ethyl 2-benzyl-3-[(3-bromopyrazolo[1,5-a]pyrimidin-5-yl)amino]propanoate

C18H19BrN4O2 — CID 167837407

IUPACethyl 2-benzyl-3-[(3-bromopyrazolo[1,5-a]pyrimidin-5-yl)amino]propanoate
SMILESCCOC(=O)C(CNc1ccn2ncc(Br)c2n1)Cc1ccccc1
InChIInChI=1S/C18H19BrN4O2/c1-2-25-18(24)14(10-13-6-4-3-5-7-13)11-20-16-8-9-23-17(22-16)15(19)12-21-23/h3-9,12,14H,2,10-11H2,1H3,(H,20,22)
InChIKeyOSBKQTVOUKLVGQ-UHFFFAOYSA-N
MW403.28 g/mol
LogP3.33
Rot. Bonds7

About ethyl 2-benzyl-3-[(3-bromopyrazolo[1,5-a]pyrimidin-5-yl)amino]propanoate

ethyl 2-benzyl-3-[(3-bromopyrazolo[1,5-a]pyrimidin-5-yl)amino]propanoate (PubChem CID 167837407) has the molecular formula C18H19BrN4O2 and a molecular weight of 403.28 g/mol. Its IUPAC name is ethyl 2-benzyl-3-[(3-bromopyrazolo[1,5-a]pyrimidin-5-yl)amino]propanoate.

Molecular Properties

Compound Nameethyl 2-benzyl-3-[(3-bromopyrazolo[1,5-a]pyrimidin-5-yl)amino]propanoate
PubChem CID167837407
Molecular FormulaC18H19BrN4O2
Molecular Weight403.28 g/mol
Exact Mass402.07
IUPAC Nameethyl 2-benzyl-3-[(3-bromopyrazolo[1,5-a]pyrimidin-5-yl)amino]propanoate
SMILESCCOC(=O)C(CNc1ccn2ncc(Br)c2n1)Cc1ccccc1
InChIInChI=1S/C18H19BrN4O2/c1-2-25-18(24)14(10-13-6-4-3-5-7-13)11-20-16-8-9-23-17(22-16)15(19)12-21-23/h3-9,12,14H,2,10-11H2,1H3,(H,20,22)
InChIKeyOSBKQTVOUKLVGQ-UHFFFAOYSA-N
XLogP3.33
TPSA68.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.28
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-benzyl-3-[(3-bromopyrazolo[1,5-a]pyrimidin-5-yl)amino]propanoate?
The IUPAC name of ethyl 2-benzyl-3-[(3-bromopyrazolo[1,5-a]pyrimidin-5-yl)amino]propanoate (CID 167837407) is ethyl 2-benzyl-3-[(3-bromopyrazolo[1,5-a]pyrimidin-5-yl)amino]propanoate.
What is the SMILES notation for ethyl 2-benzyl-3-[(3-bromopyrazolo[1,5-a]pyrimidin-5-yl)amino]propanoate?
The canonical SMILES for ethyl 2-benzyl-3-[(3-bromopyrazolo[1,5-a]pyrimidin-5-yl)amino]propanoate is CCOC(=O)C(CNc1ccn2ncc(Br)c2n1)Cc1ccccc1.
What is the InChIKey of ethyl 2-benzyl-3-[(3-bromopyrazolo[1,5-a]pyrimidin-5-yl)amino]propanoate?
The InChIKey is OSBKQTVOUKLVGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BrN4O2/c1-2-25-18(24)14(10-13-6-4-3-5-7-13)11-20-16-8-9-23-17(22-16)15(19)12-21-23/h3-9,12,14H,2,10-11H2,1H3,(H,20,22).
What are the key properties of ethyl 2-benzyl-3-[(3-bromopyrazolo[1,5-a]pyrimidin-5-yl)amino]propanoate?
ethyl 2-benzyl-3-[(3-bromopyrazolo[1,5-a]pyrimidin-5-yl)amino]propanoate has a molecular weight of 403.28 g/mol, XLogP of 3.33, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-benzyl-3-[(3-bromopyrazolo[1,5-a]pyrimidin-5-yl)amino]propanoate is sourced from PubChem (CID 167837407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).