2-[(E)-but-2-en-2-yl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-6-carboxylic acid

C11H11N3O3 — CID 123186342

IUPAC2-[(E)-but-2-en-2-yl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-6-carboxylic acid
SMILESC/C=C(\C)c1cc2ncc(C(=O)O)c(=O)n2[nH]1
InChIInChI=1S/C11H11N3O3/c1-3-6(2)8-4-9-12-5-7(11(16)17)10(15)14(9)13-8/h3-5,13H,1-2H3,(H,16,17)/b6-3+
InChIKeyVBLVZXHPVBXTDJ-ZZXKWVIFSA-N
MW233.23 g/mol
LogP1.14
Rot. Bonds2

About 2-[(E)-but-2-en-2-yl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-6-carboxylic acid

2-[(E)-but-2-en-2-yl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-6-carboxylic acid (PubChem CID 123186342) has the molecular formula C11H11N3O3 and a molecular weight of 233.23 g/mol. Its IUPAC name is 2-[(E)-but-2-en-2-yl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-6-carboxylic acid.

Molecular Properties

Compound Name2-[(E)-but-2-en-2-yl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-6-carboxylic acid
PubChem CID123186342
Molecular FormulaC11H11N3O3
Molecular Weight233.23 g/mol
Exact Mass233.08
IUPAC Name2-[(E)-but-2-en-2-yl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-6-carboxylic acid
SMILESC/C=C(\C)c1cc2ncc(C(=O)O)c(=O)n2[nH]1
InChIInChI=1S/C11H11N3O3/c1-3-6(2)8-4-9-12-5-7(11(16)17)10(15)14(9)13-8/h3-5,13H,1-2H3,(H,16,17)/b6-3+
InChIKeyVBLVZXHPVBXTDJ-ZZXKWVIFSA-N
XLogP1.14
TPSA87.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.23
LogP ≤ 51.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-but-2-en-2-yl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-6-carboxylic acid?
The IUPAC name of 2-[(E)-but-2-en-2-yl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-6-carboxylic acid (CID 123186342) is 2-[(E)-but-2-en-2-yl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-6-carboxylic acid.
What is the SMILES notation for 2-[(E)-but-2-en-2-yl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-6-carboxylic acid?
The canonical SMILES for 2-[(E)-but-2-en-2-yl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-6-carboxylic acid is C/C=C(\C)c1cc2ncc(C(=O)O)c(=O)n2[nH]1.
What is the InChIKey of 2-[(E)-but-2-en-2-yl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-6-carboxylic acid?
The InChIKey is VBLVZXHPVBXTDJ-ZZXKWVIFSA-N. The full InChI is InChI=1S/C11H11N3O3/c1-3-6(2)8-4-9-12-5-7(11(16)17)10(15)14(9)13-8/h3-5,13H,1-2H3,(H,16,17)/b6-3+.
What are the key properties of 2-[(E)-but-2-en-2-yl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-6-carboxylic acid?
2-[(E)-but-2-en-2-yl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-6-carboxylic acid has a molecular weight of 233.23 g/mol, XLogP of 1.14, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-but-2-en-2-yl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-6-carboxylic acid is sourced from PubChem (CID 123186342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).