1-(2,4-dimethoxyphenyl)-N-[[1-(4-iodophenyl)-3-(trifluoromethyl)pyrazol-4-yl]methyl]methanamine

C20H19F3IN3O2 — CID 58112172

IUPAC1-(2,4-dimethoxyphenyl)-N-[[1-(4-iodophenyl)-3-(trifluoromethyl)pyrazol-4-yl]methyl]methanamine
SMILESCOc1ccc(CNCc2cn(-c3ccc(I)cc3)nc2C(F)(F)F)c(OC)c1
InChIInChI=1S/C20H19F3IN3O2/c1-28-17-8-3-13(18(9-17)29-2)10-25-11-14-12-27(26-19(14)20(21,22)23)16-6-4-15(24)5-7-16/h3-9,12,25H,10-11H2,1-2H3
InChIKeyXTDUWILSEIGPMS-UHFFFAOYSA-N
MW517.29 g/mol
LogP4.80
Rot. Bonds7

About 1-(2,4-dimethoxyphenyl)-N-[[1-(4-iodophenyl)-3-(trifluoromethyl)pyrazol-4-yl]methyl]methanamine

1-(2,4-dimethoxyphenyl)-N-[[1-(4-iodophenyl)-3-(trifluoromethyl)pyrazol-4-yl]methyl]methanamine (PubChem CID 58112172) has the molecular formula C20H19F3IN3O2 and a molecular weight of 517.29 g/mol. Its IUPAC name is 1-(2,4-dimethoxyphenyl)-N-[[1-(4-iodophenyl)-3-(trifluoromethyl)pyrazol-4-yl]methyl]methanamine.

Molecular Properties

Compound Name1-(2,4-dimethoxyphenyl)-N-[[1-(4-iodophenyl)-3-(trifluoromethyl)pyrazol-4-yl]methyl]methanamine
PubChem CID58112172
Molecular FormulaC20H19F3IN3O2
Molecular Weight517.29 g/mol
Exact Mass517.05
IUPAC Name1-(2,4-dimethoxyphenyl)-N-[[1-(4-iodophenyl)-3-(trifluoromethyl)pyrazol-4-yl]methyl]methanamine
SMILESCOc1ccc(CNCc2cn(-c3ccc(I)cc3)nc2C(F)(F)F)c(OC)c1
InChIInChI=1S/C20H19F3IN3O2/c1-28-17-8-3-13(18(9-17)29-2)10-25-11-14-12-27(26-19(14)20(21,22)23)16-6-4-15(24)5-7-16/h3-9,12,25H,10-11H2,1-2H3
InChIKeyXTDUWILSEIGPMS-UHFFFAOYSA-N
XLogP4.80
TPSA48.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.29
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dimethoxyphenyl)-N-[[1-(4-iodophenyl)-3-(trifluoromethyl)pyrazol-4-yl]methyl]methanamine?
The IUPAC name of 1-(2,4-dimethoxyphenyl)-N-[[1-(4-iodophenyl)-3-(trifluoromethyl)pyrazol-4-yl]methyl]methanamine (CID 58112172) is 1-(2,4-dimethoxyphenyl)-N-[[1-(4-iodophenyl)-3-(trifluoromethyl)pyrazol-4-yl]methyl]methanamine.
What is the SMILES notation for 1-(2,4-dimethoxyphenyl)-N-[[1-(4-iodophenyl)-3-(trifluoromethyl)pyrazol-4-yl]methyl]methanamine?
The canonical SMILES for 1-(2,4-dimethoxyphenyl)-N-[[1-(4-iodophenyl)-3-(trifluoromethyl)pyrazol-4-yl]methyl]methanamine is COc1ccc(CNCc2cn(-c3ccc(I)cc3)nc2C(F)(F)F)c(OC)c1.
What is the InChIKey of 1-(2,4-dimethoxyphenyl)-N-[[1-(4-iodophenyl)-3-(trifluoromethyl)pyrazol-4-yl]methyl]methanamine?
The InChIKey is XTDUWILSEIGPMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3IN3O2/c1-28-17-8-3-13(18(9-17)29-2)10-25-11-14-12-27(26-19(14)20(21,22)23)16-6-4-15(24)5-7-16/h3-9,12,25H,10-11H2,1-2H3.
What are the key properties of 1-(2,4-dimethoxyphenyl)-N-[[1-(4-iodophenyl)-3-(trifluoromethyl)pyrazol-4-yl]methyl]methanamine?
1-(2,4-dimethoxyphenyl)-N-[[1-(4-iodophenyl)-3-(trifluoromethyl)pyrazol-4-yl]methyl]methanamine has a molecular weight of 517.29 g/mol, XLogP of 4.80, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dimethoxyphenyl)-N-[[1-(4-iodophenyl)-3-(trifluoromethyl)pyrazol-4-yl]methyl]methanamine is sourced from PubChem (CID 58112172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).