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

C14H18BrN3 — CID 79484462

IUPACN-[[3-(4-bromophenyl)-1-methylpyrazol-4-yl]methyl]propan-1-amine
SMILESCCCNCc1cn(C)nc1-c1ccc(Br)cc1
InChIInChI=1S/C14H18BrN3/c1-3-8-16-9-12-10-18(2)17-14(12)11-4-6-13(15)7-5-11/h4-7,10,16H,3,8-9H2,1-2H3
InChIKeyQNRFJBBMNFDOFR-UHFFFAOYSA-N
MW308.22 g/mol
LogP3.35
Rot. Bonds5

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

N-[[3-(4-bromophenyl)-1-methylpyrazol-4-yl]methyl]propan-1-amine (PubChem CID 79484462) has the molecular formula C14H18BrN3 and a molecular weight of 308.22 g/mol. Its IUPAC name is N-[[3-(4-bromophenyl)-1-methylpyrazol-4-yl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[3-(4-bromophenyl)-1-methylpyrazol-4-yl]methyl]propan-1-amine
PubChem CID79484462
Molecular FormulaC14H18BrN3
Molecular Weight308.22 g/mol
Exact Mass307.07
IUPAC NameN-[[3-(4-bromophenyl)-1-methylpyrazol-4-yl]methyl]propan-1-amine
SMILESCCCNCc1cn(C)nc1-c1ccc(Br)cc1
InChIInChI=1S/C14H18BrN3/c1-3-8-16-9-12-10-18(2)17-14(12)11-4-6-13(15)7-5-11/h4-7,10,16H,3,8-9H2,1-2H3
InChIKeyQNRFJBBMNFDOFR-UHFFFAOYSA-N
XLogP3.35
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.22
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-(4-bromophenyl)-1-methylpyrazol-4-yl]methyl]propan-1-amine?
The IUPAC name of N-[[3-(4-bromophenyl)-1-methylpyrazol-4-yl]methyl]propan-1-amine (CID 79484462) is N-[[3-(4-bromophenyl)-1-methylpyrazol-4-yl]methyl]propan-1-amine.
What is the SMILES notation for N-[[3-(4-bromophenyl)-1-methylpyrazol-4-yl]methyl]propan-1-amine?
The canonical SMILES for N-[[3-(4-bromophenyl)-1-methylpyrazol-4-yl]methyl]propan-1-amine is CCCNCc1cn(C)nc1-c1ccc(Br)cc1.
What is the InChIKey of N-[[3-(4-bromophenyl)-1-methylpyrazol-4-yl]methyl]propan-1-amine?
The InChIKey is QNRFJBBMNFDOFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrN3/c1-3-8-16-9-12-10-18(2)17-14(12)11-4-6-13(15)7-5-11/h4-7,10,16H,3,8-9H2,1-2H3.
What are the key properties of N-[[3-(4-bromophenyl)-1-methylpyrazol-4-yl]methyl]propan-1-amine?
N-[[3-(4-bromophenyl)-1-methylpyrazol-4-yl]methyl]propan-1-amine has a molecular weight of 308.22 g/mol, XLogP of 3.35, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(4-bromophenyl)-1-methylpyrazol-4-yl]methyl]propan-1-amine is sourced from PubChem (CID 79484462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).