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

C12H16BrN3S — CID 79485373

IUPACN-[[3-(3-bromothiophen-2-yl)-1-methylpyrazol-4-yl]methyl]propan-1-amine
SMILESCCCNCc1cn(C)nc1-c1sccc1Br
InChIInChI=1S/C12H16BrN3S/c1-3-5-14-7-9-8-16(2)15-11(9)12-10(13)4-6-17-12/h4,6,8,14H,3,5,7H2,1-2H3
InChIKeyIAMODSPMFLQEFW-UHFFFAOYSA-N
MW314.25 g/mol
LogP3.41
Rot. Bonds5

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

N-[[3-(3-bromothiophen-2-yl)-1-methylpyrazol-4-yl]methyl]propan-1-amine (PubChem CID 79485373) has the molecular formula C12H16BrN3S and a molecular weight of 314.25 g/mol. Its IUPAC name is N-[[3-(3-bromothiophen-2-yl)-1-methylpyrazol-4-yl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[3-(3-bromothiophen-2-yl)-1-methylpyrazol-4-yl]methyl]propan-1-amine
PubChem CID79485373
Molecular FormulaC12H16BrN3S
Molecular Weight314.25 g/mol
Exact Mass313.02
IUPAC NameN-[[3-(3-bromothiophen-2-yl)-1-methylpyrazol-4-yl]methyl]propan-1-amine
SMILESCCCNCc1cn(C)nc1-c1sccc1Br
InChIInChI=1S/C12H16BrN3S/c1-3-5-14-7-9-8-16(2)15-11(9)12-10(13)4-6-17-12/h4,6,8,14H,3,5,7H2,1-2H3
InChIKeyIAMODSPMFLQEFW-UHFFFAOYSA-N
XLogP3.41
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.25
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[[3-(4-bromophenyl)-1-methylpyrazol-4-yl]methyl]propan-1-amine
CID 79484462
N-[(1-methyl-3-pyridin-4-ylpyrazol-4-yl)methyl]propan-1-amine
CID 78971667
N-[[3-(4-chlorophenyl)-1-methylpyrazol-4-yl]methyl]propan-1-amine
CID 79485212
N-[[2-(3-bromothiophen-2-yl)-4-fluorophenyl]methyl]propan-1-amine
CID 114060312
N-[[3-(5-fluoro-2-pyridinyl)-1-methylpyrazol-4-yl]methyl]propan-1-amine
CID 83128228
N-[[1-methyl-3-(3-methylthiophen-2-yl)pyrazol-4-yl]methyl]cyclopropanamine
CID 79485222
N-[[3-(2-methoxy-5-methylphenyl)-1-methylpyrazol-4-yl]methyl]propan-1-amine
CID 79484379
N-[[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazol-4-yl]methyl]propan-1-amine
CID 34748017
N-[[2-chloro-4-(3-chlorothiophen-2-yl)phenyl]methyl]propan-1-amine
CID 107360597
3-bromo-N-[(1,3-dimethylpyrazol-4-yl)methyl]thiophene-2-carboxamide
CID 112669931
2-methoxy-N-[(1-methyl-3-thieno[3,2-b]pyridin-6-ylpyrazol-4-yl)methyl]ethanamine
CID 79491759
N-[[3-(4-bromothiophen-2-yl)-1-methylpyrazol-4-yl]methyl]-2-methylpropan-1-amine
CID 107355504

Frequently Asked Questions

What is the IUPAC name of N-[[3-(3-bromothiophen-2-yl)-1-methylpyrazol-4-yl]methyl]propan-1-amine?
The IUPAC name of N-[[3-(3-bromothiophen-2-yl)-1-methylpyrazol-4-yl]methyl]propan-1-amine (CID 79485373) is N-[[3-(3-bromothiophen-2-yl)-1-methylpyrazol-4-yl]methyl]propan-1-amine.
What is the SMILES notation for N-[[3-(3-bromothiophen-2-yl)-1-methylpyrazol-4-yl]methyl]propan-1-amine?
The canonical SMILES for N-[[3-(3-bromothiophen-2-yl)-1-methylpyrazol-4-yl]methyl]propan-1-amine is CCCNCc1cn(C)nc1-c1sccc1Br.
What is the InChIKey of N-[[3-(3-bromothiophen-2-yl)-1-methylpyrazol-4-yl]methyl]propan-1-amine?
The InChIKey is IAMODSPMFLQEFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrN3S/c1-3-5-14-7-9-8-16(2)15-11(9)12-10(13)4-6-17-12/h4,6,8,14H,3,5,7H2,1-2H3.
What are the key properties of N-[[3-(3-bromothiophen-2-yl)-1-methylpyrazol-4-yl]methyl]propan-1-amine?
N-[[3-(3-bromothiophen-2-yl)-1-methylpyrazol-4-yl]methyl]propan-1-amine has a molecular weight of 314.25 g/mol, XLogP of 3.41, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(3-bromothiophen-2-yl)-1-methylpyrazol-4-yl]methyl]propan-1-amine is sourced from PubChem (CID 79485373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).