2-[4-[1-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenoxy]-N-methylethanamine;hydrochloride

C20H21ClF3N3O2 — CID 158524383

IUPAC2-[4-[1-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenoxy]-N-methylethanamine;hydrochloride
SMILESCNCCOc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(OC)cc2)cc1.Cl
InChIInChI=1S/C20H20F3N3O2.ClH/c1-24-11-12-28-17-7-3-14(4-8-17)18-13-19(20(21,22)23)25-26(18)15-5-9-16(27-2)10-6-15;/h3-10,13,24H,11-12H2,1-2H3;1H
InChIKeyZNWAOUISUJZGFH-UHFFFAOYSA-N
MW427.85 g/mol
LogP4.59
Rot. Bonds7

About 2-[4-[1-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenoxy]-N-methylethanamine;hydrochloride

2-[4-[1-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenoxy]-N-methylethanamine;hydrochloride (PubChem CID 158524383) has the molecular formula C20H21ClF3N3O2 and a molecular weight of 427.85 g/mol. Its IUPAC name is 2-[4-[1-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenoxy]-N-methylethanamine;hydrochloride.

Molecular Properties

Compound Name2-[4-[1-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenoxy]-N-methylethanamine;hydrochloride
PubChem CID158524383
Molecular FormulaC20H21ClF3N3O2
Molecular Weight427.85 g/mol
Exact Mass427.13
IUPAC Name2-[4-[1-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenoxy]-N-methylethanamine;hydrochloride
SMILESCNCCOc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(OC)cc2)cc1.Cl
InChIInChI=1S/C20H20F3N3O2.ClH/c1-24-11-12-28-17-7-3-14(4-8-17)18-13-19(20(21,22)23)25-26(18)15-5-9-16(27-2)10-6-15;/h3-10,13,24H,11-12H2,1-2H3;1H
InChIKeyZNWAOUISUJZGFH-UHFFFAOYSA-N
XLogP4.59
TPSA48.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.85
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[4-[1-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenoxy]ethyl]methanesulfonamide
CID 58806843
methyl N-[2-[2-[4-[1-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenoxy]ethylamino]-2-oxoethyl]carbamate
CID 58806823
2-[4-[1-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenoxy]-N-methylacetamide
CID 58806574
[4-[5-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methanamine;hydrochloride
CID 21090957
4-[5-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenol
CID 21090959
2-[4-[1-(6-methoxy-3-pyridinyl)-3-(trifluoromethyl)pyrazol-5-yl]phenoxy]ethanol;hydrochloride
CID 159291199
N-[2-[4-[1-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]ethyl]acetamide
CID 58806583
2-amino-3-[4-[1-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenoxy]propanoic acid
CID 58806632
2-[4-[1-(4-hydroxyphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenoxy]ethylurea
CID 21091035
methanesulfonamide;5-(4-methoxyphenyl)-1-(4-methylphenyl)-3-(trifluoromethyl)pyrazole
CID 142958737
4-[5-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenecarbothioamide
CID 71727532
5-(4-methoxyphenyl)-1-[4-(sulfamoylamino)phenyl]-3-(trifluoromethyl)pyrazole
CID 57334325

Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenoxy]-N-methylethanamine;hydrochloride?
The IUPAC name of 2-[4-[1-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenoxy]-N-methylethanamine;hydrochloride (CID 158524383) is 2-[4-[1-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenoxy]-N-methylethanamine;hydrochloride.
What is the SMILES notation for 2-[4-[1-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenoxy]-N-methylethanamine;hydrochloride?
The canonical SMILES for 2-[4-[1-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenoxy]-N-methylethanamine;hydrochloride is CNCCOc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(OC)cc2)cc1.Cl.
What is the InChIKey of 2-[4-[1-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenoxy]-N-methylethanamine;hydrochloride?
The InChIKey is ZNWAOUISUJZGFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3N3O2.ClH/c1-24-11-12-28-17-7-3-14(4-8-17)18-13-19(20(21,22)23)25-26(18)15-5-9-16(27-2)10-6-15;/h3-10,13,24H,11-12H2,1-2H3;1H.
What are the key properties of 2-[4-[1-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenoxy]-N-methylethanamine;hydrochloride?
2-[4-[1-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenoxy]-N-methylethanamine;hydrochloride has a molecular weight of 427.85 g/mol, XLogP of 4.59, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[1-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenoxy]-N-methylethanamine;hydrochloride is sourced from PubChem (CID 158524383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).