N-cyclohexyl-1-ethyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-1-ium-4-amine

C19H25F3N3+ — CID 87995716

IUPACN-cyclohexyl-1-ethyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-1-ium-4-amine
SMILESCC[N+]1(Cc2cccc(C(F)(F)F)c2)C=C(NC2CCCCC2)C=N1
InChIInChI=1S/C19H25F3N3/c1-2-25(13-15-7-6-8-16(11-15)19(20,21)22)14-18(12-23-25)24-17-9-4-3-5-10-17/h6-8,11-12,14,17,24H,2-5,9-10,13H2,1H3/q+1
InChIKeyGFRMWASEWBQIHN-UHFFFAOYSA-N
MW352.42 g/mol
LogP4.81
Rot. Bonds5

About N-cyclohexyl-1-ethyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-1-ium-4-amine

N-cyclohexyl-1-ethyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-1-ium-4-amine (PubChem CID 87995716) has the molecular formula C19H25F3N3+ and a molecular weight of 352.42 g/mol. Its IUPAC name is N-cyclohexyl-1-ethyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-1-ium-4-amine.

Molecular Properties

Compound NameN-cyclohexyl-1-ethyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-1-ium-4-amine
PubChem CID87995716
Molecular FormulaC19H25F3N3+
Molecular Weight352.42 g/mol
Exact Mass352.20
IUPAC NameN-cyclohexyl-1-ethyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-1-ium-4-amine
SMILESCC[N+]1(Cc2cccc(C(F)(F)F)c2)C=C(NC2CCCCC2)C=N1
InChIInChI=1S/C19H25F3N3/c1-2-25(13-15-7-6-8-16(11-15)19(20,21)22)14-18(12-23-25)24-17-9-4-3-5-10-17/h6-8,11-12,14,17,24H,2-5,9-10,13H2,1H3/q+1
InChIKeyGFRMWASEWBQIHN-UHFFFAOYSA-N
XLogP4.81
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.42
LogP ≤ 54.81
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 N-cyclohexyl-1-ethyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-1-ium-4-amine?
The IUPAC name of N-cyclohexyl-1-ethyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-1-ium-4-amine (CID 87995716) is N-cyclohexyl-1-ethyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-1-ium-4-amine.
What is the SMILES notation for N-cyclohexyl-1-ethyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-1-ium-4-amine?
The canonical SMILES for N-cyclohexyl-1-ethyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-1-ium-4-amine is CC[N+]1(Cc2cccc(C(F)(F)F)c2)C=C(NC2CCCCC2)C=N1.
What is the InChIKey of N-cyclohexyl-1-ethyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-1-ium-4-amine?
The InChIKey is GFRMWASEWBQIHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25F3N3/c1-2-25(13-15-7-6-8-16(11-15)19(20,21)22)14-18(12-23-25)24-17-9-4-3-5-10-17/h6-8,11-12,14,17,24H,2-5,9-10,13H2,1H3/q+1.
What are the key properties of N-cyclohexyl-1-ethyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-1-ium-4-amine?
N-cyclohexyl-1-ethyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-1-ium-4-amine has a molecular weight of 352.42 g/mol, XLogP of 4.81, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-1-ethyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-1-ium-4-amine is sourced from PubChem (CID 87995716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).