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

C8H13F3N4 — CID 70458359

IUPACN'-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]ethane-1,2-diamine
SMILESCn1nc(C(F)(F)F)cc1CNCCN
InChIInChI=1S/C8H13F3N4/c1-15-6(5-13-3-2-12)4-7(14-15)8(9,10)11/h4,13H,2-3,5,12H2,1H3
InChIKeyACZJXJUEXWFOME-UHFFFAOYSA-N
MW222.21 g/mol
LogP0.49
Rot. Bonds4

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

N'-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]ethane-1,2-diamine (PubChem CID 70458359) has the molecular formula C8H13F3N4 and a molecular weight of 222.21 g/mol. Its IUPAC name is N'-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]ethane-1,2-diamine.

Molecular Properties

Compound NameN'-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]ethane-1,2-diamine
PubChem CID70458359
Molecular FormulaC8H13F3N4
Molecular Weight222.21 g/mol
Exact Mass222.11
IUPAC NameN'-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]ethane-1,2-diamine
SMILESCn1nc(C(F)(F)F)cc1CNCCN
InChIInChI=1S/C8H13F3N4/c1-15-6(5-13-3-2-12)4-7(14-15)8(9,10)11/h4,13H,2-3,5,12H2,1H3
InChIKeyACZJXJUEXWFOME-UHFFFAOYSA-N
XLogP0.49
TPSA55.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.21
LogP ≤ 50.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-3-(trifluoromethyl)pyrazol-5-yl]methyl]ethane-1,2-diamine?
The IUPAC name of N'-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]ethane-1,2-diamine (CID 70458359) is N'-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]ethane-1,2-diamine.
What is the SMILES notation for N'-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]ethane-1,2-diamine?
The canonical SMILES for N'-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]ethane-1,2-diamine is Cn1nc(C(F)(F)F)cc1CNCCN.
What is the InChIKey of N'-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]ethane-1,2-diamine?
The InChIKey is ACZJXJUEXWFOME-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13F3N4/c1-15-6(5-13-3-2-12)4-7(14-15)8(9,10)11/h4,13H,2-3,5,12H2,1H3.
What are the key properties of N'-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]ethane-1,2-diamine?
N'-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]ethane-1,2-diamine has a molecular weight of 222.21 g/mol, XLogP of 0.49, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]ethane-1,2-diamine is sourced from PubChem (CID 70458359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).