N-[[5-[2-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]propan-1-amine

C14H16F3N3 — CID 79485484

IUPACN-[[5-[2-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]propan-1-amine
SMILESCCCNCc1cn[nH]c1-c1ccccc1C(F)(F)F
InChIInChI=1S/C14H16F3N3/c1-2-7-18-8-10-9-19-20-13(10)11-5-3-4-6-12(11)14(15,16)17/h3-6,9,18H,2,7-8H2,1H3,(H,19,20)
InChIKeyGHLNWZBEEADWPJ-UHFFFAOYSA-N
MW283.30 g/mol
LogP3.60
Rot. Bonds5

About N-[[5-[2-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]propan-1-amine

N-[[5-[2-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]propan-1-amine (PubChem CID 79485484) has the molecular formula C14H16F3N3 and a molecular weight of 283.30 g/mol. Its IUPAC name is N-[[5-[2-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[5-[2-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]propan-1-amine
PubChem CID79485484
Molecular FormulaC14H16F3N3
Molecular Weight283.30 g/mol
Exact Mass283.13
IUPAC NameN-[[5-[2-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]propan-1-amine
SMILESCCCNCc1cn[nH]c1-c1ccccc1C(F)(F)F
InChIInChI=1S/C14H16F3N3/c1-2-7-18-8-10-9-19-20-13(10)11-5-3-4-6-12(11)14(15,16)17/h3-6,9,18H,2,7-8H2,1H3,(H,19,20)
InChIKeyGHLNWZBEEADWPJ-UHFFFAOYSA-N
XLogP3.60
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.30
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[5-[2-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]propan-1-amine?
The IUPAC name of N-[[5-[2-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]propan-1-amine (CID 79485484) is N-[[5-[2-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]propan-1-amine.
What is the SMILES notation for N-[[5-[2-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]propan-1-amine?
The canonical SMILES for N-[[5-[2-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]propan-1-amine is CCCNCc1cn[nH]c1-c1ccccc1C(F)(F)F.
What is the InChIKey of N-[[5-[2-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]propan-1-amine?
The InChIKey is GHLNWZBEEADWPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F3N3/c1-2-7-18-8-10-9-19-20-13(10)11-5-3-4-6-12(11)14(15,16)17/h3-6,9,18H,2,7-8H2,1H3,(H,19,20).
What are the key properties of N-[[5-[2-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]propan-1-amine?
N-[[5-[2-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]propan-1-amine has a molecular weight of 283.30 g/mol, XLogP of 3.60, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[2-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]propan-1-amine is sourced from PubChem (CID 79485484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).