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

C17H17N3O3 — CID 655077

IUPACethyl 2-(5-methyl-7-oxo-3-phenyl-1H-pyrazolo[1,5-a]pyrimidin-6-yl)acetate
SMILESCCOC(=O)Cc1c(C)nc2c(-c3ccccc3)c[nH]n2c1=O
InChIInChI=1S/C17H17N3O3/c1-3-23-15(21)9-13-11(2)19-16-14(10-18-20(16)17(13)22)12-7-5-4-6-8-12/h4-8,10,18H,3,9H2,1-2H3
InChIKeyBAQQCUVSPQDEMB-UHFFFAOYSA-N
MW311.34 g/mol
LogP2.10
Rot. Bonds4

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

ethyl 2-(5-methyl-7-oxo-3-phenyl-1H-pyrazolo[1,5-a]pyrimidin-6-yl)acetate (PubChem CID 655077) has the molecular formula C17H17N3O3 and a molecular weight of 311.34 g/mol. Its IUPAC name is ethyl 2-(5-methyl-7-oxo-3-phenyl-1H-pyrazolo[1,5-a]pyrimidin-6-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(5-methyl-7-oxo-3-phenyl-1H-pyrazolo[1,5-a]pyrimidin-6-yl)acetate
PubChem CID655077
Molecular FormulaC17H17N3O3
Molecular Weight311.34 g/mol
Exact Mass311.13
IUPAC Nameethyl 2-(5-methyl-7-oxo-3-phenyl-1H-pyrazolo[1,5-a]pyrimidin-6-yl)acetate
SMILESCCOC(=O)Cc1c(C)nc2c(-c3ccccc3)c[nH]n2c1=O
InChIInChI=1S/C17H17N3O3/c1-3-23-15(21)9-13-11(2)19-16-14(10-18-20(16)17(13)22)12-7-5-4-6-8-12/h4-8,10,18H,3,9H2,1-2H3
InChIKeyBAQQCUVSPQDEMB-UHFFFAOYSA-N
XLogP2.10
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.34
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(5-methyl-7-oxo-3-phenyl-1H-pyrazolo[1,5-a]pyrimidin-6-yl)acetate?
The IUPAC name of ethyl 2-(5-methyl-7-oxo-3-phenyl-1H-pyrazolo[1,5-a]pyrimidin-6-yl)acetate (CID 655077) is ethyl 2-(5-methyl-7-oxo-3-phenyl-1H-pyrazolo[1,5-a]pyrimidin-6-yl)acetate.
What is the SMILES notation for ethyl 2-(5-methyl-7-oxo-3-phenyl-1H-pyrazolo[1,5-a]pyrimidin-6-yl)acetate?
The canonical SMILES for ethyl 2-(5-methyl-7-oxo-3-phenyl-1H-pyrazolo[1,5-a]pyrimidin-6-yl)acetate is CCOC(=O)Cc1c(C)nc2c(-c3ccccc3)c[nH]n2c1=O.
What is the InChIKey of ethyl 2-(5-methyl-7-oxo-3-phenyl-1H-pyrazolo[1,5-a]pyrimidin-6-yl)acetate?
The InChIKey is BAQQCUVSPQDEMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O3/c1-3-23-15(21)9-13-11(2)19-16-14(10-18-20(16)17(13)22)12-7-5-4-6-8-12/h4-8,10,18H,3,9H2,1-2H3.
What are the key properties of ethyl 2-(5-methyl-7-oxo-3-phenyl-1H-pyrazolo[1,5-a]pyrimidin-6-yl)acetate?
ethyl 2-(5-methyl-7-oxo-3-phenyl-1H-pyrazolo[1,5-a]pyrimidin-6-yl)acetate has a molecular weight of 311.34 g/mol, XLogP of 2.10, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(5-methyl-7-oxo-3-phenyl-1H-pyrazolo[1,5-a]pyrimidin-6-yl)acetate is sourced from PubChem (CID 655077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).