N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-2-(2-methoxyphenyl)-N-methylethanamine;2,2,2-trifluoroacetic acid

C18H24F3N3O3 — CID 171321207

IUPACN-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-2-(2-methoxyphenyl)-N-methylethanamine;2,2,2-trifluoroacetic acid
SMILESCOc1ccccc1CCN(C)Cc1c(C)n[nH]c1C.O=C(O)C(F)(F)F
InChIInChI=1S/C16H23N3O.C2HF3O2/c1-12-15(13(2)18-17-12)11-19(3)10-9-14-7-5-6-8-16(14)20-4;3-2(4,5)1(6)7/h5-8H,9-11H2,1-4H3,(H,17,18);(H,6,7)
InChIKeyPPGLIOVHDKDPPP-UHFFFAOYSA-N
MW387.40 g/mol
LogP3.34
Rot. Bonds6

About N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-2-(2-methoxyphenyl)-N-methylethanamine;2,2,2-trifluoroacetic acid

N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-2-(2-methoxyphenyl)-N-methylethanamine;2,2,2-trifluoroacetic acid (PubChem CID 171321207) has the molecular formula C18H24F3N3O3 and a molecular weight of 387.40 g/mol. Its IUPAC name is N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-2-(2-methoxyphenyl)-N-methylethanamine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-2-(2-methoxyphenyl)-N-methylethanamine;2,2,2-trifluoroacetic acid
PubChem CID171321207
Molecular FormulaC18H24F3N3O3
Molecular Weight387.40 g/mol
Exact Mass387.18
IUPAC NameN-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-2-(2-methoxyphenyl)-N-methylethanamine;2,2,2-trifluoroacetic acid
SMILESCOc1ccccc1CCN(C)Cc1c(C)n[nH]c1C.O=C(O)C(F)(F)F
InChIInChI=1S/C16H23N3O.C2HF3O2/c1-12-15(13(2)18-17-12)11-19(3)10-9-14-7-5-6-8-16(14)20-4;3-2(4,5)1(6)7/h5-8H,9-11H2,1-4H3,(H,17,18);(H,6,7)
InChIKeyPPGLIOVHDKDPPP-UHFFFAOYSA-N
XLogP3.34
TPSA78.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.40
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-methyl-N-[(3-methylfuran-2-yl)methyl]ethanamine;bis(2,2,2-trifluoroacetic acid)
CID 171321214
2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-methyl-N-[2-(2-methylphenoxy)ethyl]ethanamine
CID 28910618
(2S)-2-(2-chloro-6-methoxyphenyl)-2-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl-methylamino]acetic acid
CID 97207100
(E)-4-[2-(2-methoxyphenyl)ethyl-methylamino]but-2-enoic acid
CID 115237375
2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl 2-methoxybenzoate
CID 75441351
2,2,2-trifluoro-N-[(2-methoxyphenyl)methyl]-N-methylacetamide
CID 62735211
N'-[2-(2-methoxyphenyl)ethyl]-N'-methylhexane-1,6-diamine;oxalic acid
CID 67634798
2-(2-methoxyphenyl)ethyl-methylcarbamothioic S-acid
CID 115170477
2-[2-(2-methoxyphenyl)ethyl-methylamino]ethanethiol
CID 115224424
2-[4-[[(3,5-dimethyl-1H-pyrazol-4-yl)methyl-methylamino]methyl]phenoxy]acetic acid
CID 77079828
4-[4-(2-methoxyphenoxy)butyl]-3,5-dimethyl-1H-pyrazole;hydrochloride
CID 163332795
2-[2-(5-fluoro-2-methoxyphenyl)ethyl-methylamino]acetic acid
CID 112518374

Frequently Asked Questions

What is the IUPAC name of N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-2-(2-methoxyphenyl)-N-methylethanamine;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-2-(2-methoxyphenyl)-N-methylethanamine;2,2,2-trifluoroacetic acid (CID 171321207) is N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-2-(2-methoxyphenyl)-N-methylethanamine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-2-(2-methoxyphenyl)-N-methylethanamine;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-2-(2-methoxyphenyl)-N-methylethanamine;2,2,2-trifluoroacetic acid is COc1ccccc1CCN(C)Cc1c(C)n[nH]c1C.O=C(O)C(F)(F)F.
What is the InChIKey of N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-2-(2-methoxyphenyl)-N-methylethanamine;2,2,2-trifluoroacetic acid?
The InChIKey is PPGLIOVHDKDPPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O.C2HF3O2/c1-12-15(13(2)18-17-12)11-19(3)10-9-14-7-5-6-8-16(14)20-4;3-2(4,5)1(6)7/h5-8H,9-11H2,1-4H3,(H,17,18);(H,6,7).
What are the key properties of N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-2-(2-methoxyphenyl)-N-methylethanamine;2,2,2-trifluoroacetic acid?
N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-2-(2-methoxyphenyl)-N-methylethanamine;2,2,2-trifluoroacetic acid has a molecular weight of 387.40 g/mol, XLogP of 3.34, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-2-(2-methoxyphenyl)-N-methylethanamine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 171321207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).