2-[1-[(4-methoxyphenyl)methyl]-3-(trifluoromethyl)pyrazol-4-yl]-4,4,5,5-tetramethyl-1,3,2-dioxazolidine

C18H22F3N3O3 — CID 155337172

IUPAC2-[1-[(4-methoxyphenyl)methyl]-3-(trifluoromethyl)pyrazol-4-yl]-4,4,5,5-tetramethyl-1,3,2-dioxazolidine
SMILESCOc1ccc(Cn2cc(N3OC(C)(C)C(C)(C)O3)c(C(F)(F)F)n2)cc1
InChIInChI=1S/C18H22F3N3O3/c1-16(2)17(3,4)27-24(26-16)14-11-23(22-15(14)18(19,20)21)10-12-6-8-13(25-5)9-7-12/h6-9,11H,10H2,1-5H3
InChIKeyXOFCQSJRBTYKBS-UHFFFAOYSA-N
MW385.39 g/mol
LogP4.20
Rot. Bonds4

About 2-[1-[(4-methoxyphenyl)methyl]-3-(trifluoromethyl)pyrazol-4-yl]-4,4,5,5-tetramethyl-1,3,2-dioxazolidine

2-[1-[(4-methoxyphenyl)methyl]-3-(trifluoromethyl)pyrazol-4-yl]-4,4,5,5-tetramethyl-1,3,2-dioxazolidine (PubChem CID 155337172) has the molecular formula C18H22F3N3O3 and a molecular weight of 385.39 g/mol. Its IUPAC name is 2-[1-[(4-methoxyphenyl)methyl]-3-(trifluoromethyl)pyrazol-4-yl]-4,4,5,5-tetramethyl-1,3,2-dioxazolidine.

Molecular Properties

Compound Name2-[1-[(4-methoxyphenyl)methyl]-3-(trifluoromethyl)pyrazol-4-yl]-4,4,5,5-tetramethyl-1,3,2-dioxazolidine
PubChem CID155337172
Molecular FormulaC18H22F3N3O3
Molecular Weight385.39 g/mol
Exact Mass385.16
IUPAC Name2-[1-[(4-methoxyphenyl)methyl]-3-(trifluoromethyl)pyrazol-4-yl]-4,4,5,5-tetramethyl-1,3,2-dioxazolidine
SMILESCOc1ccc(Cn2cc(N3OC(C)(C)C(C)(C)O3)c(C(F)(F)F)n2)cc1
InChIInChI=1S/C18H22F3N3O3/c1-16(2)17(3,4)27-24(26-16)14-11-23(22-15(14)18(19,20)21)10-12-6-8-13(25-5)9-7-12/h6-9,11H,10H2,1-5H3
InChIKeyXOFCQSJRBTYKBS-UHFFFAOYSA-N
XLogP4.20
TPSA48.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.39
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(4-methoxyphenyl)methyl]-3-(trifluoromethyl)pyrazol-4-yl]-4,4,5,5-tetramethyl-1,3,2-dioxazolidine?
The IUPAC name of 2-[1-[(4-methoxyphenyl)methyl]-3-(trifluoromethyl)pyrazol-4-yl]-4,4,5,5-tetramethyl-1,3,2-dioxazolidine (CID 155337172) is 2-[1-[(4-methoxyphenyl)methyl]-3-(trifluoromethyl)pyrazol-4-yl]-4,4,5,5-tetramethyl-1,3,2-dioxazolidine.
What is the SMILES notation for 2-[1-[(4-methoxyphenyl)methyl]-3-(trifluoromethyl)pyrazol-4-yl]-4,4,5,5-tetramethyl-1,3,2-dioxazolidine?
The canonical SMILES for 2-[1-[(4-methoxyphenyl)methyl]-3-(trifluoromethyl)pyrazol-4-yl]-4,4,5,5-tetramethyl-1,3,2-dioxazolidine is COc1ccc(Cn2cc(N3OC(C)(C)C(C)(C)O3)c(C(F)(F)F)n2)cc1.
What is the InChIKey of 2-[1-[(4-methoxyphenyl)methyl]-3-(trifluoromethyl)pyrazol-4-yl]-4,4,5,5-tetramethyl-1,3,2-dioxazolidine?
The InChIKey is XOFCQSJRBTYKBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22F3N3O3/c1-16(2)17(3,4)27-24(26-16)14-11-23(22-15(14)18(19,20)21)10-12-6-8-13(25-5)9-7-12/h6-9,11H,10H2,1-5H3.
What are the key properties of 2-[1-[(4-methoxyphenyl)methyl]-3-(trifluoromethyl)pyrazol-4-yl]-4,4,5,5-tetramethyl-1,3,2-dioxazolidine?
2-[1-[(4-methoxyphenyl)methyl]-3-(trifluoromethyl)pyrazol-4-yl]-4,4,5,5-tetramethyl-1,3,2-dioxazolidine has a molecular weight of 385.39 g/mol, XLogP of 4.20, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(4-methoxyphenyl)methyl]-3-(trifluoromethyl)pyrazol-4-yl]-4,4,5,5-tetramethyl-1,3,2-dioxazolidine is sourced from PubChem (CID 155337172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).