5-[2,4-dichloro-5-[(4-methoxyphenyl)methoxy]phenoxy]-4-ethenyl-1,3-dimethylpyrazole

C21H20Cl2N2O3 — CID 68710313

IUPAC5-[2,4-dichloro-5-[(4-methoxyphenyl)methoxy]phenoxy]-4-ethenyl-1,3-dimethylpyrazole
SMILESC=Cc1c(C)nn(C)c1Oc1cc(OCc2ccc(OC)cc2)c(Cl)cc1Cl
InChIInChI=1S/C21H20Cl2N2O3/c1-5-16-13(2)24-25(3)21(16)28-20-11-19(17(22)10-18(20)23)27-12-14-6-8-15(26-4)9-7-14/h5-11H,1,12H2,2-4H3
InChIKeyXWCRGBXETOGZDL-UHFFFAOYSA-N
MW419.31 g/mol
LogP6.06
Rot. Bonds7

About 5-[2,4-dichloro-5-[(4-methoxyphenyl)methoxy]phenoxy]-4-ethenyl-1,3-dimethylpyrazole

5-[2,4-dichloro-5-[(4-methoxyphenyl)methoxy]phenoxy]-4-ethenyl-1,3-dimethylpyrazole (PubChem CID 68710313) has the molecular formula C21H20Cl2N2O3 and a molecular weight of 419.31 g/mol. Its IUPAC name is 5-[2,4-dichloro-5-[(4-methoxyphenyl)methoxy]phenoxy]-4-ethenyl-1,3-dimethylpyrazole.

Molecular Properties

Compound Name5-[2,4-dichloro-5-[(4-methoxyphenyl)methoxy]phenoxy]-4-ethenyl-1,3-dimethylpyrazole
PubChem CID68710313
Molecular FormulaC21H20Cl2N2O3
Molecular Weight419.31 g/mol
Exact Mass418.09
IUPAC Name5-[2,4-dichloro-5-[(4-methoxyphenyl)methoxy]phenoxy]-4-ethenyl-1,3-dimethylpyrazole
SMILESC=Cc1c(C)nn(C)c1Oc1cc(OCc2ccc(OC)cc2)c(Cl)cc1Cl
InChIInChI=1S/C21H20Cl2N2O3/c1-5-16-13(2)24-25(3)21(16)28-20-11-19(17(22)10-18(20)23)27-12-14-6-8-15(26-4)9-7-14/h5-11H,1,12H2,2-4H3
InChIKeyXWCRGBXETOGZDL-UHFFFAOYSA-N
XLogP6.06
TPSA45.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.31
LogP ≤ 56.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[2,4-dichloro-5-[(4-methoxyphenyl)methoxy]phenoxy]-4-ethenyl-1,3-dimethylpyrazole?
The IUPAC name of 5-[2,4-dichloro-5-[(4-methoxyphenyl)methoxy]phenoxy]-4-ethenyl-1,3-dimethylpyrazole (CID 68710313) is 5-[2,4-dichloro-5-[(4-methoxyphenyl)methoxy]phenoxy]-4-ethenyl-1,3-dimethylpyrazole.
What is the SMILES notation for 5-[2,4-dichloro-5-[(4-methoxyphenyl)methoxy]phenoxy]-4-ethenyl-1,3-dimethylpyrazole?
The canonical SMILES for 5-[2,4-dichloro-5-[(4-methoxyphenyl)methoxy]phenoxy]-4-ethenyl-1,3-dimethylpyrazole is C=Cc1c(C)nn(C)c1Oc1cc(OCc2ccc(OC)cc2)c(Cl)cc1Cl.
What is the InChIKey of 5-[2,4-dichloro-5-[(4-methoxyphenyl)methoxy]phenoxy]-4-ethenyl-1,3-dimethylpyrazole?
The InChIKey is XWCRGBXETOGZDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20Cl2N2O3/c1-5-16-13(2)24-25(3)21(16)28-20-11-19(17(22)10-18(20)23)27-12-14-6-8-15(26-4)9-7-14/h5-11H,1,12H2,2-4H3.
What are the key properties of 5-[2,4-dichloro-5-[(4-methoxyphenyl)methoxy]phenoxy]-4-ethenyl-1,3-dimethylpyrazole?
5-[2,4-dichloro-5-[(4-methoxyphenyl)methoxy]phenoxy]-4-ethenyl-1,3-dimethylpyrazole has a molecular weight of 419.31 g/mol, XLogP of 6.06, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2,4-dichloro-5-[(4-methoxyphenyl)methoxy]phenoxy]-4-ethenyl-1,3-dimethylpyrazole is sourced from PubChem (CID 68710313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).