N-(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-1-methylpyrazol-4-amine

C12H14BrN3S — CID 82686391

IUPACN-(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-1-methylpyrazol-4-amine
SMILESCn1cc(NC2CCCc3sc(Br)cc32)cn1
InChIInChI=1S/C12H14BrN3S/c1-16-7-8(6-14-16)15-10-3-2-4-11-9(10)5-12(13)17-11/h5-7,10,15H,2-4H2,1H3
InChIKeyWPUNLGNFUAPHIZ-UHFFFAOYSA-N
MW312.24 g/mol
LogP3.73
Rot. Bonds2

About N-(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-1-methylpyrazol-4-amine

N-(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-1-methylpyrazol-4-amine (PubChem CID 82686391) has the molecular formula C12H14BrN3S and a molecular weight of 312.24 g/mol. Its IUPAC name is N-(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-1-methylpyrazol-4-amine.

Molecular Properties

Compound NameN-(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-1-methylpyrazol-4-amine
PubChem CID82686391
Molecular FormulaC12H14BrN3S
Molecular Weight312.24 g/mol
Exact Mass311.01
IUPAC NameN-(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-1-methylpyrazol-4-amine
SMILESCn1cc(NC2CCCc3sc(Br)cc32)cn1
InChIInChI=1S/C12H14BrN3S/c1-16-7-8(6-14-16)15-10-3-2-4-11-9(10)5-12(13)17-11/h5-7,10,15H,2-4H2,1H3
InChIKeyWPUNLGNFUAPHIZ-UHFFFAOYSA-N
XLogP3.73
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.24
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-1-methylpyrazol-4-amine?
The IUPAC name of N-(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-1-methylpyrazol-4-amine (CID 82686391) is N-(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-1-methylpyrazol-4-amine.
What is the SMILES notation for N-(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-1-methylpyrazol-4-amine?
The canonical SMILES for N-(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-1-methylpyrazol-4-amine is Cn1cc(NC2CCCc3sc(Br)cc32)cn1.
What is the InChIKey of N-(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-1-methylpyrazol-4-amine?
The InChIKey is WPUNLGNFUAPHIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrN3S/c1-16-7-8(6-14-16)15-10-3-2-4-11-9(10)5-12(13)17-11/h5-7,10,15H,2-4H2,1H3.
What are the key properties of N-(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-1-methylpyrazol-4-amine?
N-(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-1-methylpyrazol-4-amine has a molecular weight of 312.24 g/mol, XLogP of 3.73, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-1-methylpyrazol-4-amine is sourced from PubChem (CID 82686391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).