3-[(2,5-dichlorophenoxy)methyl]-1-propan-2-ylpyrazole

C13H14Cl2N2O — CID 78967539

IUPAC3-[(2,5-dichlorophenoxy)methyl]-1-propan-2-ylpyrazole
SMILESCC(C)n1ccc(COc2cc(Cl)ccc2Cl)n1
InChIInChI=1S/C13H14Cl2N2O/c1-9(2)17-6-5-11(16-17)8-18-13-7-10(14)3-4-12(13)15/h3-7,9H,8H2,1-2H3
InChIKeyQNGKDAHZXHKXKP-UHFFFAOYSA-N
MW285.17 g/mol
LogP4.35
Rot. Bonds4

About 3-[(2,5-dichlorophenoxy)methyl]-1-propan-2-ylpyrazole

3-[(2,5-dichlorophenoxy)methyl]-1-propan-2-ylpyrazole (PubChem CID 78967539) has the molecular formula C13H14Cl2N2O and a molecular weight of 285.17 g/mol. Its IUPAC name is 3-[(2,5-dichlorophenoxy)methyl]-1-propan-2-ylpyrazole.

Molecular Properties

Compound Name3-[(2,5-dichlorophenoxy)methyl]-1-propan-2-ylpyrazole
PubChem CID78967539
Molecular FormulaC13H14Cl2N2O
Molecular Weight285.17 g/mol
Exact Mass284.05
IUPAC Name3-[(2,5-dichlorophenoxy)methyl]-1-propan-2-ylpyrazole
SMILESCC(C)n1ccc(COc2cc(Cl)ccc2Cl)n1
InChIInChI=1S/C13H14Cl2N2O/c1-9(2)17-6-5-11(16-17)8-18-13-7-10(14)3-4-12(13)15/h3-7,9H,8H2,1-2H3
InChIKeyQNGKDAHZXHKXKP-UHFFFAOYSA-N
XLogP4.35
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.17
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(2,5-dichlorophenoxy)methyl]-1-propan-2-ylpyrazole?
The IUPAC name of 3-[(2,5-dichlorophenoxy)methyl]-1-propan-2-ylpyrazole (CID 78967539) is 3-[(2,5-dichlorophenoxy)methyl]-1-propan-2-ylpyrazole.
What is the SMILES notation for 3-[(2,5-dichlorophenoxy)methyl]-1-propan-2-ylpyrazole?
The canonical SMILES for 3-[(2,5-dichlorophenoxy)methyl]-1-propan-2-ylpyrazole is CC(C)n1ccc(COc2cc(Cl)ccc2Cl)n1.
What is the InChIKey of 3-[(2,5-dichlorophenoxy)methyl]-1-propan-2-ylpyrazole?
The InChIKey is QNGKDAHZXHKXKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14Cl2N2O/c1-9(2)17-6-5-11(16-17)8-18-13-7-10(14)3-4-12(13)15/h3-7,9H,8H2,1-2H3.
What are the key properties of 3-[(2,5-dichlorophenoxy)methyl]-1-propan-2-ylpyrazole?
3-[(2,5-dichlorophenoxy)methyl]-1-propan-2-ylpyrazole has a molecular weight of 285.17 g/mol, XLogP of 4.35, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,5-dichlorophenoxy)methyl]-1-propan-2-ylpyrazole is sourced from PubChem (CID 78967539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).