1-(1-benzothiophen-3-yl)-1-(4-bromo-1-propylpyrazol-5-yl)-N-methylmethanamine

C16H18BrN3S — CID 105041383

IUPAC1-(1-benzothiophen-3-yl)-1-(4-bromo-1-propylpyrazol-5-yl)-N-methylmethanamine
SMILESCCCn1ncc(Br)c1C(NC)c1csc2ccccc12
InChIInChI=1S/C16H18BrN3S/c1-3-8-20-16(13(17)9-19-20)15(18-2)12-10-21-14-7-5-4-6-11(12)14/h4-7,9-10,15,18H,3,8H2,1-2H3
InChIKeyUINKNIIUVNXALS-UHFFFAOYSA-N
MW364.31 g/mol
LogP4.58
Rot. Bonds5

About 1-(1-benzothiophen-3-yl)-1-(4-bromo-1-propylpyrazol-5-yl)-N-methylmethanamine

1-(1-benzothiophen-3-yl)-1-(4-bromo-1-propylpyrazol-5-yl)-N-methylmethanamine (PubChem CID 105041383) has the molecular formula C16H18BrN3S and a molecular weight of 364.31 g/mol. Its IUPAC name is 1-(1-benzothiophen-3-yl)-1-(4-bromo-1-propylpyrazol-5-yl)-N-methylmethanamine.

Molecular Properties

Compound Name1-(1-benzothiophen-3-yl)-1-(4-bromo-1-propylpyrazol-5-yl)-N-methylmethanamine
PubChem CID105041383
Molecular FormulaC16H18BrN3S
Molecular Weight364.31 g/mol
Exact Mass363.04
IUPAC Name1-(1-benzothiophen-3-yl)-1-(4-bromo-1-propylpyrazol-5-yl)-N-methylmethanamine
SMILESCCCn1ncc(Br)c1C(NC)c1csc2ccccc12
InChIInChI=1S/C16H18BrN3S/c1-3-8-20-16(13(17)9-19-20)15(18-2)12-10-21-14-7-5-4-6-11(12)14/h4-7,9-10,15,18H,3,8H2,1-2H3
InChIKeyUINKNIIUVNXALS-UHFFFAOYSA-N
XLogP4.58
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.31
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(1-benzothiophen-3-yl)-1-(4-chloro-1-propylpyrazol-5-yl)-N-methylmethanamine
CID 105042658
[1-benzothiophen-3-yl-(4-bromo-1-ethylpyrazol-5-yl)methyl]hydrazine
CID 105336177
[1-benzothiophen-3-yl-(4-chloro-1-propylpyrazol-5-yl)methyl]hydrazine
CID 105337177
1-(1-benzothiophen-3-yl)-1-(4-chloro-1-methylpyrazol-5-yl)-N-methylmethanamine
CID 105046623
1-(4-bromo-1-propylpyrazol-5-yl)-1-(1,5-dimethylpyrazol-4-yl)-N-methylmethanamine
CID 105183464
1-(5-bromo-2-methylphenyl)-1-(4-bromo-1-propylpyrazol-5-yl)-N-methylmethanamine
CID 105041545
[1-benzothiophen-3-yl-(2-propylpyrazol-3-yl)methyl]hydrazine
CID 105307010
1-(4-bromo-1-propylpyrazol-5-yl)-1-(5-ethylthiophen-2-yl)-N-methylmethanamine
CID 105041323
1-(4-bromo-1-propylpyrazol-5-yl)-1-(2-chloro-6-fluorophenyl)-N-methylmethanamine
CID 105041511
1-(4-bromo-1-propylpyrazol-5-yl)-1-(3,5-dibromophenyl)-N-methylmethanamine
CID 107977501
1-(4-bromo-1-propylpyrazol-5-yl)-N-methyl-1-(2,4,6-trifluorophenyl)methanamine
CID 105041368
1-(1-benzothiophen-3-yl)-N-methyl-1-(3-methyltriazol-4-yl)methanamine
CID 105043669

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzothiophen-3-yl)-1-(4-bromo-1-propylpyrazol-5-yl)-N-methylmethanamine?
The IUPAC name of 1-(1-benzothiophen-3-yl)-1-(4-bromo-1-propylpyrazol-5-yl)-N-methylmethanamine (CID 105041383) is 1-(1-benzothiophen-3-yl)-1-(4-bromo-1-propylpyrazol-5-yl)-N-methylmethanamine.
What is the SMILES notation for 1-(1-benzothiophen-3-yl)-1-(4-bromo-1-propylpyrazol-5-yl)-N-methylmethanamine?
The canonical SMILES for 1-(1-benzothiophen-3-yl)-1-(4-bromo-1-propylpyrazol-5-yl)-N-methylmethanamine is CCCn1ncc(Br)c1C(NC)c1csc2ccccc12.
What is the InChIKey of 1-(1-benzothiophen-3-yl)-1-(4-bromo-1-propylpyrazol-5-yl)-N-methylmethanamine?
The InChIKey is UINKNIIUVNXALS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrN3S/c1-3-8-20-16(13(17)9-19-20)15(18-2)12-10-21-14-7-5-4-6-11(12)14/h4-7,9-10,15,18H,3,8H2,1-2H3.
What are the key properties of 1-(1-benzothiophen-3-yl)-1-(4-bromo-1-propylpyrazol-5-yl)-N-methylmethanamine?
1-(1-benzothiophen-3-yl)-1-(4-bromo-1-propylpyrazol-5-yl)-N-methylmethanamine has a molecular weight of 364.31 g/mol, XLogP of 4.58, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzothiophen-3-yl)-1-(4-bromo-1-propylpyrazol-5-yl)-N-methylmethanamine is sourced from PubChem (CID 105041383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).