3-[4-(difluoromethoxy)-3-[(4-methoxyphenyl)methoxy]phenyl]-1-(oxiran-2-ylmethyl)pyrazole

C21H20F2N2O4 — CID 167212337

IUPAC3-[4-(difluoromethoxy)-3-[(4-methoxyphenyl)methoxy]phenyl]-1-(oxiran-2-ylmethyl)pyrazole
SMILESCOc1ccc(COc2cc(-c3ccn(CC4CO4)n3)ccc2OC(F)F)cc1
InChIInChI=1S/C21H20F2N2O4/c1-26-16-5-2-14(3-6-16)12-28-20-10-15(4-7-19(20)29-21(22)23)18-8-9-25(24-18)11-17-13-27-17/h2-10,17,21H,11-13H2,1H3
InChIKeyWEDRXKDIMILUGG-UHFFFAOYSA-N
MW402.40 g/mol
LogP4.14
Rot. Bonds9

About 3-[4-(difluoromethoxy)-3-[(4-methoxyphenyl)methoxy]phenyl]-1-(oxiran-2-ylmethyl)pyrazole

3-[4-(difluoromethoxy)-3-[(4-methoxyphenyl)methoxy]phenyl]-1-(oxiran-2-ylmethyl)pyrazole (PubChem CID 167212337) has the molecular formula C21H20F2N2O4 and a molecular weight of 402.40 g/mol. Its IUPAC name is 3-[4-(difluoromethoxy)-3-[(4-methoxyphenyl)methoxy]phenyl]-1-(oxiran-2-ylmethyl)pyrazole.

Molecular Properties

Compound Name3-[4-(difluoromethoxy)-3-[(4-methoxyphenyl)methoxy]phenyl]-1-(oxiran-2-ylmethyl)pyrazole
PubChem CID167212337
Molecular FormulaC21H20F2N2O4
Molecular Weight402.40 g/mol
Exact Mass402.14
IUPAC Name3-[4-(difluoromethoxy)-3-[(4-methoxyphenyl)methoxy]phenyl]-1-(oxiran-2-ylmethyl)pyrazole
SMILESCOc1ccc(COc2cc(-c3ccn(CC4CO4)n3)ccc2OC(F)F)cc1
InChIInChI=1S/C21H20F2N2O4/c1-26-16-5-2-14(3-6-16)12-28-20-10-15(4-7-19(20)29-21(22)23)18-8-9-25(24-18)11-17-13-27-17/h2-10,17,21H,11-13H2,1H3
InChIKeyWEDRXKDIMILUGG-UHFFFAOYSA-N
XLogP4.14
TPSA58.04 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.40
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 3-[4-(difluoromethoxy)-3-[(4-methoxyphenyl)methoxy]phenyl]-1-(oxiran-2-ylmethyl)pyrazole?
The IUPAC name of 3-[4-(difluoromethoxy)-3-[(4-methoxyphenyl)methoxy]phenyl]-1-(oxiran-2-ylmethyl)pyrazole (CID 167212337) is 3-[4-(difluoromethoxy)-3-[(4-methoxyphenyl)methoxy]phenyl]-1-(oxiran-2-ylmethyl)pyrazole.
What is the SMILES notation for 3-[4-(difluoromethoxy)-3-[(4-methoxyphenyl)methoxy]phenyl]-1-(oxiran-2-ylmethyl)pyrazole?
The canonical SMILES for 3-[4-(difluoromethoxy)-3-[(4-methoxyphenyl)methoxy]phenyl]-1-(oxiran-2-ylmethyl)pyrazole is COc1ccc(COc2cc(-c3ccn(CC4CO4)n3)ccc2OC(F)F)cc1.
What is the InChIKey of 3-[4-(difluoromethoxy)-3-[(4-methoxyphenyl)methoxy]phenyl]-1-(oxiran-2-ylmethyl)pyrazole?
The InChIKey is WEDRXKDIMILUGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F2N2O4/c1-26-16-5-2-14(3-6-16)12-28-20-10-15(4-7-19(20)29-21(22)23)18-8-9-25(24-18)11-17-13-27-17/h2-10,17,21H,11-13H2,1H3.
What are the key properties of 3-[4-(difluoromethoxy)-3-[(4-methoxyphenyl)methoxy]phenyl]-1-(oxiran-2-ylmethyl)pyrazole?
3-[4-(difluoromethoxy)-3-[(4-methoxyphenyl)methoxy]phenyl]-1-(oxiran-2-ylmethyl)pyrazole has a molecular weight of 402.40 g/mol, XLogP of 4.14, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(difluoromethoxy)-3-[(4-methoxyphenyl)methoxy]phenyl]-1-(oxiran-2-ylmethyl)pyrazole is sourced from PubChem (CID 167212337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).