N-[[5-[4-(2,2,2-trifluoroethylsulfanyl)phenyl]-1H-pyrazol-4-yl]methyl]ethanamine

C14H16F3N3S — CID 79490183

IUPACN-[[5-[4-(2,2,2-trifluoroethylsulfanyl)phenyl]-1H-pyrazol-4-yl]methyl]ethanamine
SMILESCCNCc1cn[nH]c1-c1ccc(SCC(F)(F)F)cc1
InChIInChI=1S/C14H16F3N3S/c1-2-18-7-11-8-19-20-13(11)10-3-5-12(6-4-10)21-9-14(15,16)17/h3-6,8,18H,2,7,9H2,1H3,(H,19,20)
InChIKeyJWKIKRJHRRHVLK-UHFFFAOYSA-N
MW315.36 g/mol
LogP3.84
Rot. Bonds6

About N-[[5-[4-(2,2,2-trifluoroethylsulfanyl)phenyl]-1H-pyrazol-4-yl]methyl]ethanamine

N-[[5-[4-(2,2,2-trifluoroethylsulfanyl)phenyl]-1H-pyrazol-4-yl]methyl]ethanamine (PubChem CID 79490183) has the molecular formula C14H16F3N3S and a molecular weight of 315.36 g/mol. Its IUPAC name is N-[[5-[4-(2,2,2-trifluoroethylsulfanyl)phenyl]-1H-pyrazol-4-yl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[5-[4-(2,2,2-trifluoroethylsulfanyl)phenyl]-1H-pyrazol-4-yl]methyl]ethanamine
PubChem CID79490183
Molecular FormulaC14H16F3N3S
Molecular Weight315.36 g/mol
Exact Mass315.10
IUPAC NameN-[[5-[4-(2,2,2-trifluoroethylsulfanyl)phenyl]-1H-pyrazol-4-yl]methyl]ethanamine
SMILESCCNCc1cn[nH]c1-c1ccc(SCC(F)(F)F)cc1
InChIInChI=1S/C14H16F3N3S/c1-2-18-7-11-8-19-20-13(11)10-3-5-12(6-4-10)21-9-14(15,16)17/h3-6,8,18H,2,7,9H2,1H3,(H,19,20)
InChIKeyJWKIKRJHRRHVLK-UHFFFAOYSA-N
XLogP3.84
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.36
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[[5-[4-(2,2,2-trifluoroethylsulfanyl)phenyl]-1H-pyrazol-4-yl]methyl]ethanamine?
The IUPAC name of N-[[5-[4-(2,2,2-trifluoroethylsulfanyl)phenyl]-1H-pyrazol-4-yl]methyl]ethanamine (CID 79490183) is N-[[5-[4-(2,2,2-trifluoroethylsulfanyl)phenyl]-1H-pyrazol-4-yl]methyl]ethanamine.
What is the SMILES notation for N-[[5-[4-(2,2,2-trifluoroethylsulfanyl)phenyl]-1H-pyrazol-4-yl]methyl]ethanamine?
The canonical SMILES for N-[[5-[4-(2,2,2-trifluoroethylsulfanyl)phenyl]-1H-pyrazol-4-yl]methyl]ethanamine is CCNCc1cn[nH]c1-c1ccc(SCC(F)(F)F)cc1.
What is the InChIKey of N-[[5-[4-(2,2,2-trifluoroethylsulfanyl)phenyl]-1H-pyrazol-4-yl]methyl]ethanamine?
The InChIKey is JWKIKRJHRRHVLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F3N3S/c1-2-18-7-11-8-19-20-13(11)10-3-5-12(6-4-10)21-9-14(15,16)17/h3-6,8,18H,2,7,9H2,1H3,(H,19,20).
What are the key properties of N-[[5-[4-(2,2,2-trifluoroethylsulfanyl)phenyl]-1H-pyrazol-4-yl]methyl]ethanamine?
N-[[5-[4-(2,2,2-trifluoroethylsulfanyl)phenyl]-1H-pyrazol-4-yl]methyl]ethanamine has a molecular weight of 315.36 g/mol, XLogP of 3.84, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[4-(2,2,2-trifluoroethylsulfanyl)phenyl]-1H-pyrazol-4-yl]methyl]ethanamine is sourced from PubChem (CID 79490183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).