N-[[3-[3-(1H-pyrazol-5-yl)phenyl]phenyl]methyl]ethanamine;2,2,2-trifluoroacetic acid

C20H20F3N3O2 — CID 154891054

IUPACN-[[3-[3-(1H-pyrazol-5-yl)phenyl]phenyl]methyl]ethanamine;2,2,2-trifluoroacetic acid
SMILESCCNCc1cccc(-c2cccc(-c3ccn[nH]3)c2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H19N3.C2HF3O2/c1-2-19-13-14-5-3-6-15(11-14)16-7-4-8-17(12-16)18-9-10-20-21-18;3-2(4,5)1(6)7/h3-12,19H,2,13H2,1H3,(H,20,21);(H,6,7)
InChIKeyCMYCIIUPCQZBIV-UHFFFAOYSA-N
MW391.39 g/mol
LogP4.49
Rot. Bonds5

About N-[[3-[3-(1H-pyrazol-5-yl)phenyl]phenyl]methyl]ethanamine;2,2,2-trifluoroacetic acid

N-[[3-[3-(1H-pyrazol-5-yl)phenyl]phenyl]methyl]ethanamine;2,2,2-trifluoroacetic acid (PubChem CID 154891054) has the molecular formula C20H20F3N3O2 and a molecular weight of 391.39 g/mol. Its IUPAC name is N-[[3-[3-(1H-pyrazol-5-yl)phenyl]phenyl]methyl]ethanamine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[[3-[3-(1H-pyrazol-5-yl)phenyl]phenyl]methyl]ethanamine;2,2,2-trifluoroacetic acid
PubChem CID154891054
Molecular FormulaC20H20F3N3O2
Molecular Weight391.39 g/mol
Exact Mass391.15
IUPAC NameN-[[3-[3-(1H-pyrazol-5-yl)phenyl]phenyl]methyl]ethanamine;2,2,2-trifluoroacetic acid
SMILESCCNCc1cccc(-c2cccc(-c3ccn[nH]3)c2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H19N3.C2HF3O2/c1-2-19-13-14-5-3-6-15(11-14)16-7-4-8-17(12-16)18-9-10-20-21-18;3-2(4,5)1(6)7/h3-12,19H,2,13H2,1H3,(H,20,21);(H,6,7)
InChIKeyCMYCIIUPCQZBIV-UHFFFAOYSA-N
XLogP4.49
TPSA78.01 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.39
LogP ≤ 54.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze N-[[3-[3-(1H-pyrazol-5-yl)phenyl]phenyl]methyl]ethanamine;2,2,2-trifluoroacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[[3-[3-(1H-pyrazol-5-yl)phenyl]phenyl]methyl]ethanamine;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[[3-[3-(1H-pyrazol-5-yl)phenyl]phenyl]methyl]ethanamine;2,2,2-trifluoroacetic acid (CID 154891054) is N-[[3-[3-(1H-pyrazol-5-yl)phenyl]phenyl]methyl]ethanamine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[[3-[3-(1H-pyrazol-5-yl)phenyl]phenyl]methyl]ethanamine;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[[3-[3-(1H-pyrazol-5-yl)phenyl]phenyl]methyl]ethanamine;2,2,2-trifluoroacetic acid is CCNCc1cccc(-c2cccc(-c3ccn[nH]3)c2)c1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[[3-[3-(1H-pyrazol-5-yl)phenyl]phenyl]methyl]ethanamine;2,2,2-trifluoroacetic acid?
The InChIKey is CMYCIIUPCQZBIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3.C2HF3O2/c1-2-19-13-14-5-3-6-15(11-14)16-7-4-8-17(12-16)18-9-10-20-21-18;3-2(4,5)1(6)7/h3-12,19H,2,13H2,1H3,(H,20,21);(H,6,7).
What are the key properties of N-[[3-[3-(1H-pyrazol-5-yl)phenyl]phenyl]methyl]ethanamine;2,2,2-trifluoroacetic acid?
N-[[3-[3-(1H-pyrazol-5-yl)phenyl]phenyl]methyl]ethanamine;2,2,2-trifluoroacetic acid has a molecular weight of 391.39 g/mol, XLogP of 4.49, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[3-(1H-pyrazol-5-yl)phenyl]phenyl]methyl]ethanamine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 154891054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).