4-(chloromethyl)-1-(2-ethoxyethyl)pyrazole

C8H13ClN2O — CID 62729841

IUPAC4-(chloromethyl)-1-(2-ethoxyethyl)pyrazole
SMILESCCOCCn1cc(CCl)cn1
InChIInChI=1S/C8H13ClN2O/c1-2-12-4-3-11-7-8(5-9)6-10-11/h6-7H,2-5H2,1H3
InChIKeyQXSGSSMAADMIBK-UHFFFAOYSA-N
MW188.66 g/mol
LogP1.66
Rot. Bonds5

About 4-(chloromethyl)-1-(2-ethoxyethyl)pyrazole

4-(chloromethyl)-1-(2-ethoxyethyl)pyrazole (PubChem CID 62729841) has the molecular formula C8H13ClN2O and a molecular weight of 188.66 g/mol. Its IUPAC name is 4-(chloromethyl)-1-(2-ethoxyethyl)pyrazole.

Molecular Properties

Compound Name4-(chloromethyl)-1-(2-ethoxyethyl)pyrazole
PubChem CID62729841
Molecular FormulaC8H13ClN2O
Molecular Weight188.66 g/mol
Exact Mass188.07
IUPAC Name4-(chloromethyl)-1-(2-ethoxyethyl)pyrazole
SMILESCCOCCn1cc(CCl)cn1
InChIInChI=1S/C8H13ClN2O/c1-2-12-4-3-11-7-8(5-9)6-10-11/h6-7H,2-5H2,1H3
InChIKeyQXSGSSMAADMIBK-UHFFFAOYSA-N
XLogP1.66
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.66
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(chloromethyl)-1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]pyrazole
CID 104567003
[1-(2-ethoxyethyl)pyrazol-4-yl]methanol
CID 62731815
1-(2-ethoxyethyl)pyrazol-4-amine
CID 43457185
4-(chloromethyl)-1-(2-fluoroethyl)pyrazole;hydrochloride
CID 126964998
4-(chloromethyl)-1-[(1-ethylpyrazol-4-yl)methyl]pyrazole
CID 62730205
N-[[1-(3-ethoxypropyl)pyrazol-4-yl]methyl]propan-2-amine
CID 65177937
1-[1-(2-ethoxyethyl)pyrazol-4-yl]-N-ethylpropan-1-amine
CID 62731441
1-(2-chloroethyl)-4-[[1-(2-chloroethyl)pyrazol-4-yl]methoxymethyl]pyrazole
CID 125492172
1-[2-(2-chloroethoxy)ethyl]-4-methylpyrazole
CID 63664389
2-[1-[2-[2-(2-butoxyethoxy)ethoxy]ethyl]pyrazol-4-yl]ethanamine
CID 104567009
1-[1-(2-butoxyethyl)pyrazol-4-yl]propan-2-amine
CID 62731510
[1-(2-methoxyethyl)pyrazol-4-yl]methanethiol
CID 155403637

Frequently Asked Questions

What is the IUPAC name of 4-(chloromethyl)-1-(2-ethoxyethyl)pyrazole?
The IUPAC name of 4-(chloromethyl)-1-(2-ethoxyethyl)pyrazole (CID 62729841) is 4-(chloromethyl)-1-(2-ethoxyethyl)pyrazole.
What is the SMILES notation for 4-(chloromethyl)-1-(2-ethoxyethyl)pyrazole?
The canonical SMILES for 4-(chloromethyl)-1-(2-ethoxyethyl)pyrazole is CCOCCn1cc(CCl)cn1.
What is the InChIKey of 4-(chloromethyl)-1-(2-ethoxyethyl)pyrazole?
The InChIKey is QXSGSSMAADMIBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13ClN2O/c1-2-12-4-3-11-7-8(5-9)6-10-11/h6-7H,2-5H2,1H3.
What are the key properties of 4-(chloromethyl)-1-(2-ethoxyethyl)pyrazole?
4-(chloromethyl)-1-(2-ethoxyethyl)pyrazole has a molecular weight of 188.66 g/mol, XLogP of 1.66, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-1-(2-ethoxyethyl)pyrazole is sourced from PubChem (CID 62729841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).