N-[[3-(4-bromothiophen-2-yl)-1-methylpyrazol-4-yl]methyl]-2-methylpropan-1-amine

C13H18BrN3S — CID 107355504

IUPACN-[[3-(4-bromothiophen-2-yl)-1-methylpyrazol-4-yl]methyl]-2-methylpropan-1-amine
SMILESCC(C)CNCc1cn(C)nc1-c1cc(Br)cs1
InChIInChI=1S/C13H18BrN3S/c1-9(2)5-15-6-10-7-17(3)16-13(10)12-4-11(14)8-18-12/h4,7-9,15H,5-6H2,1-3H3
InChIKeyZIIJPZLQQAKKEY-UHFFFAOYSA-N
MW328.28 g/mol
LogP3.66
Rot. Bonds5

About N-[[3-(4-bromothiophen-2-yl)-1-methylpyrazol-4-yl]methyl]-2-methylpropan-1-amine

N-[[3-(4-bromothiophen-2-yl)-1-methylpyrazol-4-yl]methyl]-2-methylpropan-1-amine (PubChem CID 107355504) has the molecular formula C13H18BrN3S and a molecular weight of 328.28 g/mol. Its IUPAC name is N-[[3-(4-bromothiophen-2-yl)-1-methylpyrazol-4-yl]methyl]-2-methylpropan-1-amine.

Molecular Properties

Compound NameN-[[3-(4-bromothiophen-2-yl)-1-methylpyrazol-4-yl]methyl]-2-methylpropan-1-amine
PubChem CID107355504
Molecular FormulaC13H18BrN3S
Molecular Weight328.28 g/mol
Exact Mass327.04
IUPAC NameN-[[3-(4-bromothiophen-2-yl)-1-methylpyrazol-4-yl]methyl]-2-methylpropan-1-amine
SMILESCC(C)CNCc1cn(C)nc1-c1cc(Br)cs1
InChIInChI=1S/C13H18BrN3S/c1-9(2)5-15-6-10-7-17(3)16-13(10)12-4-11(14)8-18-12/h4,7-9,15H,5-6H2,1-3H3
InChIKeyZIIJPZLQQAKKEY-UHFFFAOYSA-N
XLogP3.66
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.28
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[3-(5-chlorothiophen-2-yl)-1-methylpyrazol-4-yl]methyl]-2-methylpropan-1-amine
CID 79492694
2-methyl-N-[[1-methyl-3-(1,3-thiazol-2-yl)pyrazol-4-yl]methyl]propan-1-amine
CID 79493289
N-[[3-(3-chlorophenyl)-1-methylpyrazol-4-yl]methyl]-2-methylpropan-1-amine
CID 79492888
N-[[3-(2-chloro-4-fluorophenyl)-1-methylpyrazol-4-yl]methyl]-2-methylpropan-1-amine
CID 79493394
N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-N'-(2-methylpropyl)propane-1,3-diamine
CID 102810436
1-[(4-bromothiophen-2-yl)methylamino]propan-2-ol
CID 43392242
N-[[3-(5-chlorothiophen-3-yl)-1-methylpyrazol-4-yl]methyl]propan-2-amine
CID 114083068
N-[[3-(4-bromophenyl)-1-methylpyrazol-4-yl]methyl]propan-1-amine
CID 79484462
2-[(4-bromothiophen-2-yl)methylidene]-3-methyl-N-(2-methylpropyl)butan-1-amine
CID 79339297
N-[[3-(3-bromothiophen-2-yl)-1-methylpyrazol-4-yl]methyl]propan-1-amine
CID 79485373
(2R)-1-[[3-(1-benzofuran-2-yl)-1-methylpyrazol-4-yl]methylamino]propan-2-ol
CID 94801143
N-[[4-chloro-2-(4-chloropyrazol-1-yl)phenyl]methyl]-2-methylpropan-1-amine
CID 114854309

Frequently Asked Questions

What is the IUPAC name of N-[[3-(4-bromothiophen-2-yl)-1-methylpyrazol-4-yl]methyl]-2-methylpropan-1-amine?
The IUPAC name of N-[[3-(4-bromothiophen-2-yl)-1-methylpyrazol-4-yl]methyl]-2-methylpropan-1-amine (CID 107355504) is N-[[3-(4-bromothiophen-2-yl)-1-methylpyrazol-4-yl]methyl]-2-methylpropan-1-amine.
What is the SMILES notation for N-[[3-(4-bromothiophen-2-yl)-1-methylpyrazol-4-yl]methyl]-2-methylpropan-1-amine?
The canonical SMILES for N-[[3-(4-bromothiophen-2-yl)-1-methylpyrazol-4-yl]methyl]-2-methylpropan-1-amine is CC(C)CNCc1cn(C)nc1-c1cc(Br)cs1.
What is the InChIKey of N-[[3-(4-bromothiophen-2-yl)-1-methylpyrazol-4-yl]methyl]-2-methylpropan-1-amine?
The InChIKey is ZIIJPZLQQAKKEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrN3S/c1-9(2)5-15-6-10-7-17(3)16-13(10)12-4-11(14)8-18-12/h4,7-9,15H,5-6H2,1-3H3.
What are the key properties of N-[[3-(4-bromothiophen-2-yl)-1-methylpyrazol-4-yl]methyl]-2-methylpropan-1-amine?
N-[[3-(4-bromothiophen-2-yl)-1-methylpyrazol-4-yl]methyl]-2-methylpropan-1-amine has a molecular weight of 328.28 g/mol, XLogP of 3.66, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(4-bromothiophen-2-yl)-1-methylpyrazol-4-yl]methyl]-2-methylpropan-1-amine is sourced from PubChem (CID 107355504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).