methyl 3-bromo-4-[[2-(2-methylpyrazol-3-yl)ethylamino]methyl]benzoate

C15H18BrN3O2 — CID 103006355

IUPACmethyl 3-bromo-4-[[2-(2-methylpyrazol-3-yl)ethylamino]methyl]benzoate
SMILESCOC(=O)c1ccc(CNCCc2ccnn2C)c(Br)c1
InChIInChI=1S/C15H18BrN3O2/c1-19-13(6-8-18-19)5-7-17-10-12-4-3-11(9-14(12)16)15(20)21-2/h3-4,6,8-9,17H,5,7,10H2,1-2H3
InChIKeyZVCFHTYKMQDJAA-UHFFFAOYSA-N
MW352.23 g/mol
LogP2.30
Rot. Bonds6

About methyl 3-bromo-4-[[2-(2-methylpyrazol-3-yl)ethylamino]methyl]benzoate

methyl 3-bromo-4-[[2-(2-methylpyrazol-3-yl)ethylamino]methyl]benzoate (PubChem CID 103006355) has the molecular formula C15H18BrN3O2 and a molecular weight of 352.23 g/mol. Its IUPAC name is methyl 3-bromo-4-[[2-(2-methylpyrazol-3-yl)ethylamino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 3-bromo-4-[[2-(2-methylpyrazol-3-yl)ethylamino]methyl]benzoate
PubChem CID103006355
Molecular FormulaC15H18BrN3O2
Molecular Weight352.23 g/mol
Exact Mass351.06
IUPAC Namemethyl 3-bromo-4-[[2-(2-methylpyrazol-3-yl)ethylamino]methyl]benzoate
SMILESCOC(=O)c1ccc(CNCCc2ccnn2C)c(Br)c1
InChIInChI=1S/C15H18BrN3O2/c1-19-13(6-8-18-19)5-7-17-10-12-4-3-11(9-14(12)16)15(20)21-2/h3-4,6,8-9,17H,5,7,10H2,1-2H3
InChIKeyZVCFHTYKMQDJAA-UHFFFAOYSA-N
XLogP2.30
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.23
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 3-bromo-4-[[2-(2-methylpyrazol-3-yl)ethylamino]methyl]benzoate with MolForge

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Related Compounds

N-[(2-bromo-4-fluorophenyl)methyl]-2-(2-methylpyrazol-3-yl)ethanamine
CID 104694277
methyl 3-bromo-4-[(2-thiomorpholin-4-ylethylamino)methyl]benzoate
CID 106325557
methyl 3-bromo-4-[[2-(furan-2-yl)ethylamino]methyl]benzoate
CID 102766549
methyl 3-bromo-4-[(4-hydroxybutylamino)methyl]benzoate
CID 106841871
methyl 2-[2-[[2-(2-methylpyrazol-3-yl)ethylamino]methyl]phenyl]acetate
CID 103005690
methyl 3-bromo-4-[(pyridin-4-ylmethylamino)methyl]benzoate
CID 102766482
methyl 3-bromo-4-[(2-ethoxyethylamino)methyl]benzoate
CID 102766529
5-methoxy-2-[[2-(2-methylpyrazol-3-yl)ethylamino]methyl]phenol
CID 104694486
methyl 3-bromo-4-[[2-(diethylamino)ethylamino]methyl]benzoate
CID 102766429
methyl 3-bromo-4-(methylaminomethyl)benzoate
CID 102766384
methyl 3-bromo-4-[(4-methylsulfanylbutylamino)methyl]benzoate
CID 102766873
methyl 3-bromo-4-[[[3-(ethylamino)-3-oxopropyl]amino]methyl]benzoate
CID 102766837

Frequently Asked Questions

What is the IUPAC name of methyl 3-bromo-4-[[2-(2-methylpyrazol-3-yl)ethylamino]methyl]benzoate?
The IUPAC name of methyl 3-bromo-4-[[2-(2-methylpyrazol-3-yl)ethylamino]methyl]benzoate (CID 103006355) is methyl 3-bromo-4-[[2-(2-methylpyrazol-3-yl)ethylamino]methyl]benzoate.
What is the SMILES notation for methyl 3-bromo-4-[[2-(2-methylpyrazol-3-yl)ethylamino]methyl]benzoate?
The canonical SMILES for methyl 3-bromo-4-[[2-(2-methylpyrazol-3-yl)ethylamino]methyl]benzoate is COC(=O)c1ccc(CNCCc2ccnn2C)c(Br)c1.
What is the InChIKey of methyl 3-bromo-4-[[2-(2-methylpyrazol-3-yl)ethylamino]methyl]benzoate?
The InChIKey is ZVCFHTYKMQDJAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrN3O2/c1-19-13(6-8-18-19)5-7-17-10-12-4-3-11(9-14(12)16)15(20)21-2/h3-4,6,8-9,17H,5,7,10H2,1-2H3.
What are the key properties of methyl 3-bromo-4-[[2-(2-methylpyrazol-3-yl)ethylamino]methyl]benzoate?
methyl 3-bromo-4-[[2-(2-methylpyrazol-3-yl)ethylamino]methyl]benzoate has a molecular weight of 352.23 g/mol, XLogP of 2.30, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-bromo-4-[[2-(2-methylpyrazol-3-yl)ethylamino]methyl]benzoate is sourced from PubChem (CID 103006355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).