N-[[1-(4-bromo-2,3-dichlorophenyl)pyrazol-3-yl]methyl]-2-methoxyethanamine

C13H14BrCl2N3O — CID 107794586

IUPACN-[[1-(4-bromo-2,3-dichlorophenyl)pyrazol-3-yl]methyl]-2-methoxyethanamine
SMILESCOCCNCc1ccn(-c2ccc(Br)c(Cl)c2Cl)n1
InChIInChI=1S/C13H14BrCl2N3O/c1-20-7-5-17-8-9-4-6-19(18-9)11-3-2-10(14)12(15)13(11)16/h2-4,6,17H,5,7-8H2,1H3
InChIKeyTZGXQQXIGHIGCF-UHFFFAOYSA-N
MW379.09 g/mol
LogP3.68
Rot. Bonds6

About N-[[1-(4-bromo-2,3-dichlorophenyl)pyrazol-3-yl]methyl]-2-methoxyethanamine

N-[[1-(4-bromo-2,3-dichlorophenyl)pyrazol-3-yl]methyl]-2-methoxyethanamine (PubChem CID 107794586) has the molecular formula C13H14BrCl2N3O and a molecular weight of 379.09 g/mol. Its IUPAC name is N-[[1-(4-bromo-2,3-dichlorophenyl)pyrazol-3-yl]methyl]-2-methoxyethanamine.

Molecular Properties

Compound NameN-[[1-(4-bromo-2,3-dichlorophenyl)pyrazol-3-yl]methyl]-2-methoxyethanamine
PubChem CID107794586
Molecular FormulaC13H14BrCl2N3O
Molecular Weight379.09 g/mol
Exact Mass376.97
IUPAC NameN-[[1-(4-bromo-2,3-dichlorophenyl)pyrazol-3-yl]methyl]-2-methoxyethanamine
SMILESCOCCNCc1ccn(-c2ccc(Br)c(Cl)c2Cl)n1
InChIInChI=1S/C13H14BrCl2N3O/c1-20-7-5-17-8-9-4-6-19(18-9)11-3-2-10(14)12(15)13(11)16/h2-4,6,17H,5,7-8H2,1H3
InChIKeyTZGXQQXIGHIGCF-UHFFFAOYSA-N
XLogP3.68
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.09
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

N-[[1-(2-bromo-5-fluorophenyl)pyrazol-3-yl]methyl]-2-methoxyethanamine
CID 107627583
N-[[1-(4-bromo-3-methoxyphenyl)pyrazol-3-yl]methyl]-2-methoxyethanamine
CID 107623497
N-[[1-(4-fluoro-2-iodophenyl)pyrazol-3-yl]methyl]-2-methoxyethanamine
CID 79771719
N-[[1-(3-chloro-5-fluorophenyl)pyrazol-3-yl]methyl]-2-methoxyethanamine
CID 107370965
N-[[1-(2-bromo-4-chlorophenyl)triazol-4-yl]methyl]-2-methoxyethanamine
CID 81271915
N-[[1-(4-bromo-3-methoxyphenyl)pyrazol-3-yl]methyl]propan-1-amine
CID 107623495
N-[[1-[(2,3-dichlorophenyl)methyl]pyrazol-3-yl]methyl]-2-methoxyethanamine
CID 107310255
1-[1-(4-bromo-2,3-dichlorophenyl)tetrazol-5-yl]-N-(2-methoxyethyl)ethanamine
CID 107794145
N-[[1-(2-bromo-4-methylphenyl)triazol-4-yl]methyl]-2-methoxyethanamine
CID 66204860
N-[(2-bromo-5-chlorophenyl)methyl]-2-methoxyethanamine
CID 66161623
N-[(4-bromo-3-chlorophenyl)methyl]-2-methoxyethanamine
CID 81294847
2-methoxy-N-[[1-[2-(trifluoromethylsulfanyl)ethyl]pyrazol-3-yl]methyl]ethanamine
CID 116627160

Frequently Asked Questions

What is the IUPAC name of N-[[1-(4-bromo-2,3-dichlorophenyl)pyrazol-3-yl]methyl]-2-methoxyethanamine?
The IUPAC name of N-[[1-(4-bromo-2,3-dichlorophenyl)pyrazol-3-yl]methyl]-2-methoxyethanamine (CID 107794586) is N-[[1-(4-bromo-2,3-dichlorophenyl)pyrazol-3-yl]methyl]-2-methoxyethanamine.
What is the SMILES notation for N-[[1-(4-bromo-2,3-dichlorophenyl)pyrazol-3-yl]methyl]-2-methoxyethanamine?
The canonical SMILES for N-[[1-(4-bromo-2,3-dichlorophenyl)pyrazol-3-yl]methyl]-2-methoxyethanamine is COCCNCc1ccn(-c2ccc(Br)c(Cl)c2Cl)n1.
What is the InChIKey of N-[[1-(4-bromo-2,3-dichlorophenyl)pyrazol-3-yl]methyl]-2-methoxyethanamine?
The InChIKey is TZGXQQXIGHIGCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrCl2N3O/c1-20-7-5-17-8-9-4-6-19(18-9)11-3-2-10(14)12(15)13(11)16/h2-4,6,17H,5,7-8H2,1H3.
What are the key properties of N-[[1-(4-bromo-2,3-dichlorophenyl)pyrazol-3-yl]methyl]-2-methoxyethanamine?
N-[[1-(4-bromo-2,3-dichlorophenyl)pyrazol-3-yl]methyl]-2-methoxyethanamine has a molecular weight of 379.09 g/mol, XLogP of 3.68, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(4-bromo-2,3-dichlorophenyl)pyrazol-3-yl]methyl]-2-methoxyethanamine is sourced from PubChem (CID 107794586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).