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

C19H21N3O3 — CID 845863

IUPACethyl 3-[5-methyl-2-(3-methylphenyl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl]propanoate
SMILESCCOC(=O)CCc1c(C)nc2cc(-c3cccc(C)c3)[nH]n2c1=O
InChIInChI=1S/C19H21N3O3/c1-4-25-18(23)9-8-15-13(3)20-17-11-16(21-22(17)19(15)24)14-7-5-6-12(2)10-14/h5-7,10-11,21H,4,8-9H2,1-3H3
InChIKeyXLABGTXHWDDKPB-UHFFFAOYSA-N
MW339.40 g/mol
LogP2.80
Rot. Bonds5

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

ethyl 3-[5-methyl-2-(3-methylphenyl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl]propanoate (PubChem CID 845863) has the molecular formula C19H21N3O3 and a molecular weight of 339.40 g/mol. Its IUPAC name is ethyl 3-[5-methyl-2-(3-methylphenyl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl]propanoate.

Molecular Properties

Compound Nameethyl 3-[5-methyl-2-(3-methylphenyl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl]propanoate
PubChem CID845863
Molecular FormulaC19H21N3O3
Molecular Weight339.40 g/mol
Exact Mass339.16
IUPAC Nameethyl 3-[5-methyl-2-(3-methylphenyl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl]propanoate
SMILESCCOC(=O)CCc1c(C)nc2cc(-c3cccc(C)c3)[nH]n2c1=O
InChIInChI=1S/C19H21N3O3/c1-4-25-18(23)9-8-15-13(3)20-17-11-16(21-22(17)19(15)24)14-7-5-6-12(2)10-14/h5-7,10-11,21H,4,8-9H2,1-3H3
InChIKeyXLABGTXHWDDKPB-UHFFFAOYSA-N
XLogP2.80
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.40
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

6-(2-hydroxyethyl)-2-(3-methoxyphenyl)-5-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 82271735
ethyl 3-[5-methyl-2-[(3-methylphenyl)methylamino]-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoate
CID 23610695
6-(2-aminoethyl)-5-methyl-2-pyridin-3-yl-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 82271828
ethyl 3-(2,7-dimethyl-4-oxopyrido[1,2-a]pyrimidin-3-yl)propanoate
CID 6622036
5,6-dimethyl-2-(3-methylphenyl)-1H-pyrazolo[1,5-a]pyrimidine-7-thione
CID 82270176
2-(4-chlorophenyl)-6-ethyl-5-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 761950
2-(3-chlorophenyl)-5,6-dimethyl-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 784601
3-(5-methyl-7-oxo-2-pyrazin-2-yl-1H-pyrazolo[1,5-a]pyrimidin-6-yl)propanoic acid
CID 82269827
ethyl 3-[2-[(2-ethoxyanilino)methyl]-5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoate
CID 50748906
ethyl 3-[2-(1H-benzimidazol-2-yl)-3-oxo-5-phenyl-1H-pyrazol-4-yl]propanoate
CID 16584269
ethyl 2-[2-(3-methylphenyl)benzimidazol-1-yl]acetate
CID 17000863
(4-methylphenyl)methyl 3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoate
CID 8782985

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[5-methyl-2-(3-methylphenyl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl]propanoate?
The IUPAC name of ethyl 3-[5-methyl-2-(3-methylphenyl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl]propanoate (CID 845863) is ethyl 3-[5-methyl-2-(3-methylphenyl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl]propanoate.
What is the SMILES notation for ethyl 3-[5-methyl-2-(3-methylphenyl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl]propanoate?
The canonical SMILES for ethyl 3-[5-methyl-2-(3-methylphenyl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl]propanoate is CCOC(=O)CCc1c(C)nc2cc(-c3cccc(C)c3)[nH]n2c1=O.
What is the InChIKey of ethyl 3-[5-methyl-2-(3-methylphenyl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl]propanoate?
The InChIKey is XLABGTXHWDDKPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O3/c1-4-25-18(23)9-8-15-13(3)20-17-11-16(21-22(17)19(15)24)14-7-5-6-12(2)10-14/h5-7,10-11,21H,4,8-9H2,1-3H3.
What are the key properties of ethyl 3-[5-methyl-2-(3-methylphenyl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl]propanoate?
ethyl 3-[5-methyl-2-(3-methylphenyl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl]propanoate has a molecular weight of 339.40 g/mol, XLogP of 2.80, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[5-methyl-2-(3-methylphenyl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl]propanoate is sourced from PubChem (CID 845863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).