2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[(3-methylthiophen-2-yl)methyl]ethanamine

C13H18BrN3S — CID 55088230

IUPAC2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[(3-methylthiophen-2-yl)methyl]ethanamine
SMILESCc1ccsc1CNCCn1nc(C)c(Br)c1C
InChIInChI=1S/C13H18BrN3S/c1-9-4-7-18-12(9)8-15-5-6-17-11(3)13(14)10(2)16-17/h4,7,15H,5-6,8H2,1-3H3
InChIKeyLIDAKXXKDMJXQX-UHFFFAOYSA-N
MW328.28 g/mol
LogP3.42
Rot. Bonds5

About 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[(3-methylthiophen-2-yl)methyl]ethanamine

2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[(3-methylthiophen-2-yl)methyl]ethanamine (PubChem CID 55088230) has the molecular formula C13H18BrN3S and a molecular weight of 328.28 g/mol. Its IUPAC name is 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[(3-methylthiophen-2-yl)methyl]ethanamine.

Molecular Properties

Compound Name2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[(3-methylthiophen-2-yl)methyl]ethanamine
PubChem CID55088230
Molecular FormulaC13H18BrN3S
Molecular Weight328.28 g/mol
Exact Mass327.04
IUPAC Name2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[(3-methylthiophen-2-yl)methyl]ethanamine
SMILESCc1ccsc1CNCCn1nc(C)c(Br)c1C
InChIInChI=1S/C13H18BrN3S/c1-9-4-7-18-12(9)8-15-5-6-17-11(3)13(14)10(2)16-17/h4,7,15H,5-6,8H2,1-3H3
InChIKeyLIDAKXXKDMJXQX-UHFFFAOYSA-N
XLogP3.42
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.28
LogP ≤ 53.42
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

N-[(3-methylthiophen-2-yl)methyl]-2-(1,3,5-trimethylpyrazol-4-yl)ethanamine
CID 78860782
2-(2,6-dibromophenoxy)-N-[(3-methylthiophen-2-yl)methyl]ethanamine
CID 63505783
2-methoxy-N-[(3-methylthiophen-2-yl)methyl]ethanamine
CID 4720503
4-bromo-N-[2-(4-bromo-3,5-dimethylpyrazol-1-yl)ethyl]aniline
CID 62566398
5-(dimethylamino)-2-[2-[(3-methylthiophen-2-yl)methylamino]ethyl]pyridazin-3-one
CID 114397467
N-[(3-methylthiophen-2-yl)methyl]-2-propylsulfanylethanamine
CID 62579245
2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-N-[(3-methylthiophen-2-yl)methyl]ethanamine
CID 113336269
1-methyl-4-[2-[(3-methylthiophen-2-yl)methylamino]ethyl]pyrazine-2,3-dione
CID 62927371
N-[(3-methylthiophen-2-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine
CID 115584881
N-[(3-methylthiophen-2-yl)methyl]-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethanamine
CID 62575243
N-[2-(4-bromo-3,5-dimethylpyrazol-1-yl)ethyl]-3-ethoxypropan-1-amine
CID 62566583
1-[2-[(3-methylthiophen-2-yl)methylamino]ethyl]-6-(trifluoromethyl)pyridin-2-one
CID 81310834

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[(3-methylthiophen-2-yl)methyl]ethanamine?
The IUPAC name of 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[(3-methylthiophen-2-yl)methyl]ethanamine (CID 55088230) is 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[(3-methylthiophen-2-yl)methyl]ethanamine.
What is the SMILES notation for 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[(3-methylthiophen-2-yl)methyl]ethanamine?
The canonical SMILES for 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[(3-methylthiophen-2-yl)methyl]ethanamine is Cc1ccsc1CNCCn1nc(C)c(Br)c1C.
What is the InChIKey of 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[(3-methylthiophen-2-yl)methyl]ethanamine?
The InChIKey is LIDAKXXKDMJXQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrN3S/c1-9-4-7-18-12(9)8-15-5-6-17-11(3)13(14)10(2)16-17/h4,7,15H,5-6,8H2,1-3H3.
What are the key properties of 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[(3-methylthiophen-2-yl)methyl]ethanamine?
2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[(3-methylthiophen-2-yl)methyl]ethanamine has a molecular weight of 328.28 g/mol, XLogP of 3.42, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[(3-methylthiophen-2-yl)methyl]ethanamine is sourced from PubChem (CID 55088230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).