N-[1-benzothiophen-2-yl-(4-bromo-1-methylpyrazol-5-yl)methyl]ethanamine

C15H16BrN3S — CID 105054206

IUPACN-[1-benzothiophen-2-yl-(4-bromo-1-methylpyrazol-5-yl)methyl]ethanamine
SMILESCCNC(c1cc2ccccc2s1)c1c(Br)cnn1C
InChIInChI=1S/C15H16BrN3S/c1-3-17-14(15-11(16)9-18-19(15)2)13-8-10-6-4-5-7-12(10)20-13/h4-9,14,17H,3H2,1-2H3
InChIKeyPEVKZMCPDMRREF-UHFFFAOYSA-N
MW350.29 g/mol
LogP4.10
Rot. Bonds4

About N-[1-benzothiophen-2-yl-(4-bromo-1-methylpyrazol-5-yl)methyl]ethanamine

N-[1-benzothiophen-2-yl-(4-bromo-1-methylpyrazol-5-yl)methyl]ethanamine (PubChem CID 105054206) has the molecular formula C15H16BrN3S and a molecular weight of 350.29 g/mol. Its IUPAC name is N-[1-benzothiophen-2-yl-(4-bromo-1-methylpyrazol-5-yl)methyl]ethanamine.

Molecular Properties

Compound NameN-[1-benzothiophen-2-yl-(4-bromo-1-methylpyrazol-5-yl)methyl]ethanamine
PubChem CID105054206
Molecular FormulaC15H16BrN3S
Molecular Weight350.29 g/mol
Exact Mass349.02
IUPAC NameN-[1-benzothiophen-2-yl-(4-bromo-1-methylpyrazol-5-yl)methyl]ethanamine
SMILESCCNC(c1cc2ccccc2s1)c1c(Br)cnn1C
InChIInChI=1S/C15H16BrN3S/c1-3-17-14(15-11(16)9-18-19(15)2)13-8-10-6-4-5-7-12(10)20-13/h4-9,14,17H,3H2,1-2H3
InChIKeyPEVKZMCPDMRREF-UHFFFAOYSA-N
XLogP4.10
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.29
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-benzothiophen-2-yl-(4-bromo-1-methylpyrazol-5-yl)methanamine
CID 105054135
N-[1-benzothiophen-2-yl-(5-bromo-4-chlorothiophen-2-yl)methyl]ethanamine
CID 80531171
N-[1-benzothiophen-2-yl-(3-bromo-4-fluorophenyl)methyl]ethanamine
CID 79722957
N-[(4-bromo-1-methylpyrazol-5-yl)-(6-methyl-2-pyridinyl)methyl]ethanamine
CID 114651558
N-[(4-bromo-3-methylphenyl)-(4-bromo-1-methylpyrazol-5-yl)methyl]ethanamine
CID 105054020
N-[(4-bromo-1-methylpyrazol-5-yl)-thiophen-3-ylmethyl]ethanamine
CID 114647272
N-[(5-bromo-2-methylphenyl)-(4-bromo-1-methylpyrazol-5-yl)methyl]ethanamine
CID 105054003
N-[(4-bromo-1-methylpyrazol-5-yl)-(2,4,6-trifluorophenyl)methyl]ethanamine
CID 105054034
1-benzothiophen-2-yl-(4-methoxy-1-methylpyrazol-5-yl)methanamine
CID 105047086
[(4-bromo-1-methylpyrazol-5-yl)-thieno[3,2-b]thiophen-5-ylmethyl]hydrazine
CID 105342289
N-[(4-bromo-1-methylpyrazol-5-yl)-(5-methyl-1-benzofuran-2-yl)methyl]ethanamine
CID 105189738
N-[(4-bromo-1-methylpyrazol-5-yl)-(3-ethoxyphenyl)methyl]ethanamine
CID 114646181

Frequently Asked Questions

What is the IUPAC name of N-[1-benzothiophen-2-yl-(4-bromo-1-methylpyrazol-5-yl)methyl]ethanamine?
The IUPAC name of N-[1-benzothiophen-2-yl-(4-bromo-1-methylpyrazol-5-yl)methyl]ethanamine (CID 105054206) is N-[1-benzothiophen-2-yl-(4-bromo-1-methylpyrazol-5-yl)methyl]ethanamine.
What is the SMILES notation for N-[1-benzothiophen-2-yl-(4-bromo-1-methylpyrazol-5-yl)methyl]ethanamine?
The canonical SMILES for N-[1-benzothiophen-2-yl-(4-bromo-1-methylpyrazol-5-yl)methyl]ethanamine is CCNC(c1cc2ccccc2s1)c1c(Br)cnn1C.
What is the InChIKey of N-[1-benzothiophen-2-yl-(4-bromo-1-methylpyrazol-5-yl)methyl]ethanamine?
The InChIKey is PEVKZMCPDMRREF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrN3S/c1-3-17-14(15-11(16)9-18-19(15)2)13-8-10-6-4-5-7-12(10)20-13/h4-9,14,17H,3H2,1-2H3.
What are the key properties of N-[1-benzothiophen-2-yl-(4-bromo-1-methylpyrazol-5-yl)methyl]ethanamine?
N-[1-benzothiophen-2-yl-(4-bromo-1-methylpyrazol-5-yl)methyl]ethanamine has a molecular weight of 350.29 g/mol, XLogP of 4.10, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-benzothiophen-2-yl-(4-bromo-1-methylpyrazol-5-yl)methyl]ethanamine is sourced from PubChem (CID 105054206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).