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

C9H16ClF3N4 — CID 120843678

IUPACN,N'-dimethyl-N'-[[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]ethane-1,2-diamine;hydrochloride
SMILESCNCCN(C)Cc1cc(C(F)(F)F)n[nH]1.Cl
InChIInChI=1S/C9H15F3N4.ClH/c1-13-3-4-16(2)6-7-5-8(15-14-7)9(10,11)12;/h5,13H,3-4,6H2,1-2H3,(H,14,15);1H
InChIKeyPCCJPAWSIUDTSU-UHFFFAOYSA-N
MW272.70 g/mol
LogP1.50
Rot. Bonds5

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

N,N'-dimethyl-N'-[[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]ethane-1,2-diamine;hydrochloride (PubChem CID 120843678) has the molecular formula C9H16ClF3N4 and a molecular weight of 272.70 g/mol. Its IUPAC name is N,N'-dimethyl-N'-[[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]ethane-1,2-diamine;hydrochloride.

Molecular Properties

Compound NameN,N'-dimethyl-N'-[[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]ethane-1,2-diamine;hydrochloride
PubChem CID120843678
Molecular FormulaC9H16ClF3N4
Molecular Weight272.70 g/mol
Exact Mass272.10
IUPAC NameN,N'-dimethyl-N'-[[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]ethane-1,2-diamine;hydrochloride
SMILESCNCCN(C)Cc1cc(C(F)(F)F)n[nH]1.Cl
InChIInChI=1S/C9H15F3N4.ClH/c1-13-3-4-16(2)6-7-5-8(15-14-7)9(10,11)12;/h5,13H,3-4,6H2,1-2H3,(H,14,15);1H
InChIKeyPCCJPAWSIUDTSU-UHFFFAOYSA-N
XLogP1.50
TPSA43.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.70
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N,N'-dimethyl-N'-[[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]ethane-1,2-diamine;hydrochloride?
The IUPAC name of N,N'-dimethyl-N'-[[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]ethane-1,2-diamine;hydrochloride (CID 120843678) is N,N'-dimethyl-N'-[[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]ethane-1,2-diamine;hydrochloride.
What is the SMILES notation for N,N'-dimethyl-N'-[[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]ethane-1,2-diamine;hydrochloride?
The canonical SMILES for N,N'-dimethyl-N'-[[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]ethane-1,2-diamine;hydrochloride is CNCCN(C)Cc1cc(C(F)(F)F)n[nH]1.Cl.
What is the InChIKey of N,N'-dimethyl-N'-[[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]ethane-1,2-diamine;hydrochloride?
The InChIKey is PCCJPAWSIUDTSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F3N4.ClH/c1-13-3-4-16(2)6-7-5-8(15-14-7)9(10,11)12;/h5,13H,3-4,6H2,1-2H3,(H,14,15);1H.
What are the key properties of N,N'-dimethyl-N'-[[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]ethane-1,2-diamine;hydrochloride?
N,N'-dimethyl-N'-[[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]ethane-1,2-diamine;hydrochloride has a molecular weight of 272.70 g/mol, XLogP of 1.50, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-dimethyl-N'-[[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]ethane-1,2-diamine;hydrochloride is sourced from PubChem (CID 120843678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).