(1-methylpyrazol-4-yl)methyl 3-[2-(dimethylamino)-2-oxoethoxy]benzoate

C16H19N3O4 — CID 51088807

IUPAC(1-methylpyrazol-4-yl)methyl 3-[2-(dimethylamino)-2-oxoethoxy]benzoate
SMILESCN(C)C(=O)COc1cccc(C(=O)OCc2cnn(C)c2)c1
InChIInChI=1S/C16H19N3O4/c1-18(2)15(20)11-22-14-6-4-5-13(7-14)16(21)23-10-12-8-17-19(3)9-12/h4-9H,10-11H2,1-3H3
InChIKeyOJXMAZUCQVOUPX-UHFFFAOYSA-N
MW317.35 g/mol
LogP1.24
Rot. Bonds6

About (1-methylpyrazol-4-yl)methyl 3-[2-(dimethylamino)-2-oxoethoxy]benzoate

(1-methylpyrazol-4-yl)methyl 3-[2-(dimethylamino)-2-oxoethoxy]benzoate (PubChem CID 51088807) has the molecular formula C16H19N3O4 and a molecular weight of 317.35 g/mol. Its IUPAC name is (1-methylpyrazol-4-yl)methyl 3-[2-(dimethylamino)-2-oxoethoxy]benzoate.

Molecular Properties

Compound Name(1-methylpyrazol-4-yl)methyl 3-[2-(dimethylamino)-2-oxoethoxy]benzoate
PubChem CID51088807
Molecular FormulaC16H19N3O4
Molecular Weight317.35 g/mol
Exact Mass317.14
IUPAC Name(1-methylpyrazol-4-yl)methyl 3-[2-(dimethylamino)-2-oxoethoxy]benzoate
SMILESCN(C)C(=O)COc1cccc(C(=O)OCc2cnn(C)c2)c1
InChIInChI=1S/C16H19N3O4/c1-18(2)15(20)11-22-14-6-4-5-13(7-14)16(21)23-10-12-8-17-19(3)9-12/h4-9H,10-11H2,1-3H3
InChIKeyOJXMAZUCQVOUPX-UHFFFAOYSA-N
XLogP1.24
TPSA73.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.35
LogP ≤ 51.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(3-fluorophenyl)methyl 3-[2-(dimethylamino)-2-oxoethoxy]benzoate
CID 87019980
3-[2-(dimethylamino)-2-oxoethoxy]benzoic acid
CID 16769869
3-(2-amino-2-oxoethoxy)-N-methyl-N-(1-methylpyrazol-4-yl)benzamide
CID 136528003
(1-methylpyrazol-4-yl)methyl 3-(propan-2-ylsulfamoyl)benzoate
CID 78797354
(1-methylpyrazol-4-yl)methyl 3-amino-4-fluorobenzoate
CID 62127387
N-methyl-2-(4-methylphenoxy)-N-[(1-methylpyrazol-4-yl)methyl]acetamide
CID 17376901
3-[2-[2-(1-methylpyrazol-4-yl)ethylamino]ethoxy]benzoic acid
CID 103258287
2-(4-fluorophenoxy)-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]acetamide
CID 134037064
benzyl 3-[(1-methylpyrazol-4-yl)amino]benzoate
CID 71846936
3-[2-(dimethylamino)-2-oxoethoxy]-N-methyl-N-(pyridin-3-ylmethyl)benzamide
CID 87002102
3-(imidazo[1,2-a]pyridin-2-ylmethoxy)-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]benzamide
CID 134037122
(1-methylpyrazol-4-yl)methyl 1-propanoyl-2,3-dihydroindole-5-carboxylate
CID 47065445

Frequently Asked Questions

What is the IUPAC name of (1-methylpyrazol-4-yl)methyl 3-[2-(dimethylamino)-2-oxoethoxy]benzoate?
The IUPAC name of (1-methylpyrazol-4-yl)methyl 3-[2-(dimethylamino)-2-oxoethoxy]benzoate (CID 51088807) is (1-methylpyrazol-4-yl)methyl 3-[2-(dimethylamino)-2-oxoethoxy]benzoate.
What is the SMILES notation for (1-methylpyrazol-4-yl)methyl 3-[2-(dimethylamino)-2-oxoethoxy]benzoate?
The canonical SMILES for (1-methylpyrazol-4-yl)methyl 3-[2-(dimethylamino)-2-oxoethoxy]benzoate is CN(C)C(=O)COc1cccc(C(=O)OCc2cnn(C)c2)c1.
What is the InChIKey of (1-methylpyrazol-4-yl)methyl 3-[2-(dimethylamino)-2-oxoethoxy]benzoate?
The InChIKey is OJXMAZUCQVOUPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O4/c1-18(2)15(20)11-22-14-6-4-5-13(7-14)16(21)23-10-12-8-17-19(3)9-12/h4-9H,10-11H2,1-3H3.
What are the key properties of (1-methylpyrazol-4-yl)methyl 3-[2-(dimethylamino)-2-oxoethoxy]benzoate?
(1-methylpyrazol-4-yl)methyl 3-[2-(dimethylamino)-2-oxoethoxy]benzoate has a molecular weight of 317.35 g/mol, XLogP of 1.24, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylpyrazol-4-yl)methyl 3-[2-(dimethylamino)-2-oxoethoxy]benzoate is sourced from PubChem (CID 51088807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).