine
CID 62906383
5-ethyl-4-methyl-N-(oxan-4-yl)-1H-pyrazol-3-amine
CID 115735766
4-(2-chloroethyl)-5-(oxan-4-yl)-3-propan-2-yl-1H-pyrazole
CID 121213131
5-[2-(5-chlorothiophen-2-yl)ethyl]-4-fluoro-3-(oxan-4-yl)-1H-pyrazole
CID 158415400

Frequently Asked Questions

What is the IUPAC name of 4-(chloromethyl)-5-ethyl-3-(oxan-4-yl)-1H-pyrazole?
The IUPAC name of 4-(chloromethyl)-5-ethyl-3-(oxan-4-yl)-1H-pyrazole (CID 121212828) is 4-(chloromethyl)-5-ethyl-3-(oxan-4-yl)-1H-pyrazole.
What is the SMILES notation for 4-(chloromethyl)-5-ethyl-3-(oxan-4-yl)-1H-pyrazole?
The canonical SMILES for 4-(chloromethyl)-5-ethyl-3-(oxan-4-yl)-1H-pyrazole is CCc1[nH]nc(C2CCOCC2)c1CCl.
What is the InChIKey of 4-(chloromethyl)-5-ethyl-3-(oxan-4-yl)-1H-pyrazole?
The InChIKey is RQQZGWCQJGUQSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17ClN2O/c1-2-10-9(7-12)11(14-13-10)8-3-5-15-6-4-8/h8H,2-7H2,1H3,(H,13,14).
What are the key properties of 4-(chloromethyl)-5-ethyl-3-(oxan-4-yl)-1H-pyrazole?
4-(chloromethyl)-5-ethyl-3-(oxan-4-yl)-1H-pyrazole has a molecular weight of 228.72 g/mol, XLogP of 2.60, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-5-ethyl-3-(oxan-4-yl)-1H-pyrazole is sourced from PubChem (CID 121212828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).