N-[[5-[3-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]ethanamine

C13H14F3N3 — CID 79484566

IUPACN-[[5-[3-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]ethanamine
SMILESCCNCc1cn[nH]c1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C13H14F3N3/c1-2-17-7-10-8-18-19-12(10)9-4-3-5-11(6-9)13(14,15)16/h3-6,8,17H,2,7H2,1H3,(H,18,19)
InChIKeyLMJWDNWBXQHOEC-UHFFFAOYSA-N
MW269.27 g/mol
LogP3.20
Rot. Bonds4

About N-[[5-[3-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]ethanamine

N-[[5-[3-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]ethanamine (PubChem CID 79484566) has the molecular formula C13H14F3N3 and a molecular weight of 269.27 g/mol. Its IUPAC name is N-[[5-[3-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[5-[3-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]ethanamine
PubChem CID79484566
Molecular FormulaC13H14F3N3
Molecular Weight269.27 g/mol
Exact Mass269.11
IUPAC NameN-[[5-[3-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]ethanamine
SMILESCCNCc1cn[nH]c1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C13H14F3N3/c1-2-17-7-10-8-18-19-12(10)9-4-3-5-11(6-9)13(14,15)16/h3-6,8,17H,2,7H2,1H3,(H,18,19)
InChIKeyLMJWDNWBXQHOEC-UHFFFAOYSA-N
XLogP3.20
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.27
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

N-[[5-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl]ethanamine
CID 23005780
N-[(5-naphthalen-2-yl-1H-pyrazol-4-yl)methyl]ethanamine
CID 79485160
N-[[2-fluoro-5-[3-(trifluoromethyl)phenyl]phenyl]methyl]ethanamine
CID 62587369
N-[[2-[3-(trifluoromethyl)phenyl]pyrimidin-5-yl]methyl]ethanamine
CID 62757672
4-bromo-5-[3-(trifluoromethyl)phenyl]-1H-pyrazole
CID 61394933
N-[[5-[4-(2,2,2-trifluoroethylsulfanyl)phenyl]-1H-pyrazol-4-yl]methyl]ethanamine
CID 79490183
N-[[5-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl]propan-1-amine
CID 47271559
2-[[[5-(3-chlorophenyl)-1H-pyrazol-4-yl]methylamino]methyl]-2-ethylbutanoic acid
CID 122128901
N-[[4-ethyl-2-[3-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methyl]ethanamine
CID 104841335
4-ethyl-5-(3-fluorophenyl)-1H-pyrazole
CID 143699505
1-[(5-phenyl-1H-pyrazol-4-yl)methylamino]propan-2-ol
CID 3969875
N-[[4-methyl-3-[3-(trifluoromethyl)phenyl]phenyl]methyl]ethanamine
CID 105408643

Frequently Asked Questions

What is the IUPAC name of N-[[5-[3-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]ethanamine?
The IUPAC name of N-[[5-[3-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]ethanamine (CID 79484566) is N-[[5-[3-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]ethanamine.
What is the SMILES notation for N-[[5-[3-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]ethanamine?
The canonical SMILES for N-[[5-[3-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]ethanamine is CCNCc1cn[nH]c1-c1cccc(C(F)(F)F)c1.
What is the InChIKey of N-[[5-[3-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]ethanamine?
The InChIKey is LMJWDNWBXQHOEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3N3/c1-2-17-7-10-8-18-19-12(10)9-4-3-5-11(6-9)13(14,15)16/h3-6,8,17H,2,7H2,1H3,(H,18,19).
What are the key properties of N-[[5-[3-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]ethanamine?
N-[[5-[3-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]ethanamine has a molecular weight of 269.27 g/mol, XLogP of 3.20, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[3-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]ethanamine is sourced from PubChem (CID 79484566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).