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

C18H19N3O3 — CID 753217

IUPACethyl 2-(2,5-dimethyl-7-oxo-3-phenyl-1H-pyrazolo[1,5-a]pyrimidin-6-yl)acetate
SMILESCCOC(=O)Cc1c(C)nc2c(-c3ccccc3)c(C)[nH]n2c1=O
InChIInChI=1S/C18H19N3O3/c1-4-24-15(22)10-14-11(2)19-17-16(13-8-6-5-7-9-13)12(3)20-21(17)18(14)23/h5-9,20H,4,10H2,1-3H3
InChIKeyJHCKMIKJZMSRBA-UHFFFAOYSA-N
MW325.37 g/mol
LogP2.41
Rot. Bonds4

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

ethyl 2-(2,5-dimethyl-7-oxo-3-phenyl-1H-pyrazolo[1,5-a]pyrimidin-6-yl)acetate (PubChem CID 753217) has the molecular formula C18H19N3O3 and a molecular weight of 325.37 g/mol. Its IUPAC name is ethyl 2-(2,5-dimethyl-7-oxo-3-phenyl-1H-pyrazolo[1,5-a]pyrimidin-6-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(2,5-dimethyl-7-oxo-3-phenyl-1H-pyrazolo[1,5-a]pyrimidin-6-yl)acetate
PubChem CID753217
Molecular FormulaC18H19N3O3
Molecular Weight325.37 g/mol
Exact Mass325.14
IUPAC Nameethyl 2-(2,5-dimethyl-7-oxo-3-phenyl-1H-pyrazolo[1,5-a]pyrimidin-6-yl)acetate
SMILESCCOC(=O)Cc1c(C)nc2c(-c3ccccc3)c(C)[nH]n2c1=O
InChIInChI=1S/C18H19N3O3/c1-4-24-15(22)10-14-11(2)19-17-16(13-8-6-5-7-9-13)12(3)20-21(17)18(14)23/h5-9,20H,4,10H2,1-3H3
InChIKeyJHCKMIKJZMSRBA-UHFFFAOYSA-N
XLogP2.41
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.37
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2,5-dimethyl-7-oxo-3-phenyl-1H-pyrazolo[1,5-a]pyrimidin-6-yl)acetate?
The IUPAC name of ethyl 2-(2,5-dimethyl-7-oxo-3-phenyl-1H-pyrazolo[1,5-a]pyrimidin-6-yl)acetate (CID 753217) is ethyl 2-(2,5-dimethyl-7-oxo-3-phenyl-1H-pyrazolo[1,5-a]pyrimidin-6-yl)acetate.
What is the SMILES notation for ethyl 2-(2,5-dimethyl-7-oxo-3-phenyl-1H-pyrazolo[1,5-a]pyrimidin-6-yl)acetate?
The canonical SMILES for ethyl 2-(2,5-dimethyl-7-oxo-3-phenyl-1H-pyrazolo[1,5-a]pyrimidin-6-yl)acetate is CCOC(=O)Cc1c(C)nc2c(-c3ccccc3)c(C)[nH]n2c1=O.
What is the InChIKey of ethyl 2-(2,5-dimethyl-7-oxo-3-phenyl-1H-pyrazolo[1,5-a]pyrimidin-6-yl)acetate?
The InChIKey is JHCKMIKJZMSRBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O3/c1-4-24-15(22)10-14-11(2)19-17-16(13-8-6-5-7-9-13)12(3)20-21(17)18(14)23/h5-9,20H,4,10H2,1-3H3.
What are the key properties of ethyl 2-(2,5-dimethyl-7-oxo-3-phenyl-1H-pyrazolo[1,5-a]pyrimidin-6-yl)acetate?
ethyl 2-(2,5-dimethyl-7-oxo-3-phenyl-1H-pyrazolo[1,5-a]pyrimidin-6-yl)acetate has a molecular weight of 325.37 g/mol, XLogP of 2.41, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2,5-dimethyl-7-oxo-3-phenyl-1H-pyrazolo[1,5-a]pyrimidin-6-yl)acetate is sourced from PubChem (CID 753217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).