methyl 2-[2-[[2-(2-methylpyrazol-3-yl)ethylamino]methyl]phenyl]acetate

C16H21N3O2 — CID 103005690

IUPACmethyl 2-[2-[[2-(2-methylpyrazol-3-yl)ethylamino]methyl]phenyl]acetate
SMILESCOC(=O)Cc1ccccc1CNCCc1ccnn1C
InChIInChI=1S/C16H21N3O2/c1-19-15(8-10-18-19)7-9-17-12-14-6-4-3-5-13(14)11-16(20)21-2/h3-6,8,10,17H,7,9,11-12H2,1-2H3
InChIKeyNNLXWXCMCCNTOF-UHFFFAOYSA-N
MW287.36 g/mol
LogP1.47
Rot. Bonds7

About methyl 2-[2-[[2-(2-methylpyrazol-3-yl)ethylamino]methyl]phenyl]acetate

methyl 2-[2-[[2-(2-methylpyrazol-3-yl)ethylamino]methyl]phenyl]acetate (PubChem CID 103005690) has the molecular formula C16H21N3O2 and a molecular weight of 287.36 g/mol. Its IUPAC name is methyl 2-[2-[[2-(2-methylpyrazol-3-yl)ethylamino]methyl]phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-[[2-(2-methylpyrazol-3-yl)ethylamino]methyl]phenyl]acetate
PubChem CID103005690
Molecular FormulaC16H21N3O2
Molecular Weight287.36 g/mol
Exact Mass287.16
IUPAC Namemethyl 2-[2-[[2-(2-methylpyrazol-3-yl)ethylamino]methyl]phenyl]acetate
SMILESCOC(=O)Cc1ccccc1CNCCc1ccnn1C
InChIInChI=1S/C16H21N3O2/c1-19-15(8-10-18-19)7-9-17-12-14-6-4-3-5-13(14)11-16(20)21-2/h3-6,8,10,17H,7,9,11-12H2,1-2H3
InChIKeyNNLXWXCMCCNTOF-UHFFFAOYSA-N
XLogP1.47
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 51.47
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-(2-methylpyrazol-3-yl)ethylamino]methyl]phenyl]acetamide
CID 104694418
5-methoxy-2-[[2-(2-methylpyrazol-3-yl)ethylamino]methyl]phenol
CID 104694486
methyl 3-bromo-4-[[2-(2-methylpyrazol-3-yl)ethylamino]methyl]benzoate
CID 103006355
methyl 2-[2-[[2-(furan-2-yl)ethylamino]methyl]phenyl]acetate
CID 115461693
2-(2-methoxyphenyl)-N-[(2-methylpyrazol-3-yl)methyl]ethanamine
CID 19619324
methyl 2-[2-[[2-(1,2,4-oxadiazol-5-yl)ethylamino]methyl]phenyl]acetate
CID 106400053
methyl 2-[2-[[2-(5-chlorothiophen-2-yl)ethylamino]methyl]phenyl]acetate
CID 106036894
N-[(4-methoxyphenyl)methyl]-2-(2-methylpyrazol-3-yl)ethanamine
CID 104694398
methyl 2-[2-[(2-methylsulfanylethylamino)methyl]phenyl]acetate
CID 115462010
2-(2-methylpyrazol-3-yl)-N-[(2,4,5-trifluorophenyl)methyl]ethanamine
CID 104694562
methyl 2-[2-[[2-(carbamoylamino)ethylamino]methyl]phenyl]acetate
CID 83113830
N-[(2-chloro-4-methylphenyl)methyl]-2-(2-methylpyrazol-3-yl)ethanamine
CID 106863335

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[[2-(2-methylpyrazol-3-yl)ethylamino]methyl]phenyl]acetate?
The IUPAC name of methyl 2-[2-[[2-(2-methylpyrazol-3-yl)ethylamino]methyl]phenyl]acetate (CID 103005690) is methyl 2-[2-[[2-(2-methylpyrazol-3-yl)ethylamino]methyl]phenyl]acetate.
What is the SMILES notation for methyl 2-[2-[[2-(2-methylpyrazol-3-yl)ethylamino]methyl]phenyl]acetate?
The canonical SMILES for methyl 2-[2-[[2-(2-methylpyrazol-3-yl)ethylamino]methyl]phenyl]acetate is COC(=O)Cc1ccccc1CNCCc1ccnn1C.
What is the InChIKey of methyl 2-[2-[[2-(2-methylpyrazol-3-yl)ethylamino]methyl]phenyl]acetate?
The InChIKey is NNLXWXCMCCNTOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O2/c1-19-15(8-10-18-19)7-9-17-12-14-6-4-3-5-13(14)11-16(20)21-2/h3-6,8,10,17H,7,9,11-12H2,1-2H3.
What are the key properties of methyl 2-[2-[[2-(2-methylpyrazol-3-yl)ethylamino]methyl]phenyl]acetate?
methyl 2-[2-[[2-(2-methylpyrazol-3-yl)ethylamino]methyl]phenyl]acetate has a molecular weight of 287.36 g/mol, XLogP of 1.47, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[[2-(2-methylpyrazol-3-yl)ethylamino]methyl]phenyl]acetate is sourced from PubChem (CID 103005690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).