tert-butyl 6-methyl-5-oxo-4H-pyrazolo[1,5-a]pyrimidine-3-carboxylate

C12H15N3O3 — CID 135741880

IUPACtert-butyl 6-methyl-5-oxo-4H-pyrazolo[1,5-a]pyrimidine-3-carboxylate
SMILESCc1cn2ncc(C(=O)OC(C)(C)C)c2[nH]c1=O
InChIInChI=1S/C12H15N3O3/c1-7-6-15-9(14-10(7)16)8(5-13-15)11(17)18-12(2,3)4/h5-6H,1-4H3,(H,14,16)
InChIKeyQPDBJIIQFAJLMS-UHFFFAOYSA-N
MW249.27 g/mol
LogP1.29
Rot. Bonds1

About tert-butyl 6-methyl-5-oxo-4H-pyrazolo[1,5-a]pyrimidine-3-carboxylate

tert-butyl 6-methyl-5-oxo-4H-pyrazolo[1,5-a]pyrimidine-3-carboxylate (PubChem CID 135741880) has the molecular formula C12H15N3O3 and a molecular weight of 249.27 g/mol. Its IUPAC name is tert-butyl 6-methyl-5-oxo-4H-pyrazolo[1,5-a]pyrimidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-methyl-5-oxo-4H-pyrazolo[1,5-a]pyrimidine-3-carboxylate
PubChem CID135741880
Molecular FormulaC12H15N3O3
Molecular Weight249.27 g/mol
Exact Mass249.11
IUPAC Nametert-butyl 6-methyl-5-oxo-4H-pyrazolo[1,5-a]pyrimidine-3-carboxylate
SMILESCc1cn2ncc(C(=O)OC(C)(C)C)c2[nH]c1=O
InChIInChI=1S/C12H15N3O3/c1-7-6-15-9(14-10(7)16)8(5-13-15)11(17)18-12(2,3)4/h5-6H,1-4H3,(H,14,16)
InChIKeyQPDBJIIQFAJLMS-UHFFFAOYSA-N
XLogP1.29
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 1,5-dimethylpyrazole-4-carboxylate
CID 63897009
tert-butyl 5-azido-6-methylpyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 121361750
tert-butyl pyrazolo[1,5-a]pyrazine-3-carboxylate
CID 103120068
ditert-butyl 2,5-dimethylbenzene-1,4-dicarboxylate
CID 4229880
tert-butyl 2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetate;ethane
CID 144939598
tert-butyl 5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 79496302
tert-butyl 6-oxo-1H-pyridazine-5-carboxylate
CID 123317525
tert-butyl N-(5-methyl-6-oxo-1H-pyrimidin-2-yl)carbamate
CID 91620202
tert-butyl 1-ethylpyrazole-4-carboxylate
CID 175447582
tert-butyl 4,6-dichloro-5-methylpyridine-3-carboxylate
CID 172818314
tert-butyl 5-amino-2,4-dimethylbenzoate
CID 102706046
tert-butyl 1-(2-amino-2-sulfanylethyl)-5-methylpyrazole-4-carboxylate
CID 141377234

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-methyl-5-oxo-4H-pyrazolo[1,5-a]pyrimidine-3-carboxylate?
The IUPAC name of tert-butyl 6-methyl-5-oxo-4H-pyrazolo[1,5-a]pyrimidine-3-carboxylate (CID 135741880) is tert-butyl 6-methyl-5-oxo-4H-pyrazolo[1,5-a]pyrimidine-3-carboxylate.
What is the SMILES notation for tert-butyl 6-methyl-5-oxo-4H-pyrazolo[1,5-a]pyrimidine-3-carboxylate?
The canonical SMILES for tert-butyl 6-methyl-5-oxo-4H-pyrazolo[1,5-a]pyrimidine-3-carboxylate is Cc1cn2ncc(C(=O)OC(C)(C)C)c2[nH]c1=O.
What is the InChIKey of tert-butyl 6-methyl-5-oxo-4H-pyrazolo[1,5-a]pyrimidine-3-carboxylate?
The InChIKey is QPDBJIIQFAJLMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O3/c1-7-6-15-9(14-10(7)16)8(5-13-15)11(17)18-12(2,3)4/h5-6H,1-4H3,(H,14,16).
What are the key properties of tert-butyl 6-methyl-5-oxo-4H-pyrazolo[1,5-a]pyrimidine-3-carboxylate?
tert-butyl 6-methyl-5-oxo-4H-pyrazolo[1,5-a]pyrimidine-3-carboxylate has a molecular weight of 249.27 g/mol, XLogP of 1.29, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-methyl-5-oxo-4H-pyrazolo[1,5-a]pyrimidine-3-carboxylate is sourced from PubChem (CID 135741880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).