1-[2-(2-chloroethoxy)ethyl]-4-methylpyrazole

C8H13ClN2O — CID 63664389

IUPAC1-[2-(2-chloroethoxy)ethyl]-4-methylpyrazole
SMILESCc1cnn(CCOCCCl)c1
InChIInChI=1S/C8H13ClN2O/c1-8-6-10-11(7-8)3-5-12-4-2-9/h6-7H,2-5H2,1H3
InChIKeyVXGKRNWFYBLQPY-UHFFFAOYSA-N
MW188.66 g/mol
LogP1.45
Rot. Bonds5

About 1-[2-(2-chloroethoxy)ethyl]-4-methylpyrazole

1-[2-(2-chloroethoxy)ethyl]-4-methylpyrazole (PubChem CID 63664389) has the molecular formula C8H13ClN2O and a molecular weight of 188.66 g/mol. Its IUPAC name is 1-[2-(2-chloroethoxy)ethyl]-4-methylpyrazole.

Molecular Properties

Compound Name1-[2-(2-chloroethoxy)ethyl]-4-methylpyrazole
PubChem CID63664389
Molecular FormulaC8H13ClN2O
Molecular Weight188.66 g/mol
Exact Mass188.07
IUPAC Name1-[2-(2-chloroethoxy)ethyl]-4-methylpyrazole
SMILESCc1cnn(CCOCCCl)c1
InChIInChI=1S/C8H13ClN2O/c1-8-6-10-11(7-8)3-5-12-4-2-9/h6-7H,2-5H2,1H3
InChIKeyVXGKRNWFYBLQPY-UHFFFAOYSA-N
XLogP1.45
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 ≤ 51.45
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

acetaldehyde;1-(2-methoxyethyl)-4-methylpyrazole
CID 144516291
4-(chloromethyl)-1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]pyrazole
CID 104567003
N-(2-butoxyethyl)-2-(4-methylpyrazol-1-yl)ethanamine
CID 62566750
4-(chloromethyl)-1-(2-ethoxyethyl)pyrazole
CID 62729841
3-(2-methoxyethoxy)-N-[2-(4-methylpyrazol-1-yl)ethyl]propan-1-amine
CID 114130438
N-(2-methoxyethyl)-2-(4-methylpyrazol-1-yl)ethanamine
CID 62565066
1-(4-bromobutyl)-4-methylpyrazole
CID 60871748
2,2-dimethyl-4-(4-methylpyrazol-1-yl)butan-1-amine
CID 65246794
1-[2-(3-fluoro-4-methylphenoxy)ethyl]-4-methylpyrazole
CID 114279121
(4-methylpyrazol-1-yl)methanol
CID 7172181
3-methoxy-N-[2-(4-methylpyrazol-1-yl)ethyl]propan-1-amine
CID 62565456
1-[2-[2-(4-formylpyrazol-1-yl)ethoxy]ethyl]pyrazole-4-carbaldehyde
CID 101441562

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-chloroethoxy)ethyl]-4-methylpyrazole?
The IUPAC name of 1-[2-(2-chloroethoxy)ethyl]-4-methylpyrazole (CID 63664389) is 1-[2-(2-chloroethoxy)ethyl]-4-methylpyrazole.
What is the SMILES notation for 1-[2-(2-chloroethoxy)ethyl]-4-methylpyrazole?
The canonical SMILES for 1-[2-(2-chloroethoxy)ethyl]-4-methylpyrazole is Cc1cnn(CCOCCCl)c1.
What is the InChIKey of 1-[2-(2-chloroethoxy)ethyl]-4-methylpyrazole?
The InChIKey is VXGKRNWFYBLQPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13ClN2O/c1-8-6-10-11(7-8)3-5-12-4-2-9/h6-7H,2-5H2,1H3.
What are the key properties of 1-[2-(2-chloroethoxy)ethyl]-4-methylpyrazole?
1-[2-(2-chloroethoxy)ethyl]-4-methylpyrazole has a molecular weight of 188.66 g/mol, XLogP of 1.45, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-chloroethoxy)ethyl]-4-methylpyrazole is sourced from PubChem (CID 63664389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).