ethyl 2-[5-methyl-2-(4-methylphenyl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl]acetate

C18H19N3O3 — CID 753216

IUPACethyl 2-[5-methyl-2-(4-methylphenyl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl]acetate
SMILESCCOC(=O)Cc1c(C)nc2cc(-c3ccc(C)cc3)[nH]n2c1=O
InChIInChI=1S/C18H19N3O3/c1-4-24-17(22)9-14-12(3)19-16-10-15(20-21(16)18(14)23)13-7-5-11(2)6-8-13/h5-8,10,20H,4,9H2,1-3H3
InChIKeyRHTQFXCILLIJQC-UHFFFAOYSA-N
MW325.37 g/mol
LogP2.41
Rot. Bonds4

About ethyl 2-[5-methyl-2-(4-methylphenyl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl]acetate

ethyl 2-[5-methyl-2-(4-methylphenyl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl]acetate (PubChem CID 753216) has the molecular formula C18H19N3O3 and a molecular weight of 325.37 g/mol. Its IUPAC name is ethyl 2-[5-methyl-2-(4-methylphenyl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[5-methyl-2-(4-methylphenyl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl]acetate
PubChem CID753216
Molecular FormulaC18H19N3O3
Molecular Weight325.37 g/mol
Exact Mass325.14
IUPAC Nameethyl 2-[5-methyl-2-(4-methylphenyl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl]acetate
SMILESCCOC(=O)Cc1c(C)nc2cc(-c3ccc(C)cc3)[nH]n2c1=O
InChIInChI=1S/C18H19N3O3/c1-4-24-17(22)9-14-12(3)19-16-10-15(20-21(16)18(14)23)13-7-5-11(2)6-8-13/h5-8,10,20H,4,9H2,1-3H3
InChIKeyRHTQFXCILLIJQC-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-[5-methyl-2-(4-methylphenyl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl]acetate?
The IUPAC name of ethyl 2-[5-methyl-2-(4-methylphenyl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl]acetate (CID 753216) is ethyl 2-[5-methyl-2-(4-methylphenyl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl]acetate.
What is the SMILES notation for ethyl 2-[5-methyl-2-(4-methylphenyl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl]acetate?
The canonical SMILES for ethyl 2-[5-methyl-2-(4-methylphenyl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl]acetate is CCOC(=O)Cc1c(C)nc2cc(-c3ccc(C)cc3)[nH]n2c1=O.
What is the InChIKey of ethyl 2-[5-methyl-2-(4-methylphenyl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl]acetate?
The InChIKey is RHTQFXCILLIJQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O3/c1-4-24-17(22)9-14-12(3)19-16-10-15(20-21(16)18(14)23)13-7-5-11(2)6-8-13/h5-8,10,20H,4,9H2,1-3H3.
What are the key properties of ethyl 2-[5-methyl-2-(4-methylphenyl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl]acetate?
ethyl 2-[5-methyl-2-(4-methylphenyl)-7-oxo-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-[5-methyl-2-(4-methylphenyl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl]acetate is sourced from PubChem (CID 753216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).