ethyl (E)-3-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)but-2-enoate

C13H14N4O3 — CID 19414651

IUPACethyl (E)-3-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)but-2-enoate
SMILESCCOC(=O)/C=C(\C)NC(=O)c1cnn2cccnc12
InChIInChI=1S/C13H14N4O3/c1-3-20-11(18)7-9(2)16-13(19)10-8-15-17-6-4-5-14-12(10)17/h4-8H,3H2,1-2H3,(H,16,19)/b9-7+
InChIKeyUTAGHRLOUCRXBM-VQHVLOKHSA-N
MW274.28 g/mol
LogP0.93
Rot. Bonds4

About ethyl (E)-3-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)but-2-enoate

ethyl (E)-3-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)but-2-enoate (PubChem CID 19414651) has the molecular formula C13H14N4O3 and a molecular weight of 274.28 g/mol. Its IUPAC name is ethyl (E)-3-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)but-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)but-2-enoate
PubChem CID19414651
Molecular FormulaC13H14N4O3
Molecular Weight274.28 g/mol
Exact Mass274.11
IUPAC Nameethyl (E)-3-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)but-2-enoate
SMILESCCOC(=O)/C=C(\C)NC(=O)c1cnn2cccnc12
InChIInChI=1S/C13H14N4O3/c1-3-20-11(18)7-9(2)16-13(19)10-8-15-17-6-4-5-14-12(10)17/h4-8H,3H2,1-2H3,(H,16,19)/b9-7+
InChIKeyUTAGHRLOUCRXBM-VQHVLOKHSA-N
XLogP0.93
TPSA85.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.28
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)but-2-enoate?
The IUPAC name of ethyl (E)-3-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)but-2-enoate (CID 19414651) is ethyl (E)-3-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)but-2-enoate.
What is the SMILES notation for ethyl (E)-3-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)but-2-enoate?
The canonical SMILES for ethyl (E)-3-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)but-2-enoate is CCOC(=O)/C=C(\C)NC(=O)c1cnn2cccnc12.
What is the InChIKey of ethyl (E)-3-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)but-2-enoate?
The InChIKey is UTAGHRLOUCRXBM-VQHVLOKHSA-N. The full InChI is InChI=1S/C13H14N4O3/c1-3-20-11(18)7-9(2)16-13(19)10-8-15-17-6-4-5-14-12(10)17/h4-8H,3H2,1-2H3,(H,16,19)/b9-7+.
What are the key properties of ethyl (E)-3-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)but-2-enoate?
ethyl (E)-3-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)but-2-enoate has a molecular weight of 274.28 g/mol, XLogP of 0.93, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)but-2-enoate is sourced from PubChem (CID 19414651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).