2-(oxan-4-yl)pyrazolo[1,5-a]pyrimidine-3-carbaldehyde

C12H13N3O2 — CID 82271842

IUPAC2-(oxan-4-yl)pyrazolo[1,5-a]pyrimidine-3-carbaldehyde
SMILESO=Cc1c(C2CCOCC2)nn2cccnc12
InChIInChI=1S/C12H13N3O2/c16-8-10-11(9-2-6-17-7-3-9)14-15-5-1-4-13-12(10)15/h1,4-5,8-9H,2-3,6-7H2
InChIKeyKHJILBYPSVMPHH-UHFFFAOYSA-N
MW231.25 g/mol
LogP1.44
Rot. Bonds2

About 2-(oxan-4-yl)pyrazolo[1,5-a]pyrimidine-3-carbaldehyde

2-(oxan-4-yl)pyrazolo[1,5-a]pyrimidine-3-carbaldehyde (PubChem CID 82271842) has the molecular formula C12H13N3O2 and a molecular weight of 231.25 g/mol. Its IUPAC name is 2-(oxan-4-yl)pyrazolo[1,5-a]pyrimidine-3-carbaldehyde.

Molecular Properties

Compound Name2-(oxan-4-yl)pyrazolo[1,5-a]pyrimidine-3-carbaldehyde
PubChem CID82271842
Molecular FormulaC12H13N3O2
Molecular Weight231.25 g/mol
Exact Mass231.10
IUPAC Name2-(oxan-4-yl)pyrazolo[1,5-a]pyrimidine-3-carbaldehyde
SMILESO=Cc1c(C2CCOCC2)nn2cccnc12
InChIInChI=1S/C12H13N3O2/c16-8-10-11(9-2-6-17-7-3-9)14-15-5-1-4-13-12(10)15/h1,4-5,8-9H,2-3,6-7H2
InChIKeyKHJILBYPSVMPHH-UHFFFAOYSA-N
XLogP1.44
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 51.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

7-[1-(Oxan-4-yl)piperidin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 110101013
1-(2-Cyclopropyl-7-methylpyrazolo[1,5-a]pyrimidin-6-yl)ethanone
CID 2819451
Ethyl 7-cyclopropylpyrazolo[1,5-a]pyrimidine-6-carboxylate
CID 50896509
7-Amino-2-cyclopropylpyrazolo[1,5-a]pyrimidine-6-carbaldehyde
CID 58034511
7-Amino-2-cyclobutylpyrazolo[1,5-a]pyrimidine-6-carboxaldehyde
CID 58034540
7-Amino-2-isopropylpyrazolo[1,5-a]pyrimidine-6-carbaldehyde
CID 58034646
6-Bromo-2-(tetrahydro-2H-pyran-4-YL)pyrazolo[1,5-A]pyrimidine
CID 58316710
2-Phenylpyrazolo[1,5-a]pyrimidine-3-carbaldehyde
CID 82271845
2-Cyclopropylpyrazolo[1,5-a]pyrimidine-3-carboxylic acid
CID 82271875
6-Bromo-2-cyclopropylpyrazolo[1,5-a]pyrimidine-3-carboxaldehyde
CID 87771462
5-Propylpyrazolo[1,5-a]pyrimidine-3-carbaldehyde
CID 88188821
5-Ethylpyrazolo[1,5-a]pyrimidine-3-carbaldehyde
CID 91079076

Frequently Asked Questions

What is the IUPAC name of 2-(oxan-4-yl)pyrazolo[1,5-a]pyrimidine-3-carbaldehyde?
The IUPAC name of 2-(oxan-4-yl)pyrazolo[1,5-a]pyrimidine-3-carbaldehyde (CID 82271842) is 2-(oxan-4-yl)pyrazolo[1,5-a]pyrimidine-3-carbaldehyde.
What is the SMILES notation for 2-(oxan-4-yl)pyrazolo[1,5-a]pyrimidine-3-carbaldehyde?
The canonical SMILES for 2-(oxan-4-yl)pyrazolo[1,5-a]pyrimidine-3-carbaldehyde is O=Cc1c(C2CCOCC2)nn2cccnc12.
What is the InChIKey of 2-(oxan-4-yl)pyrazolo[1,5-a]pyrimidine-3-carbaldehyde?
The InChIKey is KHJILBYPSVMPHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O2/c16-8-10-11(9-2-6-17-7-3-9)14-15-5-1-4-13-12(10)15/h1,4-5,8-9H,2-3,6-7H2.
What are the key properties of 2-(oxan-4-yl)pyrazolo[1,5-a]pyrimidine-3-carbaldehyde?
2-(oxan-4-yl)pyrazolo[1,5-a]pyrimidine-3-carbaldehyde has a molecular weight of 231.25 g/mol, XLogP of 1.44, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(oxan-4-yl)pyrazolo[1,5-a]pyrimidine-3-carbaldehyde is sourced from PubChem (CID 82271842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).