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

C13H16BrN3 — CID 55024110

IUPACN-[[1-(4-bromophenyl)pyrazol-4-yl]methyl]propan-1-amine
SMILESCCCNCc1cnn(-c2ccc(Br)cc2)c1
InChIInChI=1S/C13H16BrN3/c1-2-7-15-8-11-9-16-17(10-11)13-5-3-12(14)4-6-13/h3-6,9-10,15H,2,7-8H2,1H3
InChIKeyXJECQUAUGNJMRK-UHFFFAOYSA-N
MW294.20 g/mol
LogP3.13
Rot. Bonds5

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

N-[[1-(4-bromophenyl)pyrazol-4-yl]methyl]propan-1-amine (PubChem CID 55024110) has the molecular formula C13H16BrN3 and a molecular weight of 294.20 g/mol. Its IUPAC name is N-[[1-(4-bromophenyl)pyrazol-4-yl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[1-(4-bromophenyl)pyrazol-4-yl]methyl]propan-1-amine
PubChem CID55024110
Molecular FormulaC13H16BrN3
Molecular Weight294.20 g/mol
Exact Mass293.05
IUPAC NameN-[[1-(4-bromophenyl)pyrazol-4-yl]methyl]propan-1-amine
SMILESCCCNCc1cnn(-c2ccc(Br)cc2)c1
InChIInChI=1S/C13H16BrN3/c1-2-7-15-8-11-9-16-17(10-11)13-5-3-12(14)4-6-13/h3-6,9-10,15H,2,7-8H2,1H3
InChIKeyXJECQUAUGNJMRK-UHFFFAOYSA-N
XLogP3.13
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.20
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-[[1-(4-bromophenyl)pyrazol-4-yl]methyl]propan-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[[1-(4-bromophenyl)pyrazol-4-yl]methyl]ethanamine
CID 60958392
1-(4-bromophenyl)-4-ethylpyrazole
CID 84804013
N-[[1-(3-chloro-4-methylphenyl)pyrazol-4-yl]methyl]propan-1-amine
CID 61270360
N-[[1-(4-bromophenyl)pyrazol-4-yl]methyl]-2-(2-fluorophenyl)ethanamine
CID 112839320
N-[[4-(4-bromopyrazol-1-yl)phenyl]methyl]ethanamine
CID 61036315
N-[[2-(4-bromophenyl)triazol-4-yl]methyl]propan-1-amine
CID 78987265
3-[1-(4-methylphenyl)pyrazol-4-yl]-N-propylpropan-1-amine
CID 62718617
N-[[6-(4-bromopyrazol-1-yl)-3-pyridinyl]methyl]propan-1-amine
CID 55059708
2-ethoxy-N-[(1-phenylpyrazol-4-yl)methyl]ethanamine
CID 43590778
N-[[4-(4-bromopyrazol-1-yl)phenyl]methyl]-2-methoxyethanamine
CID 55148000
2-butoxy-N-[(1-phenylpyrazol-4-yl)methyl]ethanamine
CID 61169682
N',N'-dimethyl-N-[(1-phenylpyrazol-4-yl)methyl]ethane-1,2-diamine
CID 16773449

Frequently Asked Questions

What is the IUPAC name of N-[[1-(4-bromophenyl)pyrazol-4-yl]methyl]propan-1-amine?
The IUPAC name of N-[[1-(4-bromophenyl)pyrazol-4-yl]methyl]propan-1-amine (CID 55024110) is N-[[1-(4-bromophenyl)pyrazol-4-yl]methyl]propan-1-amine.
What is the SMILES notation for N-[[1-(4-bromophenyl)pyrazol-4-yl]methyl]propan-1-amine?
The canonical SMILES for N-[[1-(4-bromophenyl)pyrazol-4-yl]methyl]propan-1-amine is CCCNCc1cnn(-c2ccc(Br)cc2)c1.
What is the InChIKey of N-[[1-(4-bromophenyl)pyrazol-4-yl]methyl]propan-1-amine?
The InChIKey is XJECQUAUGNJMRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrN3/c1-2-7-15-8-11-9-16-17(10-11)13-5-3-12(14)4-6-13/h3-6,9-10,15H,2,7-8H2,1H3.
What are the key properties of N-[[1-(4-bromophenyl)pyrazol-4-yl]methyl]propan-1-amine?
N-[[1-(4-bromophenyl)pyrazol-4-yl]methyl]propan-1-amine has a molecular weight of 294.20 g/mol, XLogP of 3.13, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(4-bromophenyl)pyrazol-4-yl]methyl]propan-1-amine is sourced from PubChem (CID 55024110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).