2-(1-butan-2-ylpyrazol-3-yl)-1-(2,5-dibromothiophen-3-yl)-N-ethylethanamine

C15H21Br2N3S — CID 107968388

IUPAC2-(1-butan-2-ylpyrazol-3-yl)-1-(2,5-dibromothiophen-3-yl)-N-ethylethanamine
SMILESCCNC(Cc1ccn(C(C)CC)n1)c1cc(Br)sc1Br
InChIInChI=1S/C15H21Br2N3S/c1-4-10(3)20-7-6-11(19-20)8-13(18-5-2)12-9-14(16)21-15(12)17/h6-7,9-10,13,18H,4-5,8H2,1-3H3
InChIKeyYGQITLCRSKWXBS-UHFFFAOYSA-N
MW435.23 g/mol
LogP5.33
Rot. Bonds7

About 2-(1-butan-2-ylpyrazol-3-yl)-1-(2,5-dibromothiophen-3-yl)-N-ethylethanamine

2-(1-butan-2-ylpyrazol-3-yl)-1-(2,5-dibromothiophen-3-yl)-N-ethylethanamine (PubChem CID 107968388) has the molecular formula C15H21Br2N3S and a molecular weight of 435.23 g/mol. Its IUPAC name is 2-(1-butan-2-ylpyrazol-3-yl)-1-(2,5-dibromothiophen-3-yl)-N-ethylethanamine.

Molecular Properties

Compound Name2-(1-butan-2-ylpyrazol-3-yl)-1-(2,5-dibromothiophen-3-yl)-N-ethylethanamine
PubChem CID107968388
Molecular FormulaC15H21Br2N3S
Molecular Weight435.23 g/mol
Exact Mass432.98
IUPAC Name2-(1-butan-2-ylpyrazol-3-yl)-1-(2,5-dibromothiophen-3-yl)-N-ethylethanamine
SMILESCCNC(Cc1ccn(C(C)CC)n1)c1cc(Br)sc1Br
InChIInChI=1S/C15H21Br2N3S/c1-4-10(3)20-7-6-11(19-20)8-13(18-5-2)12-9-14(16)21-15(12)17/h6-7,9-10,13,18H,4-5,8H2,1-3H3
InChIKeyYGQITLCRSKWXBS-UHFFFAOYSA-N
XLogP5.33
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.23
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(1-butan-2-ylpyrazol-3-yl)-1-(4,5-dimethylthiophen-2-yl)-N-ethylethanamine
CID 104989694
2-(1-butan-2-ylpyrazol-3-yl)-1-(4-chlorophenyl)-N-ethylethanamine
CID 64785505
2-(1-butan-2-ylpyrazol-3-yl)-N-ethyl-1-pyrimidin-5-ylethanamine
CID 102923494
[1-(5-bromothiophen-3-yl)-2-(1-butan-2-ylpyrazol-3-yl)ethyl]hydrazine
CID 105312620
1-(2-bromo-4-chlorophenyl)-2-(1-butan-2-ylpyrazol-3-yl)-N-methylethanamine
CID 107993553
1-(2,5-dibromothiophen-3-yl)-N-ethyl-2-(furan-3-yl)ethanamine
CID 107968942
[1-(2-bromo-4-fluorophenyl)-2-(1-butan-2-ylpyrazol-3-yl)ethyl]hydrazine
CID 105312566
2-(4-chlorophenyl)-1-(2,5-dibromothiophen-3-yl)-N-ethylethanamine
CID 43493168
1-(1-butan-2-ylpyrazol-3-yl)-N-ethyl-4-methylpentan-2-amine
CID 64784151
1-(2,5-dibromothiophen-3-yl)-2-(3,5-dimethylphenyl)-N-ethylethanamine
CID 107967940
1-(1-butan-2-ylpyrazol-3-yl)-N-ethyl-3-methoxypentan-2-amine
CID 116715887
2-(5-chloro-1,3-dimethylpyrazol-4-yl)-1-(2,5-dibromothiophen-3-yl)-N-ethylethanamine
CID 107969013

Frequently Asked Questions

What is the IUPAC name of 2-(1-butan-2-ylpyrazol-3-yl)-1-(2,5-dibromothiophen-3-yl)-N-ethylethanamine?
The IUPAC name of 2-(1-butan-2-ylpyrazol-3-yl)-1-(2,5-dibromothiophen-3-yl)-N-ethylethanamine (CID 107968388) is 2-(1-butan-2-ylpyrazol-3-yl)-1-(2,5-dibromothiophen-3-yl)-N-ethylethanamine.
What is the SMILES notation for 2-(1-butan-2-ylpyrazol-3-yl)-1-(2,5-dibromothiophen-3-yl)-N-ethylethanamine?
The canonical SMILES for 2-(1-butan-2-ylpyrazol-3-yl)-1-(2,5-dibromothiophen-3-yl)-N-ethylethanamine is CCNC(Cc1ccn(C(C)CC)n1)c1cc(Br)sc1Br.
What is the InChIKey of 2-(1-butan-2-ylpyrazol-3-yl)-1-(2,5-dibromothiophen-3-yl)-N-ethylethanamine?
The InChIKey is YGQITLCRSKWXBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21Br2N3S/c1-4-10(3)20-7-6-11(19-20)8-13(18-5-2)12-9-14(16)21-15(12)17/h6-7,9-10,13,18H,4-5,8H2,1-3H3.
What are the key properties of 2-(1-butan-2-ylpyrazol-3-yl)-1-(2,5-dibromothiophen-3-yl)-N-ethylethanamine?
2-(1-butan-2-ylpyrazol-3-yl)-1-(2,5-dibromothiophen-3-yl)-N-ethylethanamine has a molecular weight of 435.23 g/mol, XLogP of 5.33, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-butan-2-ylpyrazol-3-yl)-1-(2,5-dibromothiophen-3-yl)-N-ethylethanamine is sourced from PubChem (CID 107968388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).