N-(1H-pyrazol-5-ylmethyl)-3-(2,2,2-trifluoroethoxy)propan-1-amine;hydrochloride

C9H15ClF3N3O — CID 115607128

IUPACN-(1H-pyrazol-5-ylmethyl)-3-(2,2,2-trifluoroethoxy)propan-1-amine;hydrochloride
SMILESCl.FC(F)(F)COCCCNCc1ccn[nH]1
InChIInChI=1S/C9H14F3N3O.ClH/c10-9(11,12)7-16-5-1-3-13-6-8-2-4-14-15-8;/h2,4,13H,1,3,5-7H2,(H,14,15);1H
InChIKeyRMBPXLCRKNXIRJ-UHFFFAOYSA-N
MW273.69 g/mol
LogP1.89
Rot. Bonds7

About N-(1H-pyrazol-5-ylmethyl)-3-(2,2,2-trifluoroethoxy)propan-1-amine;hydrochloride

N-(1H-pyrazol-5-ylmethyl)-3-(2,2,2-trifluoroethoxy)propan-1-amine;hydrochloride (PubChem CID 115607128) has the molecular formula C9H15ClF3N3O and a molecular weight of 273.69 g/mol. Its IUPAC name is N-(1H-pyrazol-5-ylmethyl)-3-(2,2,2-trifluoroethoxy)propan-1-amine;hydrochloride.

Molecular Properties

Compound NameN-(1H-pyrazol-5-ylmethyl)-3-(2,2,2-trifluoroethoxy)propan-1-amine;hydrochloride
PubChem CID115607128
Molecular FormulaC9H15ClF3N3O
Molecular Weight273.69 g/mol
Exact Mass273.09
IUPAC NameN-(1H-pyrazol-5-ylmethyl)-3-(2,2,2-trifluoroethoxy)propan-1-amine;hydrochloride
SMILESCl.FC(F)(F)COCCCNCc1ccn[nH]1
InChIInChI=1S/C9H14F3N3O.ClH/c10-9(11,12)7-16-5-1-3-13-6-8-2-4-14-15-8;/h2,4,13H,1,3,5-7H2,(H,14,15);1H
InChIKeyRMBPXLCRKNXIRJ-UHFFFAOYSA-N
XLogP1.89
TPSA49.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.69
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-(1H-pyrazol-5-ylmethyl)-3-(2,2,2-trifluoroethoxy)propan-1-amine;hydrochloride 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-(1H-pyrazol-5-ylmethyl)-3-(2,2,2-trifluoroethoxy)propan-1-amine;hydrochloride?
The IUPAC name of N-(1H-pyrazol-5-ylmethyl)-3-(2,2,2-trifluoroethoxy)propan-1-amine;hydrochloride (CID 115607128) is N-(1H-pyrazol-5-ylmethyl)-3-(2,2,2-trifluoroethoxy)propan-1-amine;hydrochloride.
What is the SMILES notation for N-(1H-pyrazol-5-ylmethyl)-3-(2,2,2-trifluoroethoxy)propan-1-amine;hydrochloride?
The canonical SMILES for N-(1H-pyrazol-5-ylmethyl)-3-(2,2,2-trifluoroethoxy)propan-1-amine;hydrochloride is Cl.FC(F)(F)COCCCNCc1ccn[nH]1.
What is the InChIKey of N-(1H-pyrazol-5-ylmethyl)-3-(2,2,2-trifluoroethoxy)propan-1-amine;hydrochloride?
The InChIKey is RMBPXLCRKNXIRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F3N3O.ClH/c10-9(11,12)7-16-5-1-3-13-6-8-2-4-14-15-8;/h2,4,13H,1,3,5-7H2,(H,14,15);1H.
What are the key properties of N-(1H-pyrazol-5-ylmethyl)-3-(2,2,2-trifluoroethoxy)propan-1-amine;hydrochloride?
N-(1H-pyrazol-5-ylmethyl)-3-(2,2,2-trifluoroethoxy)propan-1-amine;hydrochloride has a molecular weight of 273.69 g/mol, XLogP of 1.89, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1H-pyrazol-5-ylmethyl)-3-(2,2,2-trifluoroethoxy)propan-1-amine;hydrochloride is sourced from PubChem (CID 115607128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).