N-[[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]methyl]pentan-1-amine;hydrochloride

C11H19ClF3N3 — CID 126964251

IUPACN-[[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]methyl]pentan-1-amine;hydrochloride
SMILESCCCCCNCc1cc(C(F)(F)F)n(C)n1.Cl
InChIInChI=1S/C11H18F3N3.ClH/c1-3-4-5-6-15-8-9-7-10(11(12,13)14)17(2)16-9;/h7,15H,3-6,8H2,1-2H3;1H
InChIKeyJNEJGRAFVBQNEH-UHFFFAOYSA-N
MW285.74 g/mol
LogP3.14
Rot. Bonds6

About N-[[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]methyl]pentan-1-amine;hydrochloride

N-[[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]methyl]pentan-1-amine;hydrochloride (PubChem CID 126964251) has the molecular formula C11H19ClF3N3 and a molecular weight of 285.74 g/mol. Its IUPAC name is N-[[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]methyl]pentan-1-amine;hydrochloride.

Molecular Properties

Compound NameN-[[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]methyl]pentan-1-amine;hydrochloride
PubChem CID126964251
Molecular FormulaC11H19ClF3N3
Molecular Weight285.74 g/mol
Exact Mass285.12
IUPAC NameN-[[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]methyl]pentan-1-amine;hydrochloride
SMILESCCCCCNCc1cc(C(F)(F)F)n(C)n1.Cl
InChIInChI=1S/C11H18F3N3.ClH/c1-3-4-5-6-15-8-9-7-10(11(12,13)14)17(2)16-9;/h7,15H,3-6,8H2,1-2H3;1H
InChIKeyJNEJGRAFVBQNEH-UHFFFAOYSA-N
XLogP3.14
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.74
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-[[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]methyl]pentan-1-amine;hydrochloride?
The IUPAC name of N-[[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]methyl]pentan-1-amine;hydrochloride (CID 126964251) is N-[[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]methyl]pentan-1-amine;hydrochloride.
What is the SMILES notation for N-[[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]methyl]pentan-1-amine;hydrochloride?
The canonical SMILES for N-[[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]methyl]pentan-1-amine;hydrochloride is CCCCCNCc1cc(C(F)(F)F)n(C)n1.Cl.
What is the InChIKey of N-[[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]methyl]pentan-1-amine;hydrochloride?
The InChIKey is JNEJGRAFVBQNEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18F3N3.ClH/c1-3-4-5-6-15-8-9-7-10(11(12,13)14)17(2)16-9;/h7,15H,3-6,8H2,1-2H3;1H.
What are the key properties of N-[[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]methyl]pentan-1-amine;hydrochloride?
N-[[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]methyl]pentan-1-amine;hydrochloride has a molecular weight of 285.74 g/mol, XLogP of 3.14, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]methyl]pentan-1-amine;hydrochloride is sourced from PubChem (CID 126964251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).