2-methyl-2-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrazol-2-ium-5-amine

C11H13F3N3+ — CID 2853877

IUPAC2-methyl-2-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrazol-2-ium-5-amine
SMILESC[N+]1(c2cccc(C(F)(F)F)c2)CCC(N)=N1
InChIInChI=1S/C11H13F3N3/c1-17(6-5-10(15)16-17)9-4-2-3-8(7-9)11(12,13)14/h2-4,7H,5-6H2,1H3,(H2,15,16)/q+1
InChIKeyIJIVCPNCBLHZJF-UHFFFAOYSA-N
MW244.24 g/mol
LogP2.32
Rot. Bonds1

About 2-methyl-2-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrazol-2-ium-5-amine

2-methyl-2-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrazol-2-ium-5-amine (PubChem CID 2853877) has the molecular formula C11H13F3N3+ and a molecular weight of 244.24 g/mol. Its IUPAC name is 2-methyl-2-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrazol-2-ium-5-amine.

Molecular Properties

Compound Name2-methyl-2-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrazol-2-ium-5-amine
PubChem CID2853877
Molecular FormulaC11H13F3N3+
Molecular Weight244.24 g/mol
Exact Mass244.11
IUPAC Name2-methyl-2-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrazol-2-ium-5-amine
SMILESC[N+]1(c2cccc(C(F)(F)F)c2)CCC(N)=N1
InChIInChI=1S/C11H13F3N3/c1-17(6-5-10(15)16-17)9-4-2-3-8(7-9)11(12,13)14/h2-4,7H,5-6H2,1H3,(H2,15,16)/q+1
InChIKeyIJIVCPNCBLHZJF-UHFFFAOYSA-N
XLogP2.32
TPSA38.38 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.24
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrazol-2-ium-5-amine?
The IUPAC name of 2-methyl-2-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrazol-2-ium-5-amine (CID 2853877) is 2-methyl-2-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrazol-2-ium-5-amine.
What is the SMILES notation for 2-methyl-2-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrazol-2-ium-5-amine?
The canonical SMILES for 2-methyl-2-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrazol-2-ium-5-amine is C[N+]1(c2cccc(C(F)(F)F)c2)CCC(N)=N1.
What is the InChIKey of 2-methyl-2-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrazol-2-ium-5-amine?
The InChIKey is IJIVCPNCBLHZJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F3N3/c1-17(6-5-10(15)16-17)9-4-2-3-8(7-9)11(12,13)14/h2-4,7H,5-6H2,1H3,(H2,15,16)/q+1.
What are the key properties of 2-methyl-2-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrazol-2-ium-5-amine?
2-methyl-2-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrazol-2-ium-5-amine has a molecular weight of 244.24 g/mol, XLogP of 2.32, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrazol-2-ium-5-amine is sourced from PubChem (CID 2853877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).