ethyl 2-[(4-chloro-6-pyrazol-1-yl-1,3,5-triazin-2-yl)amino]propanoate

C11H13ClN6O2 — CID 62864276

IUPACethyl 2-[(4-chloro-6-pyrazol-1-yl-1,3,5-triazin-2-yl)amino]propanoate
SMILESCCOC(=O)C(C)Nc1nc(Cl)nc(-n2cccn2)n1
InChIInChI=1S/C11H13ClN6O2/c1-3-20-8(19)7(2)14-10-15-9(12)16-11(17-10)18-6-4-5-13-18/h4-7H,3H2,1-2H3,(H,14,15,16,17)
InChIKeyBQOFARDZKFJGQU-UHFFFAOYSA-N
MW296.72 g/mol
LogP1.07
Rot. Bonds5

About ethyl 2-[(4-chloro-6-pyrazol-1-yl-1,3,5-triazin-2-yl)amino]propanoate

ethyl 2-[(4-chloro-6-pyrazol-1-yl-1,3,5-triazin-2-yl)amino]propanoate (PubChem CID 62864276) has the molecular formula C11H13ClN6O2 and a molecular weight of 296.72 g/mol. Its IUPAC name is ethyl 2-[(4-chloro-6-pyrazol-1-yl-1,3,5-triazin-2-yl)amino]propanoate.

Molecular Properties

Compound Nameethyl 2-[(4-chloro-6-pyrazol-1-yl-1,3,5-triazin-2-yl)amino]propanoate
PubChem CID62864276
Molecular FormulaC11H13ClN6O2
Molecular Weight296.72 g/mol
Exact Mass296.08
IUPAC Nameethyl 2-[(4-chloro-6-pyrazol-1-yl-1,3,5-triazin-2-yl)amino]propanoate
SMILESCCOC(=O)C(C)Nc1nc(Cl)nc(-n2cccn2)n1
InChIInChI=1S/C11H13ClN6O2/c1-3-20-8(19)7(2)14-10-15-9(12)16-11(17-10)18-6-4-5-13-18/h4-7H,3H2,1-2H3,(H,14,15,16,17)
InChIKeyBQOFARDZKFJGQU-UHFFFAOYSA-N
XLogP1.07
TPSA94.82 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.72
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(4-chloro-6-pyrazol-1-yl-1,3,5-triazin-2-yl)amino]propanoate?
The IUPAC name of ethyl 2-[(4-chloro-6-pyrazol-1-yl-1,3,5-triazin-2-yl)amino]propanoate (CID 62864276) is ethyl 2-[(4-chloro-6-pyrazol-1-yl-1,3,5-triazin-2-yl)amino]propanoate.
What is the SMILES notation for ethyl 2-[(4-chloro-6-pyrazol-1-yl-1,3,5-triazin-2-yl)amino]propanoate?
The canonical SMILES for ethyl 2-[(4-chloro-6-pyrazol-1-yl-1,3,5-triazin-2-yl)amino]propanoate is CCOC(=O)C(C)Nc1nc(Cl)nc(-n2cccn2)n1.
What is the InChIKey of ethyl 2-[(4-chloro-6-pyrazol-1-yl-1,3,5-triazin-2-yl)amino]propanoate?
The InChIKey is BQOFARDZKFJGQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClN6O2/c1-3-20-8(19)7(2)14-10-15-9(12)16-11(17-10)18-6-4-5-13-18/h4-7H,3H2,1-2H3,(H,14,15,16,17).
What are the key properties of ethyl 2-[(4-chloro-6-pyrazol-1-yl-1,3,5-triazin-2-yl)amino]propanoate?
ethyl 2-[(4-chloro-6-pyrazol-1-yl-1,3,5-triazin-2-yl)amino]propanoate has a molecular weight of 296.72 g/mol, XLogP of 1.07, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(4-chloro-6-pyrazol-1-yl-1,3,5-triazin-2-yl)amino]propanoate is sourced from PubChem (CID 62864276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).