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

C15H27ClN2O3 — CID 104567000

IUPAC4-(1-chloropropyl)-1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-3,5-dimethylpyrazole
SMILESCCC(Cl)c1c(C)nn(CCOCCOCCOC)c1C
InChIInChI=1S/C15H27ClN2O3/c1-5-14(16)15-12(2)17-18(13(15)3)6-7-20-10-11-21-9-8-19-4/h14H,5-11H2,1-4H3
InChIKeyHJUIBYOGWPDMNL-UHFFFAOYSA-N
MW318.85 g/mol
LogP2.87
Rot. Bonds11

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

4-(1-chloropropyl)-1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-3,5-dimethylpyrazole (PubChem CID 104567000) has the molecular formula C15H27ClN2O3 and a molecular weight of 318.85 g/mol. Its IUPAC name is 4-(1-chloropropyl)-1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-3,5-dimethylpyrazole.

Molecular Properties

Compound Name4-(1-chloropropyl)-1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-3,5-dimethylpyrazole
PubChem CID104567000
Molecular FormulaC15H27ClN2O3
Molecular Weight318.85 g/mol
Exact Mass318.17
IUPAC Name4-(1-chloropropyl)-1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-3,5-dimethylpyrazole
SMILESCCC(Cl)c1c(C)nn(CCOCCOCCOC)c1C
InChIInChI=1S/C15H27ClN2O3/c1-5-14(16)15-12(2)17-18(13(15)3)6-7-20-10-11-21-9-8-19-4/h14H,5-11H2,1-4H3
InChIKeyHJUIBYOGWPDMNL-UHFFFAOYSA-N
XLogP2.87
TPSA45.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.85
LogP ≤ 52.87
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-(1-chloropropyl)-1-(2-methoxyethyl)-3,5-dimethylpyrazole
CID 62730924
1-[1-[2-(3-methoxypropoxy)ethyl]-3,5-dimethylpyrazol-4-yl]-N-methylpropan-1-amine
CID 103183821
4-(1-chloroethyl)-1-(3-methoxypropyl)-3,5-dimethylpyrazole
CID 62731648
4-(chloromethyl)-1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-3,5-dimethylpyrazole
CID 104565540
4-iodo-1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-3,5-dimethylpyrazole
CID 104568877
1-[1-[2-(3-methoxypropoxy)ethyl]-3,5-dimethylpyrazol-4-yl]-N-methylethanamine
CID 103183818
1-[1-(2-butoxyethyl)-3,5-dimethylpyrazol-4-yl]-N-methylethanamine
CID 62730460
1-[1-(4-methoxybutyl)-3,5-dimethylpyrazol-4-yl]-N-propylpropan-1-amine
CID 104649593
1-[1-(2-ethoxyethyl)-3,5-dimethylpyrazol-4-yl]-N-ethylethanamine
CID 62730461
1-[1-(2-butoxyethyl)-3,5-dimethylpyrazol-4-yl]-N-ethylethanamine
CID 62731733
4-(1-chloropropyl)-1-(2-ethylhexyl)-3,5-dimethylpyrazole
CID 55223281
4-(1-chloropropyl)-3,5-dimethyl-1-[(4-propan-2-ylphenyl)methyl]pyrazole
CID 63514750

Frequently Asked Questions

What is the IUPAC name of 4-(1-chloropropyl)-1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-3,5-dimethylpyrazole?
The IUPAC name of 4-(1-chloropropyl)-1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-3,5-dimethylpyrazole (CID 104567000) is 4-(1-chloropropyl)-1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-3,5-dimethylpyrazole.
What is the SMILES notation for 4-(1-chloropropyl)-1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-3,5-dimethylpyrazole?
The canonical SMILES for 4-(1-chloropropyl)-1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-3,5-dimethylpyrazole is CCC(Cl)c1c(C)nn(CCOCCOCCOC)c1C.
What is the InChIKey of 4-(1-chloropropyl)-1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-3,5-dimethylpyrazole?
The InChIKey is HJUIBYOGWPDMNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27ClN2O3/c1-5-14(16)15-12(2)17-18(13(15)3)6-7-20-10-11-21-9-8-19-4/h14H,5-11H2,1-4H3.
What are the key properties of 4-(1-chloropropyl)-1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-3,5-dimethylpyrazole?
4-(1-chloropropyl)-1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-3,5-dimethylpyrazole has a molecular weight of 318.85 g/mol, XLogP of 2.87, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-chloropropyl)-1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-3,5-dimethylpyrazole is sourced from PubChem (CID 104567000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).