ethyl 2-[3-(3,5-dimethylpyrazol-1-yl)propylcarbamoylamino]acetate

C13H22N4O3 — CID 115571558

IUPACethyl 2-[3-(3,5-dimethylpyrazol-1-yl)propylcarbamoylamino]acetate
SMILESCCOC(=O)CNC(=O)NCCCn1nc(C)cc1C
InChIInChI=1S/C13H22N4O3/c1-4-20-12(18)9-15-13(19)14-6-5-7-17-11(3)8-10(2)16-17/h8H,4-7,9H2,1-3H3,(H2,14,15,19)
InChIKeyUZDULAYWXUPBJI-UHFFFAOYSA-N
MW282.34 g/mol
LogP0.75
Rot. Bonds7

About ethyl 2-[3-(3,5-dimethylpyrazol-1-yl)propylcarbamoylamino]acetate

ethyl 2-[3-(3,5-dimethylpyrazol-1-yl)propylcarbamoylamino]acetate (PubChem CID 115571558) has the molecular formula C13H22N4O3 and a molecular weight of 282.34 g/mol. Its IUPAC name is ethyl 2-[3-(3,5-dimethylpyrazol-1-yl)propylcarbamoylamino]acetate.

Molecular Properties

Compound Nameethyl 2-[3-(3,5-dimethylpyrazol-1-yl)propylcarbamoylamino]acetate
PubChem CID115571558
Molecular FormulaC13H22N4O3
Molecular Weight282.34 g/mol
Exact Mass282.17
IUPAC Nameethyl 2-[3-(3,5-dimethylpyrazol-1-yl)propylcarbamoylamino]acetate
SMILESCCOC(=O)CNC(=O)NCCCn1nc(C)cc1C
InChIInChI=1S/C13H22N4O3/c1-4-20-12(18)9-15-13(19)14-6-5-7-17-11(3)8-10(2)16-17/h8H,4-7,9H2,1-3H3,(H2,14,15,19)
InChIKeyUZDULAYWXUPBJI-UHFFFAOYSA-N
XLogP0.75
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 50.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[3-(3,5-dimethylpyrazol-1-yl)propylcarbamoylamino]acetic acid
CID 113363032
1-butyl-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]urea
CID 19332430
ethyl 2-[2-(3,5-dimethylpyrazol-1-yl)ethylamino]acetate
CID 129359467
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[2-(methanesulfonamido)ethyl]urea
CID 86993163
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[3-(2-methylpropoxy)propyl]urea
CID 78880670
ethyl 4-[3-(3,5-dimethylpyrazol-1-yl)propylamino]-3-hydroxybutanoate
CID 103266908
1-(2,2-dimethylpropyl)-3-[2-(3,5-dimethylpyrazol-1-yl)ethyl]urea
CID 110747708
ethyl N-[2-[3-(3,5-dimethylpyrazol-1-yl)propylamino]-2-oxoethyl]-N-methylcarbamate
CID 51081607
3-amino-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2,2-dimethylpropanamide
CID 115737982
2-amino-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3,3-dimethylbutanamide
CID 115750968
N-butyl-2-[3-(3,5-dimethylpyrazol-1-yl)propylamino]acetamide
CID 115573473
N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methylpropanamide
CID 115571202

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-(3,5-dimethylpyrazol-1-yl)propylcarbamoylamino]acetate?
The IUPAC name of ethyl 2-[3-(3,5-dimethylpyrazol-1-yl)propylcarbamoylamino]acetate (CID 115571558) is ethyl 2-[3-(3,5-dimethylpyrazol-1-yl)propylcarbamoylamino]acetate.
What is the SMILES notation for ethyl 2-[3-(3,5-dimethylpyrazol-1-yl)propylcarbamoylamino]acetate?
The canonical SMILES for ethyl 2-[3-(3,5-dimethylpyrazol-1-yl)propylcarbamoylamino]acetate is CCOC(=O)CNC(=O)NCCCn1nc(C)cc1C.
What is the InChIKey of ethyl 2-[3-(3,5-dimethylpyrazol-1-yl)propylcarbamoylamino]acetate?
The InChIKey is UZDULAYWXUPBJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4O3/c1-4-20-12(18)9-15-13(19)14-6-5-7-17-11(3)8-10(2)16-17/h8H,4-7,9H2,1-3H3,(H2,14,15,19).
What are the key properties of ethyl 2-[3-(3,5-dimethylpyrazol-1-yl)propylcarbamoylamino]acetate?
ethyl 2-[3-(3,5-dimethylpyrazol-1-yl)propylcarbamoylamino]acetate has a molecular weight of 282.34 g/mol, XLogP of 0.75, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-(3,5-dimethylpyrazol-1-yl)propylcarbamoylamino]acetate is sourced from PubChem (CID 115571558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).