ethyl 5-amino-1-([1]benzofuro[3,2-d]pyrimidin-4-yl)pyrazole-4-carboxylate

C16H13N5O3 — CID 659646

IUPACethyl 5-amino-1-([1]benzofuro[3,2-d]pyrimidin-4-yl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2ncnc3c2oc2ccccc23)c1N
InChIInChI=1S/C16H13N5O3/c1-2-23-16(22)10-7-20-21(14(10)17)15-13-12(18-8-19-15)9-5-3-4-6-11(9)24-13/h3-8H,2,17H2,1H3
InChIKeyZPEIYTGRSAMNLF-UHFFFAOYSA-N
MW323.31 g/mol
LogP2.32
Rot. Bonds3

About ethyl 5-amino-1-([1]benzofuro[3,2-d]pyrimidin-4-yl)pyrazole-4-carboxylate

ethyl 5-amino-1-([1]benzofuro[3,2-d]pyrimidin-4-yl)pyrazole-4-carboxylate (PubChem CID 659646) has the molecular formula C16H13N5O3 and a molecular weight of 323.31 g/mol. Its IUPAC name is ethyl 5-amino-1-([1]benzofuro[3,2-d]pyrimidin-4-yl)pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-amino-1-([1]benzofuro[3,2-d]pyrimidin-4-yl)pyrazole-4-carboxylate
PubChem CID659646
Molecular FormulaC16H13N5O3
Molecular Weight323.31 g/mol
Exact Mass323.10
IUPAC Nameethyl 5-amino-1-([1]benzofuro[3,2-d]pyrimidin-4-yl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2ncnc3c2oc2ccccc23)c1N
InChIInChI=1S/C16H13N5O3/c1-2-23-16(22)10-7-20-21(14(10)17)15-13-12(18-8-19-15)9-5-3-4-6-11(9)24-13/h3-8H,2,17H2,1H3
InChIKeyZPEIYTGRSAMNLF-UHFFFAOYSA-N
XLogP2.32
TPSA109.06 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.31
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-amino-1-([1]benzofuro[3,2-d]pyrimidin-4-yl)pyrazole-4-carboxylate?
The IUPAC name of ethyl 5-amino-1-([1]benzofuro[3,2-d]pyrimidin-4-yl)pyrazole-4-carboxylate (CID 659646) is ethyl 5-amino-1-([1]benzofuro[3,2-d]pyrimidin-4-yl)pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 5-amino-1-([1]benzofuro[3,2-d]pyrimidin-4-yl)pyrazole-4-carboxylate?
The canonical SMILES for ethyl 5-amino-1-([1]benzofuro[3,2-d]pyrimidin-4-yl)pyrazole-4-carboxylate is CCOC(=O)c1cnn(-c2ncnc3c2oc2ccccc23)c1N.
What is the InChIKey of ethyl 5-amino-1-([1]benzofuro[3,2-d]pyrimidin-4-yl)pyrazole-4-carboxylate?
The InChIKey is ZPEIYTGRSAMNLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N5O3/c1-2-23-16(22)10-7-20-21(14(10)17)15-13-12(18-8-19-15)9-5-3-4-6-11(9)24-13/h3-8H,2,17H2,1H3.
What are the key properties of ethyl 5-amino-1-([1]benzofuro[3,2-d]pyrimidin-4-yl)pyrazole-4-carboxylate?
ethyl 5-amino-1-([1]benzofuro[3,2-d]pyrimidin-4-yl)pyrazole-4-carboxylate has a molecular weight of 323.31 g/mol, XLogP of 2.32, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-amino-1-([1]benzofuro[3,2-d]pyrimidin-4-yl)pyrazole-4-carboxylate is sourced from PubChem (CID 659646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).