N-[[2-bromo-4-(4-iodopyrazol-1-yl)phenyl]methyl]propan-1-amine

C13H15BrIN3 — CID 114060902

IUPACN-[[2-bromo-4-(4-iodopyrazol-1-yl)phenyl]methyl]propan-1-amine
SMILESCCCNCc1ccc(-n2cc(I)cn2)cc1Br
InChIInChI=1S/C13H15BrIN3/c1-2-5-16-7-10-3-4-12(6-13(10)14)18-9-11(15)8-17-18/h3-4,6,8-9,16H,2,5,7H2,1H3
InChIKeyACTVUNVPCVITAV-UHFFFAOYSA-N
MW420.09 g/mol
LogP3.74
Rot. Bonds5

About N-[[2-bromo-4-(4-iodopyrazol-1-yl)phenyl]methyl]propan-1-amine

N-[[2-bromo-4-(4-iodopyrazol-1-yl)phenyl]methyl]propan-1-amine (PubChem CID 114060902) has the molecular formula C13H15BrIN3 and a molecular weight of 420.09 g/mol. Its IUPAC name is N-[[2-bromo-4-(4-iodopyrazol-1-yl)phenyl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[2-bromo-4-(4-iodopyrazol-1-yl)phenyl]methyl]propan-1-amine
PubChem CID114060902
Molecular FormulaC13H15BrIN3
Molecular Weight420.09 g/mol
Exact Mass418.95
IUPAC NameN-[[2-bromo-4-(4-iodopyrazol-1-yl)phenyl]methyl]propan-1-amine
SMILESCCCNCc1ccc(-n2cc(I)cn2)cc1Br
InChIInChI=1S/C13H15BrIN3/c1-2-5-16-7-10-3-4-12(6-13(10)14)18-9-11(15)8-17-18/h3-4,6,8-9,16H,2,5,7H2,1H3
InChIKeyACTVUNVPCVITAV-UHFFFAOYSA-N
XLogP3.74
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.09
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[[1-(4-bromophenyl)pyrazol-4-yl]methyl]propan-1-amine
CID 55024110
N-[[1-(3-chloro-4-methylphenyl)pyrazol-4-yl]methyl]propan-1-amine
CID 61270360
N-[[1-[(2-bromo-4-fluorophenyl)methyl]pyrazol-4-yl]methyl]propan-1-amine
CID 62729753
N-[[3-(4-iodopyrazol-1-yl)phenyl]methyl]-3-methoxypropan-1-amine
CID 165475686
N-[[2-(4-bromopyrazol-1-yl)-5-fluorophenyl]methyl]propan-1-amine
CID 54909608
1-[5-bromo-2-(bromomethyl)phenyl]-4-iodopyrazole
CID 107086197
N-[(2-bromo-4-nitrophenyl)methyl]propan-1-amine
CID 60790578
N-[[2-bromo-4-(1,2,4-triazol-1-yl)phenyl]methyl]propan-2-amine
CID 114060882
3-[1-(3-bromophenyl)pyrazol-4-yl]-N-propylpropan-1-amine
CID 62719469
1-[4-(4-bromopyrazol-1-yl)-2-methylphenyl]-N-methylmethanamine
CID 62129311
N-[[4-bromo-2-(1-methylpyrazol-4-yl)oxyphenyl]methyl]propan-1-amine
CID 116793140
N-[[2-bromo-4-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]ethanamine
CID 114060887

Frequently Asked Questions

What is the IUPAC name of N-[[2-bromo-4-(4-iodopyrazol-1-yl)phenyl]methyl]propan-1-amine?
The IUPAC name of N-[[2-bromo-4-(4-iodopyrazol-1-yl)phenyl]methyl]propan-1-amine (CID 114060902) is N-[[2-bromo-4-(4-iodopyrazol-1-yl)phenyl]methyl]propan-1-amine.
What is the SMILES notation for N-[[2-bromo-4-(4-iodopyrazol-1-yl)phenyl]methyl]propan-1-amine?
The canonical SMILES for N-[[2-bromo-4-(4-iodopyrazol-1-yl)phenyl]methyl]propan-1-amine is CCCNCc1ccc(-n2cc(I)cn2)cc1Br.
What is the InChIKey of N-[[2-bromo-4-(4-iodopyrazol-1-yl)phenyl]methyl]propan-1-amine?
The InChIKey is ACTVUNVPCVITAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrIN3/c1-2-5-16-7-10-3-4-12(6-13(10)14)18-9-11(15)8-17-18/h3-4,6,8-9,16H,2,5,7H2,1H3.
What are the key properties of N-[[2-bromo-4-(4-iodopyrazol-1-yl)phenyl]methyl]propan-1-amine?
N-[[2-bromo-4-(4-iodopyrazol-1-yl)phenyl]methyl]propan-1-amine has a molecular weight of 420.09 g/mol, XLogP of 3.74, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-bromo-4-(4-iodopyrazol-1-yl)phenyl]methyl]propan-1-amine is sourced from PubChem (CID 114060902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).