ethyl 3,4-dihydroxy-4-pyrazolo[1,5-a]pyrimidin-3-ylbutanoate

C12H15N3O4 — CID 171897558

IUPACethyl 3,4-dihydroxy-4-pyrazolo[1,5-a]pyrimidin-3-ylbutanoate
SMILESCCOC(=O)CC(O)C(O)c1cnn2cccnc12
InChIInChI=1S/C12H15N3O4/c1-2-19-10(17)6-9(16)11(18)8-7-14-15-5-3-4-13-12(8)15/h3-5,7,9,11,16,18H,2,6H2,1H3
InChIKeyNFWKWVPCTOABFI-UHFFFAOYSA-N
MW265.27 g/mol
LogP0.08
Rot. Bonds5

About ethyl 3,4-dihydroxy-4-pyrazolo[1,5-a]pyrimidin-3-ylbutanoate

ethyl 3,4-dihydroxy-4-pyrazolo[1,5-a]pyrimidin-3-ylbutanoate (PubChem CID 171897558) has the molecular formula C12H15N3O4 and a molecular weight of 265.27 g/mol. Its IUPAC name is ethyl 3,4-dihydroxy-4-pyrazolo[1,5-a]pyrimidin-3-ylbutanoate.

Molecular Properties

Compound Nameethyl 3,4-dihydroxy-4-pyrazolo[1,5-a]pyrimidin-3-ylbutanoate
PubChem CID171897558
Molecular FormulaC12H15N3O4
Molecular Weight265.27 g/mol
Exact Mass265.11
IUPAC Nameethyl 3,4-dihydroxy-4-pyrazolo[1,5-a]pyrimidin-3-ylbutanoate
SMILESCCOC(=O)CC(O)C(O)c1cnn2cccnc12
InChIInChI=1S/C12H15N3O4/c1-2-19-10(17)6-9(16)11(18)8-7-14-15-5-3-4-13-12(8)15/h3-5,7,9,11,16,18H,2,6H2,1H3
InChIKeyNFWKWVPCTOABFI-UHFFFAOYSA-N
XLogP0.08
TPSA96.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.27
LogP ≤ 50.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

3-azido-1-pyrazolo[1,5-a]pyrimidin-3-ylpropane-1,2-diol
CID 170826198
ethyl 3,4-dihydroxy-4-(4-pyrazol-1-ylphenyl)butanoate
CID 171898140
ethyl 3,4-dihydroxy-4-[2-(trifluoromethyl)-3-pyridinyl]butanoate
CID 171897786
methyl 4-(5-chloropyrazolo[1,5-a]pyrimidin-3-yl)-3,4-dihydroxybutanoate
CID 171895831
2-[2-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)phenyl]acetic acid
CID 171897691
ethyl 4-(3-chloro-4-pyridinyl)-3,4-dihydroxybutanoate
CID 171896863
ethyl 3,4-dihydroxy-4-isoquinolin-8-ylbutanoate
CID 171897607
ethyl 4-(2-fluoropyrimidin-5-yl)-3,4-dihydroxybutanoate
CID 171896822
ethyl 3,4-dihydroxy-4-(5-hydroxypyrimidin-2-yl)butanoate
CID 171896844
ethyl 3,4-dihydroxy-4-(1-methylpyrazol-4-yl)butanoate
CID 171896783
ethyl 4-(2-amino-5-chloro-3-pyridinyl)-3,4-dihydroxybutanoate
CID 171897021
3-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)pyridine-4-carboxylic acid
CID 171897479

Frequently Asked Questions

What is the IUPAC name of ethyl 3,4-dihydroxy-4-pyrazolo[1,5-a]pyrimidin-3-ylbutanoate?
The IUPAC name of ethyl 3,4-dihydroxy-4-pyrazolo[1,5-a]pyrimidin-3-ylbutanoate (CID 171897558) is ethyl 3,4-dihydroxy-4-pyrazolo[1,5-a]pyrimidin-3-ylbutanoate.
What is the SMILES notation for ethyl 3,4-dihydroxy-4-pyrazolo[1,5-a]pyrimidin-3-ylbutanoate?
The canonical SMILES for ethyl 3,4-dihydroxy-4-pyrazolo[1,5-a]pyrimidin-3-ylbutanoate is CCOC(=O)CC(O)C(O)c1cnn2cccnc12.
What is the InChIKey of ethyl 3,4-dihydroxy-4-pyrazolo[1,5-a]pyrimidin-3-ylbutanoate?
The InChIKey is NFWKWVPCTOABFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O4/c1-2-19-10(17)6-9(16)11(18)8-7-14-15-5-3-4-13-12(8)15/h3-5,7,9,11,16,18H,2,6H2,1H3.
What are the key properties of ethyl 3,4-dihydroxy-4-pyrazolo[1,5-a]pyrimidin-3-ylbutanoate?
ethyl 3,4-dihydroxy-4-pyrazolo[1,5-a]pyrimidin-3-ylbutanoate has a molecular weight of 265.27 g/mol, XLogP of 0.08, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,4-dihydroxy-4-pyrazolo[1,5-a]pyrimidin-3-ylbutanoate is sourced from PubChem (CID 171897558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).