4-(chloromethyl)-1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-3,5-dimethylpyrazole

C13H23ClN2O3 — CID 104565540

IUPAC4-(chloromethyl)-1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-3,5-dimethylpyrazole
SMILESCOCCOCCOCCn1nc(C)c(CCl)c1C
InChIInChI=1S/C13H23ClN2O3/c1-11-13(10-14)12(2)16(15-11)4-5-18-8-9-19-7-6-17-3/h4-10H2,1-3H3
InChIKeyTXWDCWBKEKDHOY-UHFFFAOYSA-N
MW290.79 g/mol
LogP1.92
Rot. Bonds10

About 4-(chloromethyl)-1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-3,5-dimethylpyrazole

4-(chloromethyl)-1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-3,5-dimethylpyrazole (PubChem CID 104565540) has the molecular formula C13H23ClN2O3 and a molecular weight of 290.79 g/mol. Its IUPAC name is 4-(chloromethyl)-1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-3,5-dimethylpyrazole.

Molecular Properties

Compound Name4-(chloromethyl)-1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-3,5-dimethylpyrazole
PubChem CID104565540
Molecular FormulaC13H23ClN2O3
Molecular Weight290.79 g/mol
Exact Mass290.14
IUPAC Name4-(chloromethyl)-1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-3,5-dimethylpyrazole
SMILESCOCCOCCOCCn1nc(C)c(CCl)c1C
InChIInChI=1S/C13H23ClN2O3/c1-11-13(10-14)12(2)16(15-11)4-5-18-8-9-19-7-6-17-3/h4-10H2,1-3H3
InChIKeyTXWDCWBKEKDHOY-UHFFFAOYSA-N
XLogP1.92
TPSA45.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.79
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-iodo-1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-3,5-dimethylpyrazole
CID 104568877
4-(1-chloropropyl)-1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-3,5-dimethylpyrazole
CID 104567000
2-[2-[4-(aminomethyl)-3,5-dimethylpyrazol-1-yl]ethoxy]ethanol
CID 61071648
1-[3-(2-methoxyethoxy)propyl]-3-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-2-methylguanidine
CID 111406727
4-(chloromethyl)-1-ethyl-3,5-dimethylpyrazole
CID 43648133
N-ethyl-2-[1-[3-(2-methoxyethoxy)propyl]-3,5-dimethylpyrazol-4-yl]ethanamine
CID 103413495
[1-(2-butoxyethyl)-3,5-dimethylpyrazol-4-yl]methanol
CID 61483803
1-ethyl-3-[3-(2-methoxyethoxy)propyl]-2-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]guanidine;hydroiodide
CID 111404256
2-[1-(2-butoxyethyl)-3,5-dimethylpyrazol-4-yl]acetic acid
CID 54956296
2-[1-(2-ethoxyethyl)-3,5-dimethylpyrazol-4-yl]ethanol
CID 75505877
N-[[1-(2-butoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]ethanamine
CID 61483845
N-[[1-(3-methoxypropyl)-3,5-dimethylpyrazol-4-yl]methyl]propan-2-amine
CID 60925347

Frequently Asked Questions

What is the IUPAC name of 4-(chloromethyl)-1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-3,5-dimethylpyrazole?
The IUPAC name of 4-(chloromethyl)-1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-3,5-dimethylpyrazole (CID 104565540) is 4-(chloromethyl)-1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-3,5-dimethylpyrazole.
What is the SMILES notation for 4-(chloromethyl)-1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-3,5-dimethylpyrazole?
The canonical SMILES for 4-(chloromethyl)-1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-3,5-dimethylpyrazole is COCCOCCOCCn1nc(C)c(CCl)c1C.
What is the InChIKey of 4-(chloromethyl)-1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-3,5-dimethylpyrazole?
The InChIKey is TXWDCWBKEKDHOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23ClN2O3/c1-11-13(10-14)12(2)16(15-11)4-5-18-8-9-19-7-6-17-3/h4-10H2,1-3H3.
What are the key properties of 4-(chloromethyl)-1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-3,5-dimethylpyrazole?
4-(chloromethyl)-1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-3,5-dimethylpyrazole has a molecular weight of 290.79 g/mol, XLogP of 1.92, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-3,5-dimethylpyrazole is sourced from PubChem (CID 104565540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).