methyl 2-[[2-(1-methylpyrazol-4-yl)ethylamino]methyl]benzoate

C15H19N3O2 — CID 80682018

IUPACmethyl 2-[[2-(1-methylpyrazol-4-yl)ethylamino]methyl]benzoate
SMILESCOC(=O)c1ccccc1CNCCc1cnn(C)c1
InChIInChI=1S/C15H19N3O2/c1-18-11-12(9-17-18)7-8-16-10-13-5-3-4-6-14(13)15(19)20-2/h3-6,9,11,16H,7-8,10H2,1-2H3
InChIKeyBEBSLHXFEFWNRV-UHFFFAOYSA-N
MW273.34 g/mol
LogP1.54
Rot. Bonds6

About methyl 2-[[2-(1-methylpyrazol-4-yl)ethylamino]methyl]benzoate

methyl 2-[[2-(1-methylpyrazol-4-yl)ethylamino]methyl]benzoate (PubChem CID 80682018) has the molecular formula C15H19N3O2 and a molecular weight of 273.34 g/mol. Its IUPAC name is methyl 2-[[2-(1-methylpyrazol-4-yl)ethylamino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[[2-(1-methylpyrazol-4-yl)ethylamino]methyl]benzoate
PubChem CID80682018
Molecular FormulaC15H19N3O2
Molecular Weight273.34 g/mol
Exact Mass273.15
IUPAC Namemethyl 2-[[2-(1-methylpyrazol-4-yl)ethylamino]methyl]benzoate
SMILESCOC(=O)c1ccccc1CNCCc1cnn(C)c1
InChIInChI=1S/C15H19N3O2/c1-18-11-12(9-17-18)7-8-16-10-13-5-3-4-6-14(13)15(19)20-2/h3-6,9,11,16H,7-8,10H2,1-2H3
InChIKeyBEBSLHXFEFWNRV-UHFFFAOYSA-N
XLogP1.54
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.34
LogP ≤ 51.54
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-[2-[[2-(1-methylpyrazol-4-yl)ethylamino]methyl]phenyl]acetamide
CID 80681991
methyl 3-[[2-(1-methylpyrazol-4-yl)ethylamino]methyl]furan-2-carboxylate
CID 80682811
2-(2-hydroxyphenyl)-N-[2-(1-methylpyrazol-4-yl)ethyl]acetamide
CID 78990918
methyl 2-[(2-aminoethylamino)methyl]benzoate
CID 60889481
methyl 2-[(1-methylpyrazol-4-yl)sulfanylmethyl]benzoate
CID 82975981
N-[(3-ethoxy-2-methoxyphenyl)methyl]-2-(1-methylpyrazol-4-yl)ethanamine
CID 112730122
N-[(1-methylpyrazol-4-yl)methyl]-2-phenylethanamine;hydrochloride
CID 126966836
3-chloro-4-[[2-(1-methylpyrazol-4-yl)ethylamino]methyl]benzamide
CID 102664788
methyl 2-[(2-methylsulfanylethylamino)methyl]benzoate
CID 63981770
N-[(2,5-dimethoxyphenyl)methyl]-2-(1-methylpyrazol-4-yl)ethanamine
CID 112730063
1-methyl-5-[[2-(1-methylpyrazol-4-yl)ethylamino]methyl]pyrazole-4-carboxylic acid
CID 116631405
N-[(6-methoxy-2-pyridinyl)methyl]-2-(1-methylpyrazol-4-yl)ethanamine
CID 80688976

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-(1-methylpyrazol-4-yl)ethylamino]methyl]benzoate?
The IUPAC name of methyl 2-[[2-(1-methylpyrazol-4-yl)ethylamino]methyl]benzoate (CID 80682018) is methyl 2-[[2-(1-methylpyrazol-4-yl)ethylamino]methyl]benzoate.
What is the SMILES notation for methyl 2-[[2-(1-methylpyrazol-4-yl)ethylamino]methyl]benzoate?
The canonical SMILES for methyl 2-[[2-(1-methylpyrazol-4-yl)ethylamino]methyl]benzoate is COC(=O)c1ccccc1CNCCc1cnn(C)c1.
What is the InChIKey of methyl 2-[[2-(1-methylpyrazol-4-yl)ethylamino]methyl]benzoate?
The InChIKey is BEBSLHXFEFWNRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O2/c1-18-11-12(9-17-18)7-8-16-10-13-5-3-4-6-14(13)15(19)20-2/h3-6,9,11,16H,7-8,10H2,1-2H3.
What are the key properties of methyl 2-[[2-(1-methylpyrazol-4-yl)ethylamino]methyl]benzoate?
methyl 2-[[2-(1-methylpyrazol-4-yl)ethylamino]methyl]benzoate has a molecular weight of 273.34 g/mol, XLogP of 1.54, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-(1-methylpyrazol-4-yl)ethylamino]methyl]benzoate is sourced from PubChem (CID 80682018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).