[2-[1-(3,4-dichlorophenyl)ethyl]-5-methylpyrazol-3-yl] acetate;oxirane

C16H18Cl2N2O3 — CID 21314301

IUPAC[2-[1-(3,4-dichlorophenyl)ethyl]-5-methylpyrazol-3-yl] acetate;oxirane
SMILESC1CO1.CC(=O)Oc1cc(C)nn1C(C)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C14H14Cl2N2O2.C2H4O/c1-8-6-14(20-10(3)19)18(17-8)9(2)11-4-5-12(15)13(16)7-11;1-2-3-1/h4-7,9H,1-3H3;1-2H2
InChIKeyIUJBIFUUXRRBNY-UHFFFAOYSA-N
MW357.24 g/mol
LogP4.05
Rot. Bonds3

About [2-[1-(3,4-dichlorophenyl)ethyl]-5-methylpyrazol-3-yl] acetate;oxirane

[2-[1-(3,4-dichlorophenyl)ethyl]-5-methylpyrazol-3-yl] acetate;oxirane (PubChem CID 21314301) has the molecular formula C16H18Cl2N2O3 and a molecular weight of 357.24 g/mol. Its IUPAC name is [2-[1-(3,4-dichlorophenyl)ethyl]-5-methylpyrazol-3-yl] acetate;oxirane.

Molecular Properties

Compound Name[2-[1-(3,4-dichlorophenyl)ethyl]-5-methylpyrazol-3-yl] acetate;oxirane
PubChem CID21314301
Molecular FormulaC16H18Cl2N2O3
Molecular Weight357.24 g/mol
Exact Mass356.07
IUPAC Name[2-[1-(3,4-dichlorophenyl)ethyl]-5-methylpyrazol-3-yl] acetate;oxirane
SMILESC1CO1.CC(=O)Oc1cc(C)nn1C(C)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C14H14Cl2N2O2.C2H4O/c1-8-6-14(20-10(3)19)18(17-8)9(2)11-4-5-12(15)13(16)7-11;1-2-3-1/h4-7,9H,1-3H3;1-2H2
InChIKeyIUJBIFUUXRRBNY-UHFFFAOYSA-N
XLogP4.05
TPSA56.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.24
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[1-(3,4-dichlorophenyl)ethyl]-5-methylpyrazol-3-yl] acetate;oxirane?
The IUPAC name of [2-[1-(3,4-dichlorophenyl)ethyl]-5-methylpyrazol-3-yl] acetate;oxirane (CID 21314301) is [2-[1-(3,4-dichlorophenyl)ethyl]-5-methylpyrazol-3-yl] acetate;oxirane.
What is the SMILES notation for [2-[1-(3,4-dichlorophenyl)ethyl]-5-methylpyrazol-3-yl] acetate;oxirane?
The canonical SMILES for [2-[1-(3,4-dichlorophenyl)ethyl]-5-methylpyrazol-3-yl] acetate;oxirane is C1CO1.CC(=O)Oc1cc(C)nn1C(C)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of [2-[1-(3,4-dichlorophenyl)ethyl]-5-methylpyrazol-3-yl] acetate;oxirane?
The InChIKey is IUJBIFUUXRRBNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14Cl2N2O2.C2H4O/c1-8-6-14(20-10(3)19)18(17-8)9(2)11-4-5-12(15)13(16)7-11;1-2-3-1/h4-7,9H,1-3H3;1-2H2.
What are the key properties of [2-[1-(3,4-dichlorophenyl)ethyl]-5-methylpyrazol-3-yl] acetate;oxirane?
[2-[1-(3,4-dichlorophenyl)ethyl]-5-methylpyrazol-3-yl] acetate;oxirane has a molecular weight of 357.24 g/mol, XLogP of 4.05, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-(3,4-dichlorophenyl)ethyl]-5-methylpyrazol-3-yl] acetate;oxirane is sourced from PubChem (CID 21314301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).