N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-1-(2,3,4-trichlorophenyl)ethanamine

C15H18Cl3N3 — CID 115888663

IUPACN-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-1-(2,3,4-trichlorophenyl)ethanamine
SMILESCCc1nn(C)cc1CNC(C)c1ccc(Cl)c(Cl)c1Cl
InChIInChI=1S/C15H18Cl3N3/c1-4-13-10(8-21(3)20-13)7-19-9(2)11-5-6-12(16)15(18)14(11)17/h5-6,8-9,19H,4,7H2,1-3H3
InChIKeyIUONIEDHJYHKFR-UHFFFAOYSA-N
MW346.69 g/mol
LogP4.79
Rot. Bonds5

About N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-1-(2,3,4-trichlorophenyl)ethanamine

N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-1-(2,3,4-trichlorophenyl)ethanamine (PubChem CID 115888663) has the molecular formula C15H18Cl3N3 and a molecular weight of 346.69 g/mol. Its IUPAC name is N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-1-(2,3,4-trichlorophenyl)ethanamine.

Molecular Properties

Compound NameN-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-1-(2,3,4-trichlorophenyl)ethanamine
PubChem CID115888663
Molecular FormulaC15H18Cl3N3
Molecular Weight346.69 g/mol
Exact Mass345.06
IUPAC NameN-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-1-(2,3,4-trichlorophenyl)ethanamine
SMILESCCc1nn(C)cc1CNC(C)c1ccc(Cl)c(Cl)c1Cl
InChIInChI=1S/C15H18Cl3N3/c1-4-13-10(8-21(3)20-13)7-19-9(2)11-5-6-12(16)15(18)14(11)17/h5-6,8-9,19H,4,7H2,1-3H3
InChIKeyIUONIEDHJYHKFR-UHFFFAOYSA-N
XLogP4.79
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.69
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

1-(2-ethoxyphenyl)-N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]ethanamine
CID 115885602
N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-1-(4-methylphenyl)ethanamine
CID 112549296
N-[(1-methyl-1,2,4-triazol-3-yl)methyl]-1-(2,3,4-trichlorophenyl)ethanamine
CID 103907067
1-(1,5-dimethylpyrazol-4-yl)-N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]ethanamine
CID 112549272
2-[1-[(3-ethyl-1-methylpyrazol-4-yl)methylamino]ethyl]-4-fluorophenol
CID 115989312
N-[(4-ethylphenyl)methyl]-1-(2,3,4-trichlorophenyl)ethanamine
CID 106899409
N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-1-(3-fluoro-4-methylphenyl)ethanamine
CID 115885783
(2S)-2-[(3-ethyl-1-methylpyrazol-4-yl)methylamino]-3-methylbutan-1-ol
CID 114987173
N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-4-phenylbutan-2-amine
CID 115885307
N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-1-(1H-pyrazol-4-yl)ethanamine
CID 103894057
N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-1-(1,3-thiazol-4-yl)ethanamine
CID 113348148
N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-1-ethylsulfonylpropan-2-amine
CID 115885692

Frequently Asked Questions

What is the IUPAC name of N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-1-(2,3,4-trichlorophenyl)ethanamine?
The IUPAC name of N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-1-(2,3,4-trichlorophenyl)ethanamine (CID 115888663) is N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-1-(2,3,4-trichlorophenyl)ethanamine.
What is the SMILES notation for N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-1-(2,3,4-trichlorophenyl)ethanamine?
The canonical SMILES for N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-1-(2,3,4-trichlorophenyl)ethanamine is CCc1nn(C)cc1CNC(C)c1ccc(Cl)c(Cl)c1Cl.
What is the InChIKey of N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-1-(2,3,4-trichlorophenyl)ethanamine?
The InChIKey is IUONIEDHJYHKFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18Cl3N3/c1-4-13-10(8-21(3)20-13)7-19-9(2)11-5-6-12(16)15(18)14(11)17/h5-6,8-9,19H,4,7H2,1-3H3.
What are the key properties of N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-1-(2,3,4-trichlorophenyl)ethanamine?
N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-1-(2,3,4-trichlorophenyl)ethanamine has a molecular weight of 346.69 g/mol, XLogP of 4.79, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-1-(2,3,4-trichlorophenyl)ethanamine is sourced from PubChem (CID 115888663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).