N-[(5-bromothiophen-2-yl)-(1-ethyl-4-methoxypyrazol-5-yl)methyl]ethanamine

C13H18BrN3OS — CID 114652680

IUPACN-[(5-bromothiophen-2-yl)-(1-ethyl-4-methoxypyrazol-5-yl)methyl]ethanamine
SMILESCCNC(c1ccc(Br)s1)c1c(OC)cnn1CC
InChIInChI=1S/C13H18BrN3OS/c1-4-15-12(10-6-7-11(14)19-10)13-9(18-3)8-16-17(13)5-2/h6-8,12,15H,4-5H2,1-3H3
InChIKeyGOHDUAZWRDOKKW-UHFFFAOYSA-N
MW344.28 g/mol
LogP3.43
Rot. Bonds6

About N-[(5-bromothiophen-2-yl)-(1-ethyl-4-methoxypyrazol-5-yl)methyl]ethanamine

N-[(5-bromothiophen-2-yl)-(1-ethyl-4-methoxypyrazol-5-yl)methyl]ethanamine (PubChem CID 114652680) has the molecular formula C13H18BrN3OS and a molecular weight of 344.28 g/mol. Its IUPAC name is N-[(5-bromothiophen-2-yl)-(1-ethyl-4-methoxypyrazol-5-yl)methyl]ethanamine.

Molecular Properties

Compound NameN-[(5-bromothiophen-2-yl)-(1-ethyl-4-methoxypyrazol-5-yl)methyl]ethanamine
PubChem CID114652680
Molecular FormulaC13H18BrN3OS
Molecular Weight344.28 g/mol
Exact Mass343.04
IUPAC NameN-[(5-bromothiophen-2-yl)-(1-ethyl-4-methoxypyrazol-5-yl)methyl]ethanamine
SMILESCCNC(c1ccc(Br)s1)c1c(OC)cnn1CC
InChIInChI=1S/C13H18BrN3OS/c1-4-15-12(10-6-7-11(14)19-10)13-9(18-3)8-16-17(13)5-2/h6-8,12,15H,4-5H2,1-3H3
InChIKeyGOHDUAZWRDOKKW-UHFFFAOYSA-N
XLogP3.43
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.28
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(5-bromothiophen-2-yl)-(4-methoxy-1-propan-2-ylpyrazol-5-yl)methyl]ethanamine
CID 114652685
N-[(4-bromophenyl)-(1-ethyl-4-methoxypyrazol-5-yl)methyl]ethanamine
CID 114646936
N-[(5-bromothiophen-2-yl)-(4-chloro-1-propylpyrazol-5-yl)methyl]ethanamine
CID 114652684
N-[(4-bromo-3-fluorophenyl)-(1-ethyl-4-methoxypyrazol-5-yl)methyl]ethanamine
CID 105048041
N-[(1-ethyl-4-methoxypyrazol-5-yl)-(2-methylsulfanylphenyl)methyl]ethanamine
CID 105047825
N-[(2-chlorofuran-3-yl)-(1-ethyl-4-methoxypyrazol-5-yl)methyl]ethanamine
CID 106693238
N-[(5-bromothiophen-2-yl)-(2,4-dimethoxyphenyl)methyl]ethanamine
CID 43490698
N-[(3-bromothiophen-2-yl)-(4-methoxy-1-propylpyrazol-5-yl)methyl]ethanamine
CID 105048861
N-ethyl-1-(1-ethyl-4-methoxypyrazol-5-yl)-2-methoxyethanamine
CID 114648667
N-[(5-bromothiophen-2-yl)-(5-fluoro-2-methoxyphenyl)methyl]ethanamine
CID 43492175
[(3-bromothiophen-2-yl)-(1-ethyl-4-methoxypyrazol-5-yl)methyl]hydrazine
CID 105339439
N-[(5-bromo-4-methylthiophen-2-yl)-(4-methoxy-1-propan-2-ylpyrazol-5-yl)methyl]ethanamine
CID 105048112

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromothiophen-2-yl)-(1-ethyl-4-methoxypyrazol-5-yl)methyl]ethanamine?
The IUPAC name of N-[(5-bromothiophen-2-yl)-(1-ethyl-4-methoxypyrazol-5-yl)methyl]ethanamine (CID 114652680) is N-[(5-bromothiophen-2-yl)-(1-ethyl-4-methoxypyrazol-5-yl)methyl]ethanamine.
What is the SMILES notation for N-[(5-bromothiophen-2-yl)-(1-ethyl-4-methoxypyrazol-5-yl)methyl]ethanamine?
The canonical SMILES for N-[(5-bromothiophen-2-yl)-(1-ethyl-4-methoxypyrazol-5-yl)methyl]ethanamine is CCNC(c1ccc(Br)s1)c1c(OC)cnn1CC.
What is the InChIKey of N-[(5-bromothiophen-2-yl)-(1-ethyl-4-methoxypyrazol-5-yl)methyl]ethanamine?
The InChIKey is GOHDUAZWRDOKKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrN3OS/c1-4-15-12(10-6-7-11(14)19-10)13-9(18-3)8-16-17(13)5-2/h6-8,12,15H,4-5H2,1-3H3.
What are the key properties of N-[(5-bromothiophen-2-yl)-(1-ethyl-4-methoxypyrazol-5-yl)methyl]ethanamine?
N-[(5-bromothiophen-2-yl)-(1-ethyl-4-methoxypyrazol-5-yl)methyl]ethanamine has a molecular weight of 344.28 g/mol, XLogP of 3.43, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromothiophen-2-yl)-(1-ethyl-4-methoxypyrazol-5-yl)methyl]ethanamine is sourced from PubChem (CID 114652680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).