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

C14H18BrN3O2 — CID 107623497

IUPACN-[[1-(4-bromo-3-methoxyphenyl)pyrazol-3-yl]methyl]-2-methoxyethanamine
SMILESCOCCNCc1ccn(-c2ccc(Br)c(OC)c2)n1
InChIInChI=1S/C14H18BrN3O2/c1-19-8-6-16-10-11-5-7-18(17-11)12-3-4-13(15)14(9-12)20-2/h3-5,7,9,16H,6,8,10H2,1-2H3
InChIKeyZZHNFTGQZRPXPI-UHFFFAOYSA-N
MW340.22 g/mol
LogP2.38
Rot. Bonds7

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

N-[[1-(4-bromo-3-methoxyphenyl)pyrazol-3-yl]methyl]-2-methoxyethanamine (PubChem CID 107623497) has the molecular formula C14H18BrN3O2 and a molecular weight of 340.22 g/mol. Its IUPAC name is N-[[1-(4-bromo-3-methoxyphenyl)pyrazol-3-yl]methyl]-2-methoxyethanamine.

Molecular Properties

Compound NameN-[[1-(4-bromo-3-methoxyphenyl)pyrazol-3-yl]methyl]-2-methoxyethanamine
PubChem CID107623497
Molecular FormulaC14H18BrN3O2
Molecular Weight340.22 g/mol
Exact Mass339.06
IUPAC NameN-[[1-(4-bromo-3-methoxyphenyl)pyrazol-3-yl]methyl]-2-methoxyethanamine
SMILESCOCCNCc1ccn(-c2ccc(Br)c(OC)c2)n1
InChIInChI=1S/C14H18BrN3O2/c1-19-8-6-16-10-11-5-7-18(17-11)12-3-4-13(15)14(9-12)20-2/h3-5,7,9,16H,6,8,10H2,1-2H3
InChIKeyZZHNFTGQZRPXPI-UHFFFAOYSA-N
XLogP2.38
TPSA48.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.22
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[[1-(4-bromo-3-methoxyphenyl)pyrazol-3-yl]methyl]propan-1-amine
CID 107623495
N-[[1-(2-bromo-5-fluorophenyl)pyrazol-3-yl]methyl]-2-methoxyethanamine
CID 107627583
N-[[1-(4-bromo-2,3-dichlorophenyl)pyrazol-3-yl]methyl]-2-methoxyethanamine
CID 107794586
N-[[1-(3-chloro-5-fluorophenyl)pyrazol-3-yl]methyl]-2-methoxyethanamine
CID 107370965
N-[[1-(4-fluoro-2-iodophenyl)pyrazol-3-yl]methyl]-2-methoxyethanamine
CID 79771719
N-[[1-[(3-bromo-4-methoxyphenyl)methyl]imidazol-4-yl]methyl]-2-methoxyethanamine
CID 106720587
N-[[1-(6-bromonaphthalen-2-yl)pyrazol-3-yl]methyl]ethanamine
CID 81259536
N-[[1-(4-bromo-3-methoxyphenyl)triazol-4-yl]methyl]propan-2-amine
CID 107623521
N-[[1-[(2-bromo-5-methoxyphenyl)methyl]imidazol-4-yl]methyl]-2-methoxyethanamine
CID 106720495
N-[[2-(3-bromo-4-methoxyphenyl)-1,3-oxazol-4-yl]methyl]-2-methoxyethanamine
CID 65287971
N-[(2-bromo-6-methoxyphenyl)methyl]-2-methoxyethanamine
CID 171934444
N-[[2-(2,5-dibromophenyl)-1,3-oxazol-4-yl]methyl]-2-methoxyethanamine
CID 114376121

Frequently Asked Questions

What is the IUPAC name of N-[[1-(4-bromo-3-methoxyphenyl)pyrazol-3-yl]methyl]-2-methoxyethanamine?
The IUPAC name of N-[[1-(4-bromo-3-methoxyphenyl)pyrazol-3-yl]methyl]-2-methoxyethanamine (CID 107623497) is N-[[1-(4-bromo-3-methoxyphenyl)pyrazol-3-yl]methyl]-2-methoxyethanamine.
What is the SMILES notation for N-[[1-(4-bromo-3-methoxyphenyl)pyrazol-3-yl]methyl]-2-methoxyethanamine?
The canonical SMILES for N-[[1-(4-bromo-3-methoxyphenyl)pyrazol-3-yl]methyl]-2-methoxyethanamine is COCCNCc1ccn(-c2ccc(Br)c(OC)c2)n1.
What is the InChIKey of N-[[1-(4-bromo-3-methoxyphenyl)pyrazol-3-yl]methyl]-2-methoxyethanamine?
The InChIKey is ZZHNFTGQZRPXPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrN3O2/c1-19-8-6-16-10-11-5-7-18(17-11)12-3-4-13(15)14(9-12)20-2/h3-5,7,9,16H,6,8,10H2,1-2H3.
What are the key properties of N-[[1-(4-bromo-3-methoxyphenyl)pyrazol-3-yl]methyl]-2-methoxyethanamine?
N-[[1-(4-bromo-3-methoxyphenyl)pyrazol-3-yl]methyl]-2-methoxyethanamine has a molecular weight of 340.22 g/mol, XLogP of 2.38, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(4-bromo-3-methoxyphenyl)pyrazol-3-yl]methyl]-2-methoxyethanamine is sourced from PubChem (CID 107623497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).