methyl 2-(2,5-dimethyl-7-oxo-3-phenyl-1H-pyrazolo[1,5-a]pyrimidin-6-yl)acetate

C17H17N3O3 — CID 4737223

IUPACmethyl 2-(2,5-dimethyl-7-oxo-3-phenyl-1H-pyrazolo[1,5-a]pyrimidin-6-yl)acetate
SMILESCOC(=O)Cc1c(C)nc2c(-c3ccccc3)c(C)[nH]n2c1=O
InChIInChI=1S/C17H17N3O3/c1-10-13(9-14(21)23-3)17(22)20-16(18-10)15(11(2)19-20)12-7-5-4-6-8-12/h4-8,19H,9H2,1-3H3
InChIKeyQBDMIAHHVZJCDG-UHFFFAOYSA-N
MW311.34 g/mol
LogP2.02
Rot. Bonds3

About methyl 2-(2,5-dimethyl-7-oxo-3-phenyl-1H-pyrazolo[1,5-a]pyrimidin-6-yl)acetate

methyl 2-(2,5-dimethyl-7-oxo-3-phenyl-1H-pyrazolo[1,5-a]pyrimidin-6-yl)acetate (PubChem CID 4737223) has the molecular formula C17H17N3O3 and a molecular weight of 311.34 g/mol. Its IUPAC name is methyl 2-(2,5-dimethyl-7-oxo-3-phenyl-1H-pyrazolo[1,5-a]pyrimidin-6-yl)acetate.

Molecular Properties

Compound Namemethyl 2-(2,5-dimethyl-7-oxo-3-phenyl-1H-pyrazolo[1,5-a]pyrimidin-6-yl)acetate
PubChem CID4737223
Molecular FormulaC17H17N3O3
Molecular Weight311.34 g/mol
Exact Mass311.13
IUPAC Namemethyl 2-(2,5-dimethyl-7-oxo-3-phenyl-1H-pyrazolo[1,5-a]pyrimidin-6-yl)acetate
SMILESCOC(=O)Cc1c(C)nc2c(-c3ccccc3)c(C)[nH]n2c1=O
InChIInChI=1S/C17H17N3O3/c1-10-13(9-14(21)23-3)17(22)20-16(18-10)15(11(2)19-20)12-7-5-4-6-8-12/h4-8,19H,9H2,1-3H3
InChIKeyQBDMIAHHVZJCDG-UHFFFAOYSA-N
XLogP2.02
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.34
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(2,5-dimethyl-7-oxo-3-phenyl-1H-pyrazolo[1,5-a]pyrimidin-6-yl)acetate?
The IUPAC name of methyl 2-(2,5-dimethyl-7-oxo-3-phenyl-1H-pyrazolo[1,5-a]pyrimidin-6-yl)acetate (CID 4737223) is methyl 2-(2,5-dimethyl-7-oxo-3-phenyl-1H-pyrazolo[1,5-a]pyrimidin-6-yl)acetate.
What is the SMILES notation for methyl 2-(2,5-dimethyl-7-oxo-3-phenyl-1H-pyrazolo[1,5-a]pyrimidin-6-yl)acetate?
The canonical SMILES for methyl 2-(2,5-dimethyl-7-oxo-3-phenyl-1H-pyrazolo[1,5-a]pyrimidin-6-yl)acetate is COC(=O)Cc1c(C)nc2c(-c3ccccc3)c(C)[nH]n2c1=O.
What is the InChIKey of methyl 2-(2,5-dimethyl-7-oxo-3-phenyl-1H-pyrazolo[1,5-a]pyrimidin-6-yl)acetate?
The InChIKey is QBDMIAHHVZJCDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O3/c1-10-13(9-14(21)23-3)17(22)20-16(18-10)15(11(2)19-20)12-7-5-4-6-8-12/h4-8,19H,9H2,1-3H3.
What are the key properties of methyl 2-(2,5-dimethyl-7-oxo-3-phenyl-1H-pyrazolo[1,5-a]pyrimidin-6-yl)acetate?
methyl 2-(2,5-dimethyl-7-oxo-3-phenyl-1H-pyrazolo[1,5-a]pyrimidin-6-yl)acetate has a molecular weight of 311.34 g/mol, XLogP of 2.02, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2,5-dimethyl-7-oxo-3-phenyl-1H-pyrazolo[1,5-a]pyrimidin-6-yl)acetate is sourced from PubChem (CID 4737223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).