methyl 3-(2,6-dimethylphenyl)-2-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-5-carboxylate

C17H17N3O3 — CID 137481144

IUPACmethyl 3-(2,6-dimethylphenyl)-2-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-5-carboxylate
SMILESCOC(=O)c1cc(=O)n2[nH]c(C)c(-c3c(C)cccc3C)c2n1
InChIInChI=1S/C17H17N3O3/c1-9-6-5-7-10(2)14(9)15-11(3)19-20-13(21)8-12(17(22)23-4)18-16(15)20/h5-8,19H,1-4H3
InChIKeyOJAWXOCJKZGQHR-UHFFFAOYSA-N
MW311.34 g/mol
LogP2.40
Rot. Bonds2

About methyl 3-(2,6-dimethylphenyl)-2-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-5-carboxylate

methyl 3-(2,6-dimethylphenyl)-2-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-5-carboxylate (PubChem CID 137481144) has the molecular formula C17H17N3O3 and a molecular weight of 311.34 g/mol. Its IUPAC name is methyl 3-(2,6-dimethylphenyl)-2-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl 3-(2,6-dimethylphenyl)-2-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-5-carboxylate
PubChem CID137481144
Molecular FormulaC17H17N3O3
Molecular Weight311.34 g/mol
Exact Mass311.13
IUPAC Namemethyl 3-(2,6-dimethylphenyl)-2-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-5-carboxylate
SMILESCOC(=O)c1cc(=O)n2[nH]c(C)c(-c3c(C)cccc3C)c2n1
InChIInChI=1S/C17H17N3O3/c1-9-6-5-7-10(2)14(9)15-11(3)19-20-13(21)8-12(17(22)23-4)18-16(15)20/h5-8,19H,1-4H3
InChIKeyOJAWXOCJKZGQHR-UHFFFAOYSA-N
XLogP2.40
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.34
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(2,6-dimethylphenyl)-2-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-5-carboxylate?
The IUPAC name of methyl 3-(2,6-dimethylphenyl)-2-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-5-carboxylate (CID 137481144) is methyl 3-(2,6-dimethylphenyl)-2-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-5-carboxylate.
What is the SMILES notation for methyl 3-(2,6-dimethylphenyl)-2-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-5-carboxylate?
The canonical SMILES for methyl 3-(2,6-dimethylphenyl)-2-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-5-carboxylate is COC(=O)c1cc(=O)n2[nH]c(C)c(-c3c(C)cccc3C)c2n1.
What is the InChIKey of methyl 3-(2,6-dimethylphenyl)-2-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-5-carboxylate?
The InChIKey is OJAWXOCJKZGQHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O3/c1-9-6-5-7-10(2)14(9)15-11(3)19-20-13(21)8-12(17(22)23-4)18-16(15)20/h5-8,19H,1-4H3.
What are the key properties of methyl 3-(2,6-dimethylphenyl)-2-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-5-carboxylate?
methyl 3-(2,6-dimethylphenyl)-2-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-5-carboxylate has a molecular weight of 311.34 g/mol, XLogP of 2.40, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2,6-dimethylphenyl)-2-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-5-carboxylate is sourced from PubChem (CID 137481144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).