N-[(3-methylthiophen-2-yl)methyl]-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanamine

C12H14F3N3S — CID 62565448

IUPACN-[(3-methylthiophen-2-yl)methyl]-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanamine
SMILESCc1ccsc1CNCCn1ccc(C(F)(F)F)n1
InChIInChI=1S/C12H14F3N3S/c1-9-3-7-19-10(9)8-16-4-6-18-5-2-11(17-18)12(13,14)15/h2-3,5,7,16H,4,6,8H2,1H3
InChIKeyRKXZBOWJWKYQQB-UHFFFAOYSA-N
MW289.33 g/mol
LogP3.06
Rot. Bonds5

About N-[(3-methylthiophen-2-yl)methyl]-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanamine

N-[(3-methylthiophen-2-yl)methyl]-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanamine (PubChem CID 62565448) has the molecular formula C12H14F3N3S and a molecular weight of 289.33 g/mol. Its IUPAC name is N-[(3-methylthiophen-2-yl)methyl]-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanamine.

Molecular Properties

Compound NameN-[(3-methylthiophen-2-yl)methyl]-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanamine
PubChem CID62565448
Molecular FormulaC12H14F3N3S
Molecular Weight289.33 g/mol
Exact Mass289.09
IUPAC NameN-[(3-methylthiophen-2-yl)methyl]-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanamine
SMILESCc1ccsc1CNCCn1ccc(C(F)(F)F)n1
InChIInChI=1S/C12H14F3N3S/c1-9-3-7-19-10(9)8-16-4-6-18-5-2-11(17-18)12(13,14)15/h2-3,5,7,16H,4,6,8H2,1H3
InChIKeyRKXZBOWJWKYQQB-UHFFFAOYSA-N
XLogP3.06
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[3-(3-methyl-2-thienyl)phenyl]-1-(3-pyrrolidinylmethyl)-1H-pyrazole
CID 45202806
US11026923, Example 65
CID 155773326
2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(thiophen-2-ylmethyl)acetamide
CID 867032
2,4-difluoro-N-{[1-phenyl-3-(thiophen-2-yl)-1H-pyrazol-4-yl]methyl}aniline
CID 6623236
N-[(E)-thiophen-2-ylmethylideneamino]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide
CID 6901628
1-methyl-N-[(3-methylthiophen-2-yl)methyl]-4,5,6,7-tetrahydroindazol-4-amine
CID 43435410
1-methyl-N-[(5-methylthiophen-2-yl)methyl]-4,5,6,7-tetrahydroindazol-4-amine
CID 43435419
1-(4-methylpyrazol-1-yl)-N-(2-thiophen-2-ylethyl)propan-2-amine
CID 53617924
N-{2-[3-(thiophen-2-yl)-1H-pyrazol-1-yl]ethyl}methanesulfonamide
CID 71808159
N-{2-[3-(thiophen-2-yl)-1H-pyrazol-1-yl]ethyl}propane-1-sulfonamide
CID 71808161
1-ethyl-N-[(5-methylthiophen-2-yl)methyl]-4,5,6,7-tetrahydroindazol-4-amine
CID 72124368
3-Thiophen-3-yl-1-[4-(trifluoromethyl)phenyl]pyrazole
CID 135064284

Frequently Asked Questions

What is the IUPAC name of N-[(3-methylthiophen-2-yl)methyl]-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanamine?
The IUPAC name of N-[(3-methylthiophen-2-yl)methyl]-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanamine (CID 62565448) is N-[(3-methylthiophen-2-yl)methyl]-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanamine.
What is the SMILES notation for N-[(3-methylthiophen-2-yl)methyl]-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanamine?
The canonical SMILES for N-[(3-methylthiophen-2-yl)methyl]-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanamine is Cc1ccsc1CNCCn1ccc(C(F)(F)F)n1.
What is the InChIKey of N-[(3-methylthiophen-2-yl)methyl]-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanamine?
The InChIKey is RKXZBOWJWKYQQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3N3S/c1-9-3-7-19-10(9)8-16-4-6-18-5-2-11(17-18)12(13,14)15/h2-3,5,7,16H,4,6,8H2,1H3.
What are the key properties of N-[(3-methylthiophen-2-yl)methyl]-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanamine?
N-[(3-methylthiophen-2-yl)methyl]-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanamine has a molecular weight of 289.33 g/mol, XLogP of 3.06, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-methylthiophen-2-yl)methyl]-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanamine is sourced from PubChem (CID 62565448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).