methyl 2-[4-[(1,5-dimethylpyrazol-4-yl)methylamino]phenoxy]acetate

C15H19N3O3 — CID 79570390

IUPACmethyl 2-[4-[(1,5-dimethylpyrazol-4-yl)methylamino]phenoxy]acetate
SMILESCOC(=O)COc1ccc(NCc2cnn(C)c2C)cc1
InChIInChI=1S/C15H19N3O3/c1-11-12(9-17-18(11)2)8-16-13-4-6-14(7-5-13)21-10-15(19)20-3/h4-7,9,16H,8,10H2,1-3H3
InChIKeyKKSWALADMPMKSS-UHFFFAOYSA-N
MW289.34 g/mol
LogP1.89
Rot. Bonds6

About methyl 2-[4-[(1,5-dimethylpyrazol-4-yl)methylamino]phenoxy]acetate

methyl 2-[4-[(1,5-dimethylpyrazol-4-yl)methylamino]phenoxy]acetate (PubChem CID 79570390) has the molecular formula C15H19N3O3 and a molecular weight of 289.34 g/mol. Its IUPAC name is methyl 2-[4-[(1,5-dimethylpyrazol-4-yl)methylamino]phenoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[(1,5-dimethylpyrazol-4-yl)methylamino]phenoxy]acetate
PubChem CID79570390
Molecular FormulaC15H19N3O3
Molecular Weight289.34 g/mol
Exact Mass289.14
IUPAC Namemethyl 2-[4-[(1,5-dimethylpyrazol-4-yl)methylamino]phenoxy]acetate
SMILESCOC(=O)COc1ccc(NCc2cnn(C)c2C)cc1
InChIInChI=1S/C15H19N3O3/c1-11-12(9-17-18(11)2)8-16-13-4-6-14(7-5-13)21-10-15(19)20-3/h4-7,9,16H,8,10H2,1-3H3
InChIKeyKKSWALADMPMKSS-UHFFFAOYSA-N
XLogP1.89
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.34
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

2-[4-[(1,5-dimethylpyrazol-4-yl)methylamino]phenoxy]ethanol
CID 109482346
1-[4-[(1,5-dimethylpyrazol-4-yl)methylamino]phenyl]ethanone
CID 113259835
N-[(1,5-dimethylpyrazol-4-yl)methyl]-4-methylaniline
CID 19619046
4-bromo-N-[(1,5-dimethylpyrazol-4-yl)methyl]aniline
CID 79578438
N-[(1,5-dimethylpyrazol-4-yl)methyl]-4-fluoroaniline
CID 19619060
N-[(1,5-dimethylpyrazol-4-yl)methyl]-6-(2-methoxyethoxy)pyridin-3-amine
CID 79578632
methyl 2-[4-[(2-bromophenyl)methylamino]phenoxy]acetate
CID 43676822
methyl 2-amino-5-[(1,5-dimethylpyrazol-4-yl)methylamino]benzoate
CID 106039348
4-[(1,5-dimethylpyrazol-4-yl)methylamino]-N-(2-hydroxyethyl)benzamide
CID 79569429
5-[(1,5-dimethylpyrazol-4-yl)methylamino]-2-fluorobenzoic acid
CID 79578811
methyl 2-[4-[(5-methyl-1H-imidazol-4-yl)methylamino]phenoxy]acetate
CID 62748889
methyl 2-[4-[(4-bromophenyl)methylamino]phenoxy]acetate
CID 43676782

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[(1,5-dimethylpyrazol-4-yl)methylamino]phenoxy]acetate?
The IUPAC name of methyl 2-[4-[(1,5-dimethylpyrazol-4-yl)methylamino]phenoxy]acetate (CID 79570390) is methyl 2-[4-[(1,5-dimethylpyrazol-4-yl)methylamino]phenoxy]acetate.
What is the SMILES notation for methyl 2-[4-[(1,5-dimethylpyrazol-4-yl)methylamino]phenoxy]acetate?
The canonical SMILES for methyl 2-[4-[(1,5-dimethylpyrazol-4-yl)methylamino]phenoxy]acetate is COC(=O)COc1ccc(NCc2cnn(C)c2C)cc1.
What is the InChIKey of methyl 2-[4-[(1,5-dimethylpyrazol-4-yl)methylamino]phenoxy]acetate?
The InChIKey is KKSWALADMPMKSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O3/c1-11-12(9-17-18(11)2)8-16-13-4-6-14(7-5-13)21-10-15(19)20-3/h4-7,9,16H,8,10H2,1-3H3.
What are the key properties of methyl 2-[4-[(1,5-dimethylpyrazol-4-yl)methylamino]phenoxy]acetate?
methyl 2-[4-[(1,5-dimethylpyrazol-4-yl)methylamino]phenoxy]acetate has a molecular weight of 289.34 g/mol, XLogP of 1.89, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[(1,5-dimethylpyrazol-4-yl)methylamino]phenoxy]acetate is sourced from PubChem (CID 79570390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).