methyl (2S)-3-(3,7-dimethylpyrazolo[1,5-a]pyrimidin-5-yl)-2-methylpropanoate

C13H17N3O2 — CID 71058350

IUPACmethyl (2S)-3-(3,7-dimethylpyrazolo[1,5-a]pyrimidin-5-yl)-2-methylpropanoate
SMILESCOC(=O)[C@@H](C)Cc1cc(C)n2ncc(C)c2n1
InChIInChI=1S/C13H17N3O2/c1-8(13(17)18-4)5-11-6-10(3)16-12(15-11)9(2)7-14-16/h6-8H,5H2,1-4H3/t8-/m0/s1
InChIKeyZHCQGWPFBQMQIH-QMMMGPOBSA-N
MW247.30 g/mol
LogP1.70
Rot. Bonds3

About methyl (2S)-3-(3,7-dimethylpyrazolo[1,5-a]pyrimidin-5-yl)-2-methylpropanoate

methyl (2S)-3-(3,7-dimethylpyrazolo[1,5-a]pyrimidin-5-yl)-2-methylpropanoate (PubChem CID 71058350) has the molecular formula C13H17N3O2 and a molecular weight of 247.30 g/mol. Its IUPAC name is methyl (2S)-3-(3,7-dimethylpyrazolo[1,5-a]pyrimidin-5-yl)-2-methylpropanoate.

Molecular Properties

Compound Namemethyl (2S)-3-(3,7-dimethylpyrazolo[1,5-a]pyrimidin-5-yl)-2-methylpropanoate
PubChem CID71058350
Molecular FormulaC13H17N3O2
Molecular Weight247.30 g/mol
Exact Mass247.13
IUPAC Namemethyl (2S)-3-(3,7-dimethylpyrazolo[1,5-a]pyrimidin-5-yl)-2-methylpropanoate
SMILESCOC(=O)[C@@H](C)Cc1cc(C)n2ncc(C)c2n1
InChIInChI=1S/C13H17N3O2/c1-8(13(17)18-4)5-11-6-10(3)16-12(15-11)9(2)7-14-16/h6-8H,5H2,1-4H3/t8-/m0/s1
InChIKeyZHCQGWPFBQMQIH-QMMMGPOBSA-N
XLogP1.70
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.30
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-(3,7-dimethylpyrazolo[1,5-a]pyrimidin-5-yl)-2-methylpropanoate?
The IUPAC name of methyl (2S)-3-(3,7-dimethylpyrazolo[1,5-a]pyrimidin-5-yl)-2-methylpropanoate (CID 71058350) is methyl (2S)-3-(3,7-dimethylpyrazolo[1,5-a]pyrimidin-5-yl)-2-methylpropanoate.
What is the SMILES notation for methyl (2S)-3-(3,7-dimethylpyrazolo[1,5-a]pyrimidin-5-yl)-2-methylpropanoate?
The canonical SMILES for methyl (2S)-3-(3,7-dimethylpyrazolo[1,5-a]pyrimidin-5-yl)-2-methylpropanoate is COC(=O)[C@@H](C)Cc1cc(C)n2ncc(C)c2n1.
What is the InChIKey of methyl (2S)-3-(3,7-dimethylpyrazolo[1,5-a]pyrimidin-5-yl)-2-methylpropanoate?
The InChIKey is ZHCQGWPFBQMQIH-QMMMGPOBSA-N. The full InChI is InChI=1S/C13H17N3O2/c1-8(13(17)18-4)5-11-6-10(3)16-12(15-11)9(2)7-14-16/h6-8H,5H2,1-4H3/t8-/m0/s1.
What are the key properties of methyl (2S)-3-(3,7-dimethylpyrazolo[1,5-a]pyrimidin-5-yl)-2-methylpropanoate?
methyl (2S)-3-(3,7-dimethylpyrazolo[1,5-a]pyrimidin-5-yl)-2-methylpropanoate has a molecular weight of 247.30 g/mol, XLogP of 1.70, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-(3,7-dimethylpyrazolo[1,5-a]pyrimidin-5-yl)-2-methylpropanoate is sourced from PubChem (CID 71058350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).