methyl 4-amino-2-[2-(2-methylpyrazol-3-yl)ethoxy]benzoate

C14H17N3O3 — CID 106955136

IUPACmethyl 4-amino-2-[2-(2-methylpyrazol-3-yl)ethoxy]benzoate
SMILESCOC(=O)c1ccc(N)cc1OCCc1ccnn1C
InChIInChI=1S/C14H17N3O3/c1-17-11(5-7-16-17)6-8-20-13-9-10(15)3-4-12(13)14(18)19-2/h3-5,7,9H,6,8,15H2,1-2H3
InChIKeyZVFWGGSSBRNFED-UHFFFAOYSA-N
MW275.31 g/mol
LogP1.41
Rot. Bonds5

About methyl 4-amino-2-[2-(2-methylpyrazol-3-yl)ethoxy]benzoate

methyl 4-amino-2-[2-(2-methylpyrazol-3-yl)ethoxy]benzoate (PubChem CID 106955136) has the molecular formula C14H17N3O3 and a molecular weight of 275.31 g/mol. Its IUPAC name is methyl 4-amino-2-[2-(2-methylpyrazol-3-yl)ethoxy]benzoate.

Molecular Properties

Compound Namemethyl 4-amino-2-[2-(2-methylpyrazol-3-yl)ethoxy]benzoate
PubChem CID106955136
Molecular FormulaC14H17N3O3
Molecular Weight275.31 g/mol
Exact Mass275.13
IUPAC Namemethyl 4-amino-2-[2-(2-methylpyrazol-3-yl)ethoxy]benzoate
SMILESCOC(=O)c1ccc(N)cc1OCCc1ccnn1C
InChIInChI=1S/C14H17N3O3/c1-17-11(5-7-16-17)6-8-20-13-9-10(15)3-4-12(13)14(18)19-2/h3-5,7,9H,6,8,15H2,1-2H3
InChIKeyZVFWGGSSBRNFED-UHFFFAOYSA-N
XLogP1.41
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.31
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-3-[2-(2-methylpyrazol-3-yl)ethoxy]aniline
CID 103009202
2-(2-methylpyrazol-3-yl)ethyl 5-amino-2-methoxybenzoate
CID 103013489
4-methoxy-2-[2-(2-methylpyrazol-3-yl)ethoxy]benzoic acid
CID 102999412
2-(2-methylpyrazol-3-yl)ethyl 5-amino-2-chlorobenzoate
CID 103013522
methyl 4-amino-2-(3,3-dimethylbutoxy)benzoate
CID 106955056
5-amino-2-methoxy-N-[2-(2-methylpyrazol-3-yl)ethyl]benzamide
CID 103004068
methyl 4-amino-2-(pyridin-4-ylmethoxy)benzoate
CID 106955044
2-[2-(2-methylpyrazol-3-yl)ethoxy]aniline
CID 102999319
1-[5-methyl-2-[2-(2-methylpyrazol-3-yl)ethoxy]phenyl]ethanone
CID 103002738
2-(2-methylpyrazol-3-yl)ethyl 2-amino-4-fluorobenzoate
CID 103013686
2-(2-methylpyrazol-3-yl)ethyl 2-amino-4-chlorobenzoate
CID 103013544
2-(2-methylpyrazol-3-yl)ethyl 3-amino-2-ethoxybenzoate
CID 103013683

Frequently Asked Questions

What is the IUPAC name of methyl 4-amino-2-[2-(2-methylpyrazol-3-yl)ethoxy]benzoate?
The IUPAC name of methyl 4-amino-2-[2-(2-methylpyrazol-3-yl)ethoxy]benzoate (CID 106955136) is methyl 4-amino-2-[2-(2-methylpyrazol-3-yl)ethoxy]benzoate.
What is the SMILES notation for methyl 4-amino-2-[2-(2-methylpyrazol-3-yl)ethoxy]benzoate?
The canonical SMILES for methyl 4-amino-2-[2-(2-methylpyrazol-3-yl)ethoxy]benzoate is COC(=O)c1ccc(N)cc1OCCc1ccnn1C.
What is the InChIKey of methyl 4-amino-2-[2-(2-methylpyrazol-3-yl)ethoxy]benzoate?
The InChIKey is ZVFWGGSSBRNFED-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O3/c1-17-11(5-7-16-17)6-8-20-13-9-10(15)3-4-12(13)14(18)19-2/h3-5,7,9H,6,8,15H2,1-2H3.
What are the key properties of methyl 4-amino-2-[2-(2-methylpyrazol-3-yl)ethoxy]benzoate?
methyl 4-amino-2-[2-(2-methylpyrazol-3-yl)ethoxy]benzoate has a molecular weight of 275.31 g/mol, XLogP of 1.41, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-amino-2-[2-(2-methylpyrazol-3-yl)ethoxy]benzoate is sourced from PubChem (CID 106955136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).