N'-[1-[3-(trifluoromethyl)-1H-pyrazol-5-yl]ethyl]ethane-1,2-diamine

C8H13F3N4 — CID 70458229

IUPACN'-[1-[3-(trifluoromethyl)-1H-pyrazol-5-yl]ethyl]ethane-1,2-diamine
SMILESCC(NCCN)c1cc(C(F)(F)F)n[nH]1
InChIInChI=1S/C8H13F3N4/c1-5(13-3-2-12)6-4-7(15-14-6)8(9,10)11/h4-5,13H,2-3,12H2,1H3,(H,14,15)
InChIKeyXXJMXHLTBRCLOH-UHFFFAOYSA-N
MW222.21 g/mol
LogP1.04
Rot. Bonds4

About N'-[1-[3-(trifluoromethyl)-1H-pyrazol-5-yl]ethyl]ethane-1,2-diamine

N'-[1-[3-(trifluoromethyl)-1H-pyrazol-5-yl]ethyl]ethane-1,2-diamine (PubChem CID 70458229) has the molecular formula C8H13F3N4 and a molecular weight of 222.21 g/mol. Its IUPAC name is N'-[1-[3-(trifluoromethyl)-1H-pyrazol-5-yl]ethyl]ethane-1,2-diamine.

Molecular Properties

Compound NameN'-[1-[3-(trifluoromethyl)-1H-pyrazol-5-yl]ethyl]ethane-1,2-diamine
PubChem CID70458229
Molecular FormulaC8H13F3N4
Molecular Weight222.21 g/mol
Exact Mass222.11
IUPAC NameN'-[1-[3-(trifluoromethyl)-1H-pyrazol-5-yl]ethyl]ethane-1,2-diamine
SMILESCC(NCCN)c1cc(C(F)(F)F)n[nH]1
InChIInChI=1S/C8H13F3N4/c1-5(13-3-2-12)6-4-7(15-14-6)8(9,10)11/h4-5,13H,2-3,12H2,1H3,(H,14,15)
InChIKeyXXJMXHLTBRCLOH-UHFFFAOYSA-N
XLogP1.04
TPSA66.73 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.21
LogP ≤ 51.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze N'-[1-[3-(trifluoromethyl)-1H-pyrazol-5-yl]ethyl]ethane-1,2-diamine 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'-[1-[3-(trifluoromethyl)-1H-pyrazol-5-yl]ethyl]ethane-1,2-diamine?
The IUPAC name of N'-[1-[3-(trifluoromethyl)-1H-pyrazol-5-yl]ethyl]ethane-1,2-diamine (CID 70458229) is N'-[1-[3-(trifluoromethyl)-1H-pyrazol-5-yl]ethyl]ethane-1,2-diamine.
What is the SMILES notation for N'-[1-[3-(trifluoromethyl)-1H-pyrazol-5-yl]ethyl]ethane-1,2-diamine?
The canonical SMILES for N'-[1-[3-(trifluoromethyl)-1H-pyrazol-5-yl]ethyl]ethane-1,2-diamine is CC(NCCN)c1cc(C(F)(F)F)n[nH]1.
What is the InChIKey of N'-[1-[3-(trifluoromethyl)-1H-pyrazol-5-yl]ethyl]ethane-1,2-diamine?
The InChIKey is XXJMXHLTBRCLOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13F3N4/c1-5(13-3-2-12)6-4-7(15-14-6)8(9,10)11/h4-5,13H,2-3,12H2,1H3,(H,14,15).
What are the key properties of N'-[1-[3-(trifluoromethyl)-1H-pyrazol-5-yl]ethyl]ethane-1,2-diamine?
N'-[1-[3-(trifluoromethyl)-1H-pyrazol-5-yl]ethyl]ethane-1,2-diamine has a molecular weight of 222.21 g/mol, XLogP of 1.04, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[1-[3-(trifluoromethyl)-1H-pyrazol-5-yl]ethyl]ethane-1,2-diamine is sourced from PubChem (CID 70458229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).