4-[[3,5-bis(trifluoromethyl)pyrazol-1-yl]methyl]-2-methoxyaniline

C13H11F6N3O — CID 87299132

IUPAC4-[[3,5-bis(trifluoromethyl)pyrazol-1-yl]methyl]-2-methoxyaniline
SMILESCOc1cc(Cn2nc(C(F)(F)F)cc2C(F)(F)F)ccc1N
InChIInChI=1S/C13H11F6N3O/c1-23-9-4-7(2-3-8(9)20)6-22-11(13(17,18)19)5-10(21-22)12(14,15)16/h2-5H,6,20H2,1H3
InChIKeyJZUJHCCHIQIHSU-UHFFFAOYSA-N
MW339.24 g/mol
LogP3.56
Rot. Bonds3

About 4-[[3,5-bis(trifluoromethyl)pyrazol-1-yl]methyl]-2-methoxyaniline

4-[[3,5-bis(trifluoromethyl)pyrazol-1-yl]methyl]-2-methoxyaniline (PubChem CID 87299132) has the molecular formula C13H11F6N3O and a molecular weight of 339.24 g/mol. Its IUPAC name is 4-[[3,5-bis(trifluoromethyl)pyrazol-1-yl]methyl]-2-methoxyaniline.

Molecular Properties

Compound Name4-[[3,5-bis(trifluoromethyl)pyrazol-1-yl]methyl]-2-methoxyaniline
PubChem CID87299132
Molecular FormulaC13H11F6N3O
Molecular Weight339.24 g/mol
Exact Mass339.08
IUPAC Name4-[[3,5-bis(trifluoromethyl)pyrazol-1-yl]methyl]-2-methoxyaniline
SMILESCOc1cc(Cn2nc(C(F)(F)F)cc2C(F)(F)F)ccc1N
InChIInChI=1S/C13H11F6N3O/c1-23-9-4-7(2-3-8(9)20)6-22-11(13(17,18)19)5-10(21-22)12(14,15)16/h2-5H,6,20H2,1H3
InChIKeyJZUJHCCHIQIHSU-UHFFFAOYSA-N
XLogP3.56
TPSA53.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.24
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[2-(4-Methoxy-phenyl)-5-trifluoromethyl-2H-pyrazol-3-yl]-phenylamine
CID 44291754
1-(2,2-difluoroethyl)-N-(3-methoxybenzyl)-1H-pyrazol-4-amine
CID 25247615
2-[(3,5-Dimethylpyrazol-1-yl)methyl]-4-[(3-methoxyphenyl)methyl]morpholine
CID 53557852
4-[1-[(3-Methoxyphenyl)methyl]pyrrolidin-2-yl]-1,3,5-trimethylpyrazole
CID 56781119
N-[(3-methoxyphenyl)methyl]-3,5-dimethyl-1-propan-2-ylpyrazol-4-amine
CID 71940326
2-[1-Methyl-5-[2-[3-(trifluoromethyl)phenoxy]ethyl]pyrazol-3-yl]morpholine
CID 110095039
1-(3-methoxy-2-(1H-pyrazol-1-yl)phenyl)methanamine dihydrochloride
CID 167742382
N-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-1-(3-methoxyphenyl)methanamine
CID 17455110
N-[4-methyl-2-(2,2,2-trifluoroethoxy)phenyl]-2-(1,3,5-trimethylpyrazol-4-yl)acetamide
CID 47071361
2-(difluoromethoxy)-5-fluoro-N-[(1-methylpyrazol-4-yl)methyl]aniline
CID 71851887
N-[(3-methoxyphenyl)methyl]-3,5-dimethyl-1-propan-2-ylpyrazol-4-amine;hydrochloride
CID 71940325
(1S)-1-[3-(difluoromethoxy)phenyl]-N-[(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)methyl]ethanamine
CID 164638329

Frequently Asked Questions

What is the IUPAC name of 4-[[3,5-bis(trifluoromethyl)pyrazol-1-yl]methyl]-2-methoxyaniline?
The IUPAC name of 4-[[3,5-bis(trifluoromethyl)pyrazol-1-yl]methyl]-2-methoxyaniline (CID 87299132) is 4-[[3,5-bis(trifluoromethyl)pyrazol-1-yl]methyl]-2-methoxyaniline.
What is the SMILES notation for 4-[[3,5-bis(trifluoromethyl)pyrazol-1-yl]methyl]-2-methoxyaniline?
The canonical SMILES for 4-[[3,5-bis(trifluoromethyl)pyrazol-1-yl]methyl]-2-methoxyaniline is COc1cc(Cn2nc(C(F)(F)F)cc2C(F)(F)F)ccc1N.
What is the InChIKey of 4-[[3,5-bis(trifluoromethyl)pyrazol-1-yl]methyl]-2-methoxyaniline?
The InChIKey is JZUJHCCHIQIHSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F6N3O/c1-23-9-4-7(2-3-8(9)20)6-22-11(13(17,18)19)5-10(21-22)12(14,15)16/h2-5H,6,20H2,1H3.
What are the key properties of 4-[[3,5-bis(trifluoromethyl)pyrazol-1-yl]methyl]-2-methoxyaniline?
4-[[3,5-bis(trifluoromethyl)pyrazol-1-yl]methyl]-2-methoxyaniline has a molecular weight of 339.24 g/mol, XLogP of 3.56, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3,5-bis(trifluoromethyl)pyrazol-1-yl]methyl]-2-methoxyaniline is sourced from PubChem (CID 87299132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).