1-benzothiophen-2-yl-(4-bromo-1-methylpyrazol-5-yl)methanamine

C13H12BrN3S — CID 105054135

IUPAC1-benzothiophen-2-yl-(4-bromo-1-methylpyrazol-5-yl)methanamine
SMILESCn1ncc(Br)c1C(N)c1cc2ccccc2s1
InChIInChI=1S/C13H12BrN3S/c1-17-13(9(14)7-16-17)12(15)11-6-8-4-2-3-5-10(8)18-11/h2-7,12H,15H2,1H3
InChIKeyMHQILXOXFYMVPW-UHFFFAOYSA-N
MW322.23 g/mol
LogP3.45
Rot. Bonds2

About 1-benzothiophen-2-yl-(4-bromo-1-methylpyrazol-5-yl)methanamine

1-benzothiophen-2-yl-(4-bromo-1-methylpyrazol-5-yl)methanamine (PubChem CID 105054135) has the molecular formula C13H12BrN3S and a molecular weight of 322.23 g/mol. Its IUPAC name is 1-benzothiophen-2-yl-(4-bromo-1-methylpyrazol-5-yl)methanamine.

Molecular Properties

Compound Name1-benzothiophen-2-yl-(4-bromo-1-methylpyrazol-5-yl)methanamine
PubChem CID105054135
Molecular FormulaC13H12BrN3S
Molecular Weight322.23 g/mol
Exact Mass320.99
IUPAC Name1-benzothiophen-2-yl-(4-bromo-1-methylpyrazol-5-yl)methanamine
SMILESCn1ncc(Br)c1C(N)c1cc2ccccc2s1
InChIInChI=1S/C13H12BrN3S/c1-17-13(9(14)7-16-17)12(15)11-6-8-4-2-3-5-10(8)18-11/h2-7,12H,15H2,1H3
InChIKeyMHQILXOXFYMVPW-UHFFFAOYSA-N
XLogP3.45
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.23
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-benzothiophen-2-yl-(4-methoxy-1-methylpyrazol-5-yl)methanamine
CID 105047086
N-[1-benzothiophen-2-yl-(4-bromo-1-methylpyrazol-5-yl)methyl]ethanamine
CID 105054206
1-benzothiophen-2-yl-(4,5-dibromothiophen-2-yl)methanamine
CID 80532944
1-benzothiophen-2-yl-(4-chloro-1-propylpyrazol-5-yl)methanamine
CID 105042604
(4-bromo-1-methylpyrazol-5-yl)-(4-bromothiophen-2-yl)methanamine
CID 114652742
(4-bromo-1-methylpyrazol-5-yl)-(5-ethylthiophen-2-yl)methanamine
CID 105054323
1-benzothiophen-2-yl-(4-methoxy-1-propan-2-ylpyrazol-5-yl)methanamine
CID 105048223
1-benzothiophen-2-yl-(4-methylphenyl)methanamine
CID 61406920
(4-bromo-1-methylpyrazol-5-yl)-(2-methylsulfanylphenyl)methanamine
CID 105054374
1-(1-benzothiophen-2-yl)ethanamine
CID 3904659
1-(1-benzothiophen-2-yl)-3-(1-methylpyrazol-4-yl)propan-1-amine
CID 103030201
1-(1-benzothiophen-2-yl)-N-[(1,5-dimethylpyrazol-4-yl)methyl]ethanamine
CID 103851641

Frequently Asked Questions

What is the IUPAC name of 1-benzothiophen-2-yl-(4-bromo-1-methylpyrazol-5-yl)methanamine?
The IUPAC name of 1-benzothiophen-2-yl-(4-bromo-1-methylpyrazol-5-yl)methanamine (CID 105054135) is 1-benzothiophen-2-yl-(4-bromo-1-methylpyrazol-5-yl)methanamine.
What is the SMILES notation for 1-benzothiophen-2-yl-(4-bromo-1-methylpyrazol-5-yl)methanamine?
The canonical SMILES for 1-benzothiophen-2-yl-(4-bromo-1-methylpyrazol-5-yl)methanamine is Cn1ncc(Br)c1C(N)c1cc2ccccc2s1.
What is the InChIKey of 1-benzothiophen-2-yl-(4-bromo-1-methylpyrazol-5-yl)methanamine?
The InChIKey is MHQILXOXFYMVPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrN3S/c1-17-13(9(14)7-16-17)12(15)11-6-8-4-2-3-5-10(8)18-11/h2-7,12H,15H2,1H3.
What are the key properties of 1-benzothiophen-2-yl-(4-bromo-1-methylpyrazol-5-yl)methanamine?
1-benzothiophen-2-yl-(4-bromo-1-methylpyrazol-5-yl)methanamine has a molecular weight of 322.23 g/mol, XLogP of 3.45, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzothiophen-2-yl-(4-bromo-1-methylpyrazol-5-yl)methanamine is sourced from PubChem (CID 105054135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).