ethyl 2-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl-propylamino]acetate

C13H22ClN3O2 — CID 62028850

IUPACethyl 2-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl-propylamino]acetate
SMILESCCCN(CC(=O)OCC)Cc1c(C)nn(C)c1Cl
InChIInChI=1S/C13H22ClN3O2/c1-5-7-17(9-12(18)19-6-2)8-11-10(3)15-16(4)13(11)14/h5-9H2,1-4H3
InChIKeyXPZHUBXDHPOAQI-UHFFFAOYSA-N
MW287.79 g/mol
LogP2.16
Rot. Bonds7

About ethyl 2-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl-propylamino]acetate

ethyl 2-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl-propylamino]acetate (PubChem CID 62028850) has the molecular formula C13H22ClN3O2 and a molecular weight of 287.79 g/mol. Its IUPAC name is ethyl 2-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl-propylamino]acetate.

Molecular Properties

Compound Nameethyl 2-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl-propylamino]acetate
PubChem CID62028850
Molecular FormulaC13H22ClN3O2
Molecular Weight287.79 g/mol
Exact Mass287.14
IUPAC Nameethyl 2-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl-propylamino]acetate
SMILESCCCN(CC(=O)OCC)Cc1c(C)nn(C)c1Cl
InChIInChI=1S/C13H22ClN3O2/c1-5-7-17(9-12(18)19-6-2)8-11-10(3)15-16(4)13(11)14/h5-9H2,1-4H3
InChIKeyXPZHUBXDHPOAQI-UHFFFAOYSA-N
XLogP2.16
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.79
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl-propylamino]acetate?
The IUPAC name of ethyl 2-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl-propylamino]acetate (CID 62028850) is ethyl 2-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl-propylamino]acetate.
What is the SMILES notation for ethyl 2-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl-propylamino]acetate?
The canonical SMILES for ethyl 2-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl-propylamino]acetate is CCCN(CC(=O)OCC)Cc1c(C)nn(C)c1Cl.
What is the InChIKey of ethyl 2-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl-propylamino]acetate?
The InChIKey is XPZHUBXDHPOAQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22ClN3O2/c1-5-7-17(9-12(18)19-6-2)8-11-10(3)15-16(4)13(11)14/h5-9H2,1-4H3.
What are the key properties of ethyl 2-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl-propylamino]acetate?
ethyl 2-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl-propylamino]acetate has a molecular weight of 287.79 g/mol, XLogP of 2.16, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl-propylamino]acetate is sourced from PubChem (CID 62028850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).