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

C14H18BrN3 — CID 105424049

IUPAC3-[4-(2-bromophenyl)-1-methylpyrazol-3-yl]-N-methylpropan-1-amine
SMILESCNCCCc1nn(C)cc1-c1ccccc1Br
InChIInChI=1S/C14H18BrN3/c1-16-9-5-8-14-12(10-18(2)17-14)11-6-3-4-7-13(11)15/h3-4,6-7,10,16H,5,8-9H2,1-2H3
InChIKeyBMQCDAAATHBCSL-UHFFFAOYSA-N
MW308.22 g/mol
LogP3.00
Rot. Bonds5

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

3-[4-(2-bromophenyl)-1-methylpyrazol-3-yl]-N-methylpropan-1-amine (PubChem CID 105424049) has the molecular formula C14H18BrN3 and a molecular weight of 308.22 g/mol. Its IUPAC name is 3-[4-(2-bromophenyl)-1-methylpyrazol-3-yl]-N-methylpropan-1-amine.

Molecular Properties

Compound Name3-[4-(2-bromophenyl)-1-methylpyrazol-3-yl]-N-methylpropan-1-amine
PubChem CID105424049
Molecular FormulaC14H18BrN3
Molecular Weight308.22 g/mol
Exact Mass307.07
IUPAC Name3-[4-(2-bromophenyl)-1-methylpyrazol-3-yl]-N-methylpropan-1-amine
SMILESCNCCCc1nn(C)cc1-c1ccccc1Br
InChIInChI=1S/C14H18BrN3/c1-16-9-5-8-14-12(10-18(2)17-14)11-6-3-4-7-13(11)15/h3-4,6-7,10,16H,5,8-9H2,1-2H3
InChIKeyBMQCDAAATHBCSL-UHFFFAOYSA-N
XLogP3.00
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 ≤ 53.00
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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Related Compounds

3-[4-(2-chlorophenyl)-1-methylpyrazol-3-yl]-N-methylpropan-1-amine
CID 105423827
3-[4-(4-methoxyphenyl)-1-methylpyrazol-3-yl]-N-methylpropan-1-amine
CID 105423805
1-[4-(2-bromophenyl)-1-methylpyrazol-3-yl]propan-2-amine
CID 105424010
2-(2-bromophenyl)-N-methylethanamine
CID 11964124
2-[6-(2-bromophenyl)imidazo[1,2-b]pyridazin-2-yl]-N-methylethanamine
CID 116821637
3-[4-(3-bromophenyl)-1-methylpyrazol-3-yl]propan-1-amine
CID 105424003
2-[(4-bromo-1-methylpyrazol-3-yl)methoxy]-N-methylethanamine
CID 168982707
N-[[2-(1-methyl-3-propylpyrazol-4-yl)phenyl]methyl]propan-2-amine
CID 66010129
N-methyl-3-(1-methylpyrazol-3-yl)propan-1-amine
CID 82877898
3-(2-bromo-6-methylphenyl)-N-methylpropan-1-amine
CID 84737080
N-[[3-(2-bromophenyl)-1-methylpyrazol-4-yl]methyl]cyclopropanamine
CID 79485221
3-[3-(2-bromophenyl)triazol-4-yl]-N-methylpropan-1-amine
CID 117167152

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-bromophenyl)-1-methylpyrazol-3-yl]-N-methylpropan-1-amine?
The IUPAC name of 3-[4-(2-bromophenyl)-1-methylpyrazol-3-yl]-N-methylpropan-1-amine (CID 105424049) is 3-[4-(2-bromophenyl)-1-methylpyrazol-3-yl]-N-methylpropan-1-amine.
What is the SMILES notation for 3-[4-(2-bromophenyl)-1-methylpyrazol-3-yl]-N-methylpropan-1-amine?
The canonical SMILES for 3-[4-(2-bromophenyl)-1-methylpyrazol-3-yl]-N-methylpropan-1-amine is CNCCCc1nn(C)cc1-c1ccccc1Br.
What is the InChIKey of 3-[4-(2-bromophenyl)-1-methylpyrazol-3-yl]-N-methylpropan-1-amine?
The InChIKey is BMQCDAAATHBCSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrN3/c1-16-9-5-8-14-12(10-18(2)17-14)11-6-3-4-7-13(11)15/h3-4,6-7,10,16H,5,8-9H2,1-2H3.
What are the key properties of 3-[4-(2-bromophenyl)-1-methylpyrazol-3-yl]-N-methylpropan-1-amine?
3-[4-(2-bromophenyl)-1-methylpyrazol-3-yl]-N-methylpropan-1-amine has a molecular weight of 308.22 g/mol, XLogP of 3.00, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-bromophenyl)-1-methylpyrazol-3-yl]-N-methylpropan-1-amine is sourced from PubChem (CID 105424049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).