[5-(1-benzothiophen-3-yl)-4-bromo-2-methylpyrazol-3-yl]methanamine

C13H12BrN3S — CID 84604894

IUPAC[5-(1-benzothiophen-3-yl)-4-bromo-2-methylpyrazol-3-yl]methanamine
SMILESCn1nc(-c2csc3ccccc23)c(Br)c1CN
InChIInChI=1S/C13H12BrN3S/c1-17-10(6-15)12(14)13(16-17)9-7-18-11-5-3-2-4-8(9)11/h2-5,7H,6,15H2,1H3
InChIKeyPIQSKRWWDYMWAA-UHFFFAOYSA-N
MW322.23 g/mol
LogP3.52
Rot. Bonds2

About [5-(1-benzothiophen-3-yl)-4-bromo-2-methylpyrazol-3-yl]methanamine

[5-(1-benzothiophen-3-yl)-4-bromo-2-methylpyrazol-3-yl]methanamine (PubChem CID 84604894) has the molecular formula C13H12BrN3S and a molecular weight of 322.23 g/mol. Its IUPAC name is [5-(1-benzothiophen-3-yl)-4-bromo-2-methylpyrazol-3-yl]methanamine.

Molecular Properties

Compound Name[5-(1-benzothiophen-3-yl)-4-bromo-2-methylpyrazol-3-yl]methanamine
PubChem CID84604894
Molecular FormulaC13H12BrN3S
Molecular Weight322.23 g/mol
Exact Mass320.99
IUPAC Name[5-(1-benzothiophen-3-yl)-4-bromo-2-methylpyrazol-3-yl]methanamine
SMILESCn1nc(-c2csc3ccccc23)c(Br)c1CN
InChIInChI=1S/C13H12BrN3S/c1-17-10(6-15)12(14)13(16-17)9-7-18-11-5-3-2-4-8(9)11/h2-5,7H,6,15H2,1H3
InChIKeyPIQSKRWWDYMWAA-UHFFFAOYSA-N
XLogP3.52
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 ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(1-benzothiophen-3-yl)-4-bromo-1-methylpyrazole-5-carboxylic acid
CID 116858448
2-(1-benzothiophen-3-yl)-5-bromo-6-methylpyrimidin-4-amine
CID 66303207
3-(2-bromophenyl)-1-benzothiophene
CID 134529579
4-(1-benzothiophen-3-yl)-5-ethyl-1,3-oxazol-2-amine
CID 116831962
2-(1-benzothiophen-3-yl)-1-methylpyrrole
CID 134861873
6-(1-benzothiophen-3-yl)-3-methyl-1,2,4-triazin-5-amine
CID 116823524
2-(1-benzothiophen-3-yl)-5-bromo-1,3-thiazol-4-amine
CID 116864381
2-[5-(1-benzothiophen-3-yl)-1,3-oxazol-2-yl]ethanamine
CID 65178974
4-(1-benzothiophen-3-yl)-2-bromo-6-methylpyrimidine
CID 116897334
4-(1-benzothiophen-3-yl)-1H-pyrazol-5-amine
CID 68946010
2-(1-benzothiophen-3-yl)-1-(2,5-dimethylpyrazol-3-yl)ethanamine
CID 105116784
[4-bromo-5-(1,2-dimethylbenzimidazol-5-yl)-2-methylpyrazol-3-yl]methanamine
CID 84609849

Frequently Asked Questions

What is the IUPAC name of [5-(1-benzothiophen-3-yl)-4-bromo-2-methylpyrazol-3-yl]methanamine?
The IUPAC name of [5-(1-benzothiophen-3-yl)-4-bromo-2-methylpyrazol-3-yl]methanamine (CID 84604894) is [5-(1-benzothiophen-3-yl)-4-bromo-2-methylpyrazol-3-yl]methanamine.
What is the SMILES notation for [5-(1-benzothiophen-3-yl)-4-bromo-2-methylpyrazol-3-yl]methanamine?
The canonical SMILES for [5-(1-benzothiophen-3-yl)-4-bromo-2-methylpyrazol-3-yl]methanamine is Cn1nc(-c2csc3ccccc23)c(Br)c1CN.
What is the InChIKey of [5-(1-benzothiophen-3-yl)-4-bromo-2-methylpyrazol-3-yl]methanamine?
The InChIKey is PIQSKRWWDYMWAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrN3S/c1-17-10(6-15)12(14)13(16-17)9-7-18-11-5-3-2-4-8(9)11/h2-5,7H,6,15H2,1H3.
What are the key properties of [5-(1-benzothiophen-3-yl)-4-bromo-2-methylpyrazol-3-yl]methanamine?
[5-(1-benzothiophen-3-yl)-4-bromo-2-methylpyrazol-3-yl]methanamine has a molecular weight of 322.23 g/mol, XLogP of 3.52, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(1-benzothiophen-3-yl)-4-bromo-2-methylpyrazol-3-yl]methanamine is sourced from PubChem (CID 84604894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).