methyl 3-[(1,3-dimethylpyrazol-4-yl)methylamino]-2-methylbenzoate

C15H19N3O2 — CID 83086650

IUPACmethyl 3-[(1,3-dimethylpyrazol-4-yl)methylamino]-2-methylbenzoate
SMILESCOC(=O)c1cccc(NCc2cn(C)nc2C)c1C
InChIInChI=1S/C15H19N3O2/c1-10-13(15(19)20-4)6-5-7-14(10)16-8-12-9-18(3)17-11(12)2/h5-7,9,16H,8H2,1-4H3
InChIKeyXYSXSWRVWJAUOF-UHFFFAOYSA-N
MW273.34 g/mol
LogP2.44
Rot. Bonds4

About methyl 3-[(1,3-dimethylpyrazol-4-yl)methylamino]-2-methylbenzoate

methyl 3-[(1,3-dimethylpyrazol-4-yl)methylamino]-2-methylbenzoate (PubChem CID 83086650) has the molecular formula C15H19N3O2 and a molecular weight of 273.34 g/mol. Its IUPAC name is methyl 3-[(1,3-dimethylpyrazol-4-yl)methylamino]-2-methylbenzoate.

Molecular Properties

Compound Namemethyl 3-[(1,3-dimethylpyrazol-4-yl)methylamino]-2-methylbenzoate
PubChem CID83086650
Molecular FormulaC15H19N3O2
Molecular Weight273.34 g/mol
Exact Mass273.15
IUPAC Namemethyl 3-[(1,3-dimethylpyrazol-4-yl)methylamino]-2-methylbenzoate
SMILESCOC(=O)c1cccc(NCc2cn(C)nc2C)c1C
InChIInChI=1S/C15H19N3O2/c1-10-13(15(19)20-4)6-5-7-14(10)16-8-12-9-18(3)17-11(12)2/h5-7,9,16H,8H2,1-4H3
InChIKeyXYSXSWRVWJAUOF-UHFFFAOYSA-N
XLogP2.44
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.34
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(1,3-dimethylpyrazol-4-yl)methylamino]-N-(2-hydroxyethyl)-2-methylbenzamide
CID 109480053
methyl 3-[(3,5-dimethyl-1H-pyrazol-4-yl)methylamino]-2-methylbenzoate
CID 43714481
methyl 2-methyl-3-(pyridin-4-ylmethylamino)benzoate
CID 43714414
5-[(1,3-dimethylpyrazol-4-yl)methylamino]naphthalen-1-ol
CID 83089796
methyl 3-[(3-bromo-2-hydroxyphenyl)methylamino]-2-methylbenzoate
CID 61390835
methyl 3-[(3-chloro-2-hydroxyphenyl)methylamino]-2-methylbenzoate
CID 115951267
methyl 3-[(4-fluoro-2-methylphenyl)methylamino]-2-methylbenzoate
CID 62134920
N-[(1,3-dimethylpyrazol-4-yl)methyl]-2-fluoro-3-methylaniline
CID 113351725
methyl 1,3-dimethylpyrazole-4-carboxylate
CID 12654287
methyl 3-[[5-(hydroxymethyl)furan-2-yl]methylamino]-2-methylbenzoate
CID 64580704
methyl 3-[(1-ethylpyrrol-2-yl)methylamino]-2-methylbenzoate
CID 66411733
N-[(1,3-dimethylpyrazol-4-yl)methyl]-2-propylsulfonylaniline
CID 115990563

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(1,3-dimethylpyrazol-4-yl)methylamino]-2-methylbenzoate?
The IUPAC name of methyl 3-[(1,3-dimethylpyrazol-4-yl)methylamino]-2-methylbenzoate (CID 83086650) is methyl 3-[(1,3-dimethylpyrazol-4-yl)methylamino]-2-methylbenzoate.
What is the SMILES notation for methyl 3-[(1,3-dimethylpyrazol-4-yl)methylamino]-2-methylbenzoate?
The canonical SMILES for methyl 3-[(1,3-dimethylpyrazol-4-yl)methylamino]-2-methylbenzoate is COC(=O)c1cccc(NCc2cn(C)nc2C)c1C.
What is the InChIKey of methyl 3-[(1,3-dimethylpyrazol-4-yl)methylamino]-2-methylbenzoate?
The InChIKey is XYSXSWRVWJAUOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O2/c1-10-13(15(19)20-4)6-5-7-14(10)16-8-12-9-18(3)17-11(12)2/h5-7,9,16H,8H2,1-4H3.
What are the key properties of methyl 3-[(1,3-dimethylpyrazol-4-yl)methylamino]-2-methylbenzoate?
methyl 3-[(1,3-dimethylpyrazol-4-yl)methylamino]-2-methylbenzoate has a molecular weight of 273.34 g/mol, XLogP of 2.44, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(1,3-dimethylpyrazol-4-yl)methylamino]-2-methylbenzoate is sourced from PubChem (CID 83086650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).