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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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).