N-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-1-(3-methoxyphenyl)methanamine

C20H22FN3O — CID 17455110

IUPACN-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-1-(3-methoxyphenyl)methanamine
SMILESCOc1cccc(CNCc2c(C)nn(-c3ccc(F)cc3)c2C)c1
InChIInChI=1S/C20H22FN3O/c1-14-20(13-22-12-16-5-4-6-19(11-16)25-3)15(2)24(23-14)18-9-7-17(21)8-10-18/h4-11,22H,12-13H2,1-3H3
InChIKeyLKKAIRUYTQNEFT-UHFFFAOYSA-N
MW339.41 g/mol
LogP3.93
Rot. Bonds6

About N-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-1-(3-methoxyphenyl)methanamine

N-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-1-(3-methoxyphenyl)methanamine (PubChem CID 17455110) has the molecular formula C20H22FN3O and a molecular weight of 339.41 g/mol. Its IUPAC name is N-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-1-(3-methoxyphenyl)methanamine.

Molecular Properties

Compound NameN-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-1-(3-methoxyphenyl)methanamine
PubChem CID17455110
Molecular FormulaC20H22FN3O
Molecular Weight339.41 g/mol
Exact Mass339.17
IUPAC NameN-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-1-(3-methoxyphenyl)methanamine
SMILESCOc1cccc(CNCc2c(C)nn(-c3ccc(F)cc3)c2C)c1
InChIInChI=1S/C20H22FN3O/c1-14-20(13-22-12-16-5-4-6-19(11-16)25-3)15(2)24(23-14)18-9-7-17(21)8-10-18/h4-11,22H,12-13H2,1-3H3
InChIKeyLKKAIRUYTQNEFT-UHFFFAOYSA-N
XLogP3.93
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.41
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1,5-Bis(4-methoxyphenyl)-3-(trifluoromethyl)-1H-pyrazole
CID 10569712
US11576897, Example 20
CID 56600157
US10183913, Example 31
CID 56600545
US10183913, Example 33
CID 56600546
US10183913, Example 481
CID 56602155
US11576897, Example 295
CID 66664957
US11576897, Example 293
CID 66665530
US10183913, Example 330
CID 66665535
US11576897, Example 303
CID 66665587
US11576897, Example 300
CID 135230558
US10183913, Example 242
CID 135230799
US10183913, Example 124
CID 138375373

Frequently Asked Questions

What is the IUPAC name of N-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-1-(3-methoxyphenyl)methanamine?
The IUPAC name of N-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-1-(3-methoxyphenyl)methanamine (CID 17455110) is N-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-1-(3-methoxyphenyl)methanamine.
What is the SMILES notation for N-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-1-(3-methoxyphenyl)methanamine?
The canonical SMILES for N-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-1-(3-methoxyphenyl)methanamine is COc1cccc(CNCc2c(C)nn(-c3ccc(F)cc3)c2C)c1.
What is the InChIKey of N-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-1-(3-methoxyphenyl)methanamine?
The InChIKey is LKKAIRUYTQNEFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FN3O/c1-14-20(13-22-12-16-5-4-6-19(11-16)25-3)15(2)24(23-14)18-9-7-17(21)8-10-18/h4-11,22H,12-13H2,1-3H3.
What are the key properties of N-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-1-(3-methoxyphenyl)methanamine?
N-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-1-(3-methoxyphenyl)methanamine has a molecular weight of 339.41 g/mol, XLogP of 3.93, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-1-(3-methoxyphenyl)methanamine is sourced from PubChem (CID 17455110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).