2-[2-(4-aminopyrazol-1-yl)ethylamino]-5-(trifluoromethyl)benzonitrile

C13H12F3N5 — CID 115320026

IUPAC2-[2-(4-aminopyrazol-1-yl)ethylamino]-5-(trifluoromethyl)benzonitrile
SMILESN#Cc1cc(C(F)(F)F)ccc1NCCn1cc(N)cn1
InChIInChI=1S/C13H12F3N5/c14-13(15,16)10-1-2-12(9(5-10)6-17)19-3-4-21-8-11(18)7-20-21/h1-2,5,7-8,19H,3-4,18H2
InChIKeyMLYWYDOTLDZMOZ-UHFFFAOYSA-N
MW295.27 g/mol
LogP2.47
Rot. Bonds4

About 2-[2-(4-aminopyrazol-1-yl)ethylamino]-5-(trifluoromethyl)benzonitrile

2-[2-(4-aminopyrazol-1-yl)ethylamino]-5-(trifluoromethyl)benzonitrile (PubChem CID 115320026) has the molecular formula C13H12F3N5 and a molecular weight of 295.27 g/mol. Its IUPAC name is 2-[2-(4-aminopyrazol-1-yl)ethylamino]-5-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name2-[2-(4-aminopyrazol-1-yl)ethylamino]-5-(trifluoromethyl)benzonitrile
PubChem CID115320026
Molecular FormulaC13H12F3N5
Molecular Weight295.27 g/mol
Exact Mass295.10
IUPAC Name2-[2-(4-aminopyrazol-1-yl)ethylamino]-5-(trifluoromethyl)benzonitrile
SMILESN#Cc1cc(C(F)(F)F)ccc1NCCn1cc(N)cn1
InChIInChI=1S/C13H12F3N5/c14-13(15,16)10-1-2-12(9(5-10)6-17)19-3-4-21-8-11(18)7-20-21/h1-2,5,7-8,19H,3-4,18H2
InChIKeyMLYWYDOTLDZMOZ-UHFFFAOYSA-N
XLogP2.47
TPSA79.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.27
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[2-(4-aminopyrazol-1-yl)ethylamino]-5-(trifluoromethyl)benzonitrile 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 2-[2-(4-aminopyrazol-1-yl)ethylamino]-5-(trifluoromethyl)benzonitrile?
The IUPAC name of 2-[2-(4-aminopyrazol-1-yl)ethylamino]-5-(trifluoromethyl)benzonitrile (CID 115320026) is 2-[2-(4-aminopyrazol-1-yl)ethylamino]-5-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 2-[2-(4-aminopyrazol-1-yl)ethylamino]-5-(trifluoromethyl)benzonitrile?
The canonical SMILES for 2-[2-(4-aminopyrazol-1-yl)ethylamino]-5-(trifluoromethyl)benzonitrile is N#Cc1cc(C(F)(F)F)ccc1NCCn1cc(N)cn1.
What is the InChIKey of 2-[2-(4-aminopyrazol-1-yl)ethylamino]-5-(trifluoromethyl)benzonitrile?
The InChIKey is MLYWYDOTLDZMOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3N5/c14-13(15,16)10-1-2-12(9(5-10)6-17)19-3-4-21-8-11(18)7-20-21/h1-2,5,7-8,19H,3-4,18H2.
What are the key properties of 2-[2-(4-aminopyrazol-1-yl)ethylamino]-5-(trifluoromethyl)benzonitrile?
2-[2-(4-aminopyrazol-1-yl)ethylamino]-5-(trifluoromethyl)benzonitrile has a molecular weight of 295.27 g/mol, XLogP of 2.47, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-aminopyrazol-1-yl)ethylamino]-5-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 115320026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).