1-tert-butyl-5-[2,6-dichloro-4-[4-(3,3-dichloroprop-2-enoxy)phenoxy]phenoxy]-3-ethyl-4-methylpyrazole

C25H26Cl4N2O3 — CID 15984812

IUPAC1-tert-butyl-5-[2,6-dichloro-4-[4-(3,3-dichloroprop-2-enoxy)phenoxy]phenoxy]-3-ethyl-4-methylpyrazole
SMILESCCc1nn(C(C)(C)C)c(Oc2c(Cl)cc(Oc3ccc(OCC=C(Cl)Cl)cc3)cc2Cl)c1C
InChIInChI=1S/C25H26Cl4N2O3/c1-6-21-15(2)24(31(30-21)25(3,4)5)34-23-19(26)13-18(14-20(23)27)33-17-9-7-16(8-10-17)32-12-11-22(28)29/h7-11,13-14H,6,12H2,1-5H3
InChIKeyUJVSSXSJYQUPET-UHFFFAOYSA-N
MW544.31 g/mol
LogP9.10
Rot. Bonds8

About 1-tert-butyl-5-[2,6-dichloro-4-[4-(3,3-dichloroprop-2-enoxy)phenoxy]phenoxy]-3-ethyl-4-methylpyrazole

1-tert-butyl-5-[2,6-dichloro-4-[4-(3,3-dichloroprop-2-enoxy)phenoxy]phenoxy]-3-ethyl-4-methylpyrazole (PubChem CID 15984812) has the molecular formula C25H26Cl4N2O3 and a molecular weight of 544.31 g/mol. Its IUPAC name is 1-tert-butyl-5-[2,6-dichloro-4-[4-(3,3-dichloroprop-2-enoxy)phenoxy]phenoxy]-3-ethyl-4-methylpyrazole.

Molecular Properties

Compound Name1-tert-butyl-5-[2,6-dichloro-4-[4-(3,3-dichloroprop-2-enoxy)phenoxy]phenoxy]-3-ethyl-4-methylpyrazole
PubChem CID15984812
Molecular FormulaC25H26Cl4N2O3
Molecular Weight544.31 g/mol
Exact Mass542.07
IUPAC Name1-tert-butyl-5-[2,6-dichloro-4-[4-(3,3-dichloroprop-2-enoxy)phenoxy]phenoxy]-3-ethyl-4-methylpyrazole
SMILESCCc1nn(C(C)(C)C)c(Oc2c(Cl)cc(Oc3ccc(OCC=C(Cl)Cl)cc3)cc2Cl)c1C
InChIInChI=1S/C25H26Cl4N2O3/c1-6-21-15(2)24(31(30-21)25(3,4)5)34-23-19(26)13-18(14-20(23)27)33-17-9-7-16(8-10-17)32-12-11-22(28)29/h7-11,13-14H,6,12H2,1-5H3
InChIKeyUJVSSXSJYQUPET-UHFFFAOYSA-N
XLogP9.10
TPSA45.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.31
LogP ≤ 59.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-5-[2,6-dichloro-4-[4-(3,3-dichloroprop-2-enoxy)phenoxy]phenoxy]-3-ethyl-4-methylpyrazole?
The IUPAC name of 1-tert-butyl-5-[2,6-dichloro-4-[4-(3,3-dichloroprop-2-enoxy)phenoxy]phenoxy]-3-ethyl-4-methylpyrazole (CID 15984812) is 1-tert-butyl-5-[2,6-dichloro-4-[4-(3,3-dichloroprop-2-enoxy)phenoxy]phenoxy]-3-ethyl-4-methylpyrazole.
What is the SMILES notation for 1-tert-butyl-5-[2,6-dichloro-4-[4-(3,3-dichloroprop-2-enoxy)phenoxy]phenoxy]-3-ethyl-4-methylpyrazole?
The canonical SMILES for 1-tert-butyl-5-[2,6-dichloro-4-[4-(3,3-dichloroprop-2-enoxy)phenoxy]phenoxy]-3-ethyl-4-methylpyrazole is CCc1nn(C(C)(C)C)c(Oc2c(Cl)cc(Oc3ccc(OCC=C(Cl)Cl)cc3)cc2Cl)c1C.
What is the InChIKey of 1-tert-butyl-5-[2,6-dichloro-4-[4-(3,3-dichloroprop-2-enoxy)phenoxy]phenoxy]-3-ethyl-4-methylpyrazole?
The InChIKey is UJVSSXSJYQUPET-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26Cl4N2O3/c1-6-21-15(2)24(31(30-21)25(3,4)5)34-23-19(26)13-18(14-20(23)27)33-17-9-7-16(8-10-17)32-12-11-22(28)29/h7-11,13-14H,6,12H2,1-5H3.
What are the key properties of 1-tert-butyl-5-[2,6-dichloro-4-[4-(3,3-dichloroprop-2-enoxy)phenoxy]phenoxy]-3-ethyl-4-methylpyrazole?
1-tert-butyl-5-[2,6-dichloro-4-[4-(3,3-dichloroprop-2-enoxy)phenoxy]phenoxy]-3-ethyl-4-methylpyrazole has a molecular weight of 544.31 g/mol, XLogP of 9.10, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-5-[2,6-dichloro-4-[4-(3,3-dichloroprop-2-enoxy)phenoxy]phenoxy]-3-ethyl-4-methylpyrazole is sourced from PubChem (CID 15984812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).