ethyl 7-methyl-5-[(E)-3-oxobut-1-enyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate

C14H15N3O3 — CID 140822148

IUPACethyl 7-methyl-5-[(E)-3-oxobut-1-enyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate
SMILESCCOC(=O)c1cnn2c(C)cc(/C=C/C(C)=O)nc12
InChIInChI=1S/C14H15N3O3/c1-4-20-14(19)12-8-15-17-9(2)7-11(16-13(12)17)6-5-10(3)18/h5-8H,4H2,1-3H3/b6-5+
InChIKeyBQWPARIDXHFJSG-AATRIKPKSA-N
MW273.29 g/mol
LogP1.82
Rot. Bonds4

About ethyl 7-methyl-5-[(E)-3-oxobut-1-enyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate

ethyl 7-methyl-5-[(E)-3-oxobut-1-enyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate (PubChem CID 140822148) has the molecular formula C14H15N3O3 and a molecular weight of 273.29 g/mol. Its IUPAC name is ethyl 7-methyl-5-[(E)-3-oxobut-1-enyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 7-methyl-5-[(E)-3-oxobut-1-enyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate
PubChem CID140822148
Molecular FormulaC14H15N3O3
Molecular Weight273.29 g/mol
Exact Mass273.11
IUPAC Nameethyl 7-methyl-5-[(E)-3-oxobut-1-enyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate
SMILESCCOC(=O)c1cnn2c(C)cc(/C=C/C(C)=O)nc12
InChIInChI=1S/C14H15N3O3/c1-4-20-14(19)12-8-15-17-9(2)7-11(16-13(12)17)6-5-10(3)18/h5-8H,4H2,1-3H3/b6-5+
InChIKeyBQWPARIDXHFJSG-AATRIKPKSA-N
XLogP1.82
TPSA73.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.29
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 7-methyl-5-propanoylpyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 131986687
ethyl 7-methyl-5-phenylpyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 656076
ethyl 7-methyl-5-(6-methyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 131986760
ethyl 7-methyl-5-(2-methyl-1,3-oxazol-4-yl)pyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 131986710
ethyl 5-(C-ethyl-N-hydroxycarbonimidoyl)-7-methylpyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 140822119
ethyl 5-(3-bromophenyl)-7-methylpyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 131986812
ethyl 5-(3-chlorophenyl)-7-methylpyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 131986808
ethyl 5-(3-methoxyphenyl)-7-methylpyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 131986746
ethyl 6-ethyl-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 113225230
ethyl 5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 903864
ethyl 5-[(5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]-1-methylpyrazole-4-carboxylate
CID 19440794
tert-butyl 5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 79496302

Frequently Asked Questions

What is the IUPAC name of ethyl 7-methyl-5-[(E)-3-oxobut-1-enyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate?
The IUPAC name of ethyl 7-methyl-5-[(E)-3-oxobut-1-enyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate (CID 140822148) is ethyl 7-methyl-5-[(E)-3-oxobut-1-enyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate.
What is the SMILES notation for ethyl 7-methyl-5-[(E)-3-oxobut-1-enyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate?
The canonical SMILES for ethyl 7-methyl-5-[(E)-3-oxobut-1-enyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate is CCOC(=O)c1cnn2c(C)cc(/C=C/C(C)=O)nc12.
What is the InChIKey of ethyl 7-methyl-5-[(E)-3-oxobut-1-enyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate?
The InChIKey is BQWPARIDXHFJSG-AATRIKPKSA-N. The full InChI is InChI=1S/C14H15N3O3/c1-4-20-14(19)12-8-15-17-9(2)7-11(16-13(12)17)6-5-10(3)18/h5-8H,4H2,1-3H3/b6-5+.
What are the key properties of ethyl 7-methyl-5-[(E)-3-oxobut-1-enyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate?
ethyl 7-methyl-5-[(E)-3-oxobut-1-enyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate has a molecular weight of 273.29 g/mol, XLogP of 1.82, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-methyl-5-[(E)-3-oxobut-1-enyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate is sourced from PubChem (CID 140822148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).