1-[3-(2-methyl-1,3-dioxolan-2-yl)phenyl]-N-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]methanamine

C17H20F3N3O2 — CID 138056617

IUPAC1-[3-(2-methyl-1,3-dioxolan-2-yl)phenyl]-N-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]methanamine
SMILESCn1nc(C(F)(F)F)cc1CNCc1cccc(C2(C)OCCO2)c1
InChIInChI=1S/C17H20F3N3O2/c1-16(24-6-7-25-16)13-5-3-4-12(8-13)10-21-11-14-9-15(17(18,19)20)22-23(14)2/h3-5,8-9,21H,6-7,10-11H2,1-2H3
InChIKeyYHVHZKJRKKZEEK-UHFFFAOYSA-N
MW355.36 g/mol
LogP2.95
Rot. Bonds5

About 1-[3-(2-methyl-1,3-dioxolan-2-yl)phenyl]-N-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]methanamine

1-[3-(2-methyl-1,3-dioxolan-2-yl)phenyl]-N-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]methanamine (PubChem CID 138056617) has the molecular formula C17H20F3N3O2 and a molecular weight of 355.36 g/mol. Its IUPAC name is 1-[3-(2-methyl-1,3-dioxolan-2-yl)phenyl]-N-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]methanamine.

Molecular Properties

Compound Name1-[3-(2-methyl-1,3-dioxolan-2-yl)phenyl]-N-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]methanamine
PubChem CID138056617
Molecular FormulaC17H20F3N3O2
Molecular Weight355.36 g/mol
Exact Mass355.15
IUPAC Name1-[3-(2-methyl-1,3-dioxolan-2-yl)phenyl]-N-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]methanamine
SMILESCn1nc(C(F)(F)F)cc1CNCc1cccc(C2(C)OCCO2)c1
InChIInChI=1S/C17H20F3N3O2/c1-16(24-6-7-25-16)13-5-3-4-12(8-13)10-21-11-14-9-15(17(18,19)20)22-23(14)2/h3-5,8-9,21H,6-7,10-11H2,1-2H3
InChIKeyYHVHZKJRKKZEEK-UHFFFAOYSA-N
XLogP2.95
TPSA48.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.36
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-methyl-1,3-dioxolan-2-yl)phenyl]-N-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]methanamine?
The IUPAC name of 1-[3-(2-methyl-1,3-dioxolan-2-yl)phenyl]-N-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]methanamine (CID 138056617) is 1-[3-(2-methyl-1,3-dioxolan-2-yl)phenyl]-N-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]methanamine.
What is the SMILES notation for 1-[3-(2-methyl-1,3-dioxolan-2-yl)phenyl]-N-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]methanamine?
The canonical SMILES for 1-[3-(2-methyl-1,3-dioxolan-2-yl)phenyl]-N-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]methanamine is Cn1nc(C(F)(F)F)cc1CNCc1cccc(C2(C)OCCO2)c1.
What is the InChIKey of 1-[3-(2-methyl-1,3-dioxolan-2-yl)phenyl]-N-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]methanamine?
The InChIKey is YHVHZKJRKKZEEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F3N3O2/c1-16(24-6-7-25-16)13-5-3-4-12(8-13)10-21-11-14-9-15(17(18,19)20)22-23(14)2/h3-5,8-9,21H,6-7,10-11H2,1-2H3.
What are the key properties of 1-[3-(2-methyl-1,3-dioxolan-2-yl)phenyl]-N-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]methanamine?
1-[3-(2-methyl-1,3-dioxolan-2-yl)phenyl]-N-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]methanamine has a molecular weight of 355.36 g/mol, XLogP of 2.95, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-methyl-1,3-dioxolan-2-yl)phenyl]-N-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]methanamine is sourced from PubChem (CID 138056617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).