3,5-dimethyl-1-[4-[(2,3,5,6-tetrafluorophenoxy)methyl]phenyl]pyrazole

C18H14F4N2O — CID 112819165

IUPAC3,5-dimethyl-1-[4-[(2,3,5,6-tetrafluorophenoxy)methyl]phenyl]pyrazole
SMILESCc1cc(C)n(-c2ccc(COc3c(F)c(F)cc(F)c3F)cc2)n1
InChIInChI=1S/C18H14F4N2O/c1-10-7-11(2)24(23-10)13-5-3-12(4-6-13)9-25-18-16(21)14(19)8-15(20)17(18)22/h3-8H,9H2,1-2H3
InChIKeyKDWPADZDTNPHTM-UHFFFAOYSA-N
MW350.32 g/mol
LogP4.62
Rot. Bonds4

About 3,5-dimethyl-1-[4-[(2,3,5,6-tetrafluorophenoxy)methyl]phenyl]pyrazole

3,5-dimethyl-1-[4-[(2,3,5,6-tetrafluorophenoxy)methyl]phenyl]pyrazole (PubChem CID 112819165) has the molecular formula C18H14F4N2O and a molecular weight of 350.32 g/mol. Its IUPAC name is 3,5-dimethyl-1-[4-[(2,3,5,6-tetrafluorophenoxy)methyl]phenyl]pyrazole.

Molecular Properties

Compound Name3,5-dimethyl-1-[4-[(2,3,5,6-tetrafluorophenoxy)methyl]phenyl]pyrazole
PubChem CID112819165
Molecular FormulaC18H14F4N2O
Molecular Weight350.32 g/mol
Exact Mass350.10
IUPAC Name3,5-dimethyl-1-[4-[(2,3,5,6-tetrafluorophenoxy)methyl]phenyl]pyrazole
SMILESCc1cc(C)n(-c2ccc(COc3c(F)c(F)cc(F)c3F)cc2)n1
InChIInChI=1S/C18H14F4N2O/c1-10-7-11(2)24(23-10)13-5-3-12(4-6-13)9-25-18-16(21)14(19)8-15(20)17(18)22/h3-8H,9H2,1-2H3
InChIKeyKDWPADZDTNPHTM-UHFFFAOYSA-N
XLogP4.62
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.32
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-1-[4-[(2,3,5,6-tetrafluorophenoxy)methyl]phenyl]pyrazole?
The IUPAC name of 3,5-dimethyl-1-[4-[(2,3,5,6-tetrafluorophenoxy)methyl]phenyl]pyrazole (CID 112819165) is 3,5-dimethyl-1-[4-[(2,3,5,6-tetrafluorophenoxy)methyl]phenyl]pyrazole.
What is the SMILES notation for 3,5-dimethyl-1-[4-[(2,3,5,6-tetrafluorophenoxy)methyl]phenyl]pyrazole?
The canonical SMILES for 3,5-dimethyl-1-[4-[(2,3,5,6-tetrafluorophenoxy)methyl]phenyl]pyrazole is Cc1cc(C)n(-c2ccc(COc3c(F)c(F)cc(F)c3F)cc2)n1.
What is the InChIKey of 3,5-dimethyl-1-[4-[(2,3,5,6-tetrafluorophenoxy)methyl]phenyl]pyrazole?
The InChIKey is KDWPADZDTNPHTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F4N2O/c1-10-7-11(2)24(23-10)13-5-3-12(4-6-13)9-25-18-16(21)14(19)8-15(20)17(18)22/h3-8H,9H2,1-2H3.
What are the key properties of 3,5-dimethyl-1-[4-[(2,3,5,6-tetrafluorophenoxy)methyl]phenyl]pyrazole?
3,5-dimethyl-1-[4-[(2,3,5,6-tetrafluorophenoxy)methyl]phenyl]pyrazole has a molecular weight of 350.32 g/mol, XLogP of 4.62, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-1-[4-[(2,3,5,6-tetrafluorophenoxy)methyl]phenyl]pyrazole is sourced from PubChem (CID 112819165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).