2-(oxan-4-yl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-6-carboxylic acid

C12H13N3O4 — CID 175125088

IUPAC2-(oxan-4-yl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-6-carboxylic acid
SMILESO=C(O)c1cnc2cc(C3CCOCC3)[nH]n2c1=O
InChIInChI=1S/C12H13N3O4/c16-11-8(12(17)18)6-13-10-5-9(14-15(10)11)7-1-3-19-4-2-7/h5-7,14H,1-4H2,(H,17,18)
InChIKeyDEEATZJPIRPNBS-UHFFFAOYSA-N
MW263.25 g/mol
LogP0.61
Rot. Bonds2

About 2-(oxan-4-yl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-6-carboxylic acid

2-(oxan-4-yl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-6-carboxylic acid (PubChem CID 175125088) has the molecular formula C12H13N3O4 and a molecular weight of 263.25 g/mol. Its IUPAC name is 2-(oxan-4-yl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-6-carboxylic acid.

Molecular Properties

Compound Name2-(oxan-4-yl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-6-carboxylic acid
PubChem CID175125088
Molecular FormulaC12H13N3O4
Molecular Weight263.25 g/mol
Exact Mass263.09
IUPAC Name2-(oxan-4-yl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-6-carboxylic acid
SMILESO=C(O)c1cnc2cc(C3CCOCC3)[nH]n2c1=O
InChIInChI=1S/C12H13N3O4/c16-11-8(12(17)18)6-13-10-5-9(14-15(10)11)7-1-3-19-4-2-7/h5-7,14H,1-4H2,(H,17,18)
InChIKeyDEEATZJPIRPNBS-UHFFFAOYSA-N
XLogP0.61
TPSA96.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.25
LogP ≤ 50.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-cyclopropyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-6-carboxylic acid
CID 72204047
2-cyclopentyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-6-carboxylic acid
CID 72204217
2-(cyclopropylmethyl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-6-carboxylic acid
CID 123914471
ethyl 2-(oxan-4-yl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-6-carboxylate
CID 156703980
ethyl 5-methoxy-2-(oxan-4-yl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-6-carboxylate
CID 156704040
5-methoxy-2-(oxan-4-yl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-6-carboxylic acid
CID 175117317
7-(oxan-4-yl)-4-oxo-6H-pyrazolo[5,1-c][1,2,4]triazine-3-carboxylic acid
CID 175125079
2-[2-(oxan-4-yl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl]acetic acid
CID 82271564
5-(oxan-4-yl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
CID 84195116

Frequently Asked Questions

What is the IUPAC name of 2-(oxan-4-yl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-6-carboxylic acid?
The IUPAC name of 2-(oxan-4-yl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-6-carboxylic acid (CID 175125088) is 2-(oxan-4-yl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-6-carboxylic acid.
What is the SMILES notation for 2-(oxan-4-yl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-6-carboxylic acid?
The canonical SMILES for 2-(oxan-4-yl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-6-carboxylic acid is O=C(O)c1cnc2cc(C3CCOCC3)[nH]n2c1=O.
What is the InChIKey of 2-(oxan-4-yl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-6-carboxylic acid?
The InChIKey is DEEATZJPIRPNBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O4/c16-11-8(12(17)18)6-13-10-5-9(14-15(10)11)7-1-3-19-4-2-7/h5-7,14H,1-4H2,(H,17,18).
What are the key properties of 2-(oxan-4-yl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-6-carboxylic acid?
2-(oxan-4-yl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-6-carboxylic acid has a molecular weight of 263.25 g/mol, XLogP of 0.61, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(oxan-4-yl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-6-carboxylic acid is sourced from PubChem (CID 175125088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).