benzyl 2-methyl-3-[(1-methylpyrazol-3-yl)methylamino]propanoate

C16H21N3O2 — CID 106484113

IUPACbenzyl 2-methyl-3-[(1-methylpyrazol-3-yl)methylamino]propanoate
SMILESCC(CNCc1ccn(C)n1)C(=O)OCc1ccccc1
InChIInChI=1S/C16H21N3O2/c1-13(10-17-11-15-8-9-19(2)18-15)16(20)21-12-14-6-4-3-5-7-14/h3-9,13,17H,10-12H2,1-2H3
InChIKeyBXRNQKMAEZKLDI-UHFFFAOYSA-N
MW287.36 g/mol
LogP1.89
Rot. Bonds7

About benzyl 2-methyl-3-[(1-methylpyrazol-3-yl)methylamino]propanoate

benzyl 2-methyl-3-[(1-methylpyrazol-3-yl)methylamino]propanoate (PubChem CID 106484113) has the molecular formula C16H21N3O2 and a molecular weight of 287.36 g/mol. Its IUPAC name is benzyl 2-methyl-3-[(1-methylpyrazol-3-yl)methylamino]propanoate.

Molecular Properties

Compound Namebenzyl 2-methyl-3-[(1-methylpyrazol-3-yl)methylamino]propanoate
PubChem CID106484113
Molecular FormulaC16H21N3O2
Molecular Weight287.36 g/mol
Exact Mass287.16
IUPAC Namebenzyl 2-methyl-3-[(1-methylpyrazol-3-yl)methylamino]propanoate
SMILESCC(CNCc1ccn(C)n1)C(=O)OCc1ccccc1
InChIInChI=1S/C16H21N3O2/c1-13(10-17-11-15-8-9-19(2)18-15)16(20)21-12-14-6-4-3-5-7-14/h3-9,13,17H,10-12H2,1-2H3
InChIKeyBXRNQKMAEZKLDI-UHFFFAOYSA-N
XLogP1.89
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 ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-methyl-3-[(1-methylpyrazol-3-yl)methylamino]propanamide
CID 82881515
benzyl 2-methyl-3-(pyridin-2-ylmethylamino)propanoate
CID 106483896
3-[(1-methylpyrazol-3-yl)methylamino]-2-phenylpropanoic acid
CID 82881676
benzyl 2-(1-methylpyrazol-3-yl)propanoate
CID 173104596
benzyl 3-(2,2-difluoroethylamino)-2-methylpropanoate
CID 106484104
benzyl (2R)-2-methyl-3-(methylamino)propanoate
CID 131170402
benzyl 2-methyl-3-(prop-2-ynylamino)propanoate
CID 106483863
2-chloro-N-[(1-methylpyrazol-3-yl)methyl]-2-phenylethanamine
CID 82871683
benzyl 2-methyl-3-[(2-methyl-1,3-thiazol-5-yl)methylamino]propanoate
CID 106483964
benzyl 3-(2-cyclopropylpropylamino)-2-methylpropanoate
CID 106484144
benzyl 3-(butylamino)-2-methylpropanoate
CID 106483881
2-chloro-N-[(1-methylpyrazol-3-yl)methyl]propan-1-amine
CID 82871684

Frequently Asked Questions

What is the IUPAC name of benzyl 2-methyl-3-[(1-methylpyrazol-3-yl)methylamino]propanoate?
The IUPAC name of benzyl 2-methyl-3-[(1-methylpyrazol-3-yl)methylamino]propanoate (CID 106484113) is benzyl 2-methyl-3-[(1-methylpyrazol-3-yl)methylamino]propanoate.
What is the SMILES notation for benzyl 2-methyl-3-[(1-methylpyrazol-3-yl)methylamino]propanoate?
The canonical SMILES for benzyl 2-methyl-3-[(1-methylpyrazol-3-yl)methylamino]propanoate is CC(CNCc1ccn(C)n1)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 2-methyl-3-[(1-methylpyrazol-3-yl)methylamino]propanoate?
The InChIKey is BXRNQKMAEZKLDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O2/c1-13(10-17-11-15-8-9-19(2)18-15)16(20)21-12-14-6-4-3-5-7-14/h3-9,13,17H,10-12H2,1-2H3.
What are the key properties of benzyl 2-methyl-3-[(1-methylpyrazol-3-yl)methylamino]propanoate?
benzyl 2-methyl-3-[(1-methylpyrazol-3-yl)methylamino]propanoate has a molecular weight of 287.36 g/mol, XLogP of 1.89, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-methyl-3-[(1-methylpyrazol-3-yl)methylamino]propanoate is sourced from PubChem (CID 106484113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).