1-(4-bromothiophen-2-yl)-N-ethyl-2-(1-methylpyrazol-3-yl)ethanamine

C12H16BrN3S — CID 82877085

IUPAC1-(4-bromothiophen-2-yl)-N-ethyl-2-(1-methylpyrazol-3-yl)ethanamine
SMILESCCNC(Cc1ccn(C)n1)c1cc(Br)cs1
InChIInChI=1S/C12H16BrN3S/c1-3-14-11(12-6-9(13)8-17-12)7-10-4-5-16(2)15-10/h4-6,8,11,14H,3,7H2,1-2H3
InChIKeyBBDKFYSKTMUYAC-UHFFFAOYSA-N
MW314.25 g/mol
LogP3.14
Rot. Bonds5

About 1-(4-bromothiophen-2-yl)-N-ethyl-2-(1-methylpyrazol-3-yl)ethanamine

1-(4-bromothiophen-2-yl)-N-ethyl-2-(1-methylpyrazol-3-yl)ethanamine (PubChem CID 82877085) has the molecular formula C12H16BrN3S and a molecular weight of 314.25 g/mol. Its IUPAC name is 1-(4-bromothiophen-2-yl)-N-ethyl-2-(1-methylpyrazol-3-yl)ethanamine.

Molecular Properties

Compound Name1-(4-bromothiophen-2-yl)-N-ethyl-2-(1-methylpyrazol-3-yl)ethanamine
PubChem CID82877085
Molecular FormulaC12H16BrN3S
Molecular Weight314.25 g/mol
Exact Mass313.02
IUPAC Name1-(4-bromothiophen-2-yl)-N-ethyl-2-(1-methylpyrazol-3-yl)ethanamine
SMILESCCNC(Cc1ccn(C)n1)c1cc(Br)cs1
InChIInChI=1S/C12H16BrN3S/c1-3-14-11(12-6-9(13)8-17-12)7-10-4-5-16(2)15-10/h4-6,8,11,14H,3,7H2,1-2H3
InChIKeyBBDKFYSKTMUYAC-UHFFFAOYSA-N
XLogP3.14
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.25
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-bromothiophen-2-yl)-N-[(1-methylpyrazol-3-yl)methyl]ethanamine
CID 107167630
N-ethyl-2-(1-methylpyrazol-3-yl)-1-(thiadiazol-5-yl)ethanamine
CID 105175015
1-(5-bromo-2-chlorophenyl)-N-ethyl-2-(1-methylpyrazol-3-yl)ethanamine
CID 105025628
N-ethyl-1,2-bis(1-methylpyrazol-3-yl)ethanamine
CID 82878256
1-(2-bromophenyl)-N-ethyl-2-(1-methylpyrazol-3-yl)ethanamine
CID 82876321
1-(2-bromo-4-methylphenyl)-N-ethyl-2-(1-methylpyrazol-3-yl)ethanamine
CID 105025394
1-(4-bromo-3-fluorophenyl)-N-ethyl-2-(1-methylpyrazol-3-yl)ethanamine
CID 105025701
1-(3,4-dichlorophenyl)-N-ethyl-2-(1-methylpyrazol-3-yl)ethanamine
CID 82877569
1-(2,5-dimethylphenyl)-N-ethyl-2-(1-methylpyrazol-3-yl)ethanamine
CID 105025629
N-ethyl-1-(1-methylimidazol-2-yl)-2-(1-methylpyrazol-3-yl)ethanamine
CID 82876707
N-ethyl-1-(1-methylimidazol-4-yl)-2-(1-methylpyrazol-3-yl)ethanamine
CID 107976951
N-ethyl-1-(furan-3-yl)-2-(1-methylpyrazol-3-yl)ethanamine
CID 82878243

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromothiophen-2-yl)-N-ethyl-2-(1-methylpyrazol-3-yl)ethanamine?
The IUPAC name of 1-(4-bromothiophen-2-yl)-N-ethyl-2-(1-methylpyrazol-3-yl)ethanamine (CID 82877085) is 1-(4-bromothiophen-2-yl)-N-ethyl-2-(1-methylpyrazol-3-yl)ethanamine.
What is the SMILES notation for 1-(4-bromothiophen-2-yl)-N-ethyl-2-(1-methylpyrazol-3-yl)ethanamine?
The canonical SMILES for 1-(4-bromothiophen-2-yl)-N-ethyl-2-(1-methylpyrazol-3-yl)ethanamine is CCNC(Cc1ccn(C)n1)c1cc(Br)cs1.
What is the InChIKey of 1-(4-bromothiophen-2-yl)-N-ethyl-2-(1-methylpyrazol-3-yl)ethanamine?
The InChIKey is BBDKFYSKTMUYAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrN3S/c1-3-14-11(12-6-9(13)8-17-12)7-10-4-5-16(2)15-10/h4-6,8,11,14H,3,7H2,1-2H3.
What are the key properties of 1-(4-bromothiophen-2-yl)-N-ethyl-2-(1-methylpyrazol-3-yl)ethanamine?
1-(4-bromothiophen-2-yl)-N-ethyl-2-(1-methylpyrazol-3-yl)ethanamine has a molecular weight of 314.25 g/mol, XLogP of 3.14, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromothiophen-2-yl)-N-ethyl-2-(1-methylpyrazol-3-yl)ethanamine is sourced from PubChem (CID 82877085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).