ethyl 3-[2-(4-chlorophenyl)-5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl]propanoate

C18H18ClN3O3 — CID 651656

IUPACethyl 3-[2-(4-chlorophenyl)-5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl]propanoate
SMILESCCOC(=O)CCc1c(C)nc2cc(-c3ccc(Cl)cc3)[nH]n2c1=O
InChIInChI=1S/C18H18ClN3O3/c1-3-25-17(23)9-8-14-11(2)20-16-10-15(21-22(16)18(14)24)12-4-6-13(19)7-5-12/h4-7,10,21H,3,8-9H2,1-2H3
InChIKeyACKUZDMTGSDOBL-UHFFFAOYSA-N
MW359.81 g/mol
LogP3.15
Rot. Bonds5

About ethyl 3-[2-(4-chlorophenyl)-5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl]propanoate

ethyl 3-[2-(4-chlorophenyl)-5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl]propanoate (PubChem CID 651656) has the molecular formula C18H18ClN3O3 and a molecular weight of 359.81 g/mol. Its IUPAC name is ethyl 3-[2-(4-chlorophenyl)-5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl]propanoate.

Molecular Properties

Compound Nameethyl 3-[2-(4-chlorophenyl)-5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl]propanoate
PubChem CID651656
Molecular FormulaC18H18ClN3O3
Molecular Weight359.81 g/mol
Exact Mass359.10
IUPAC Nameethyl 3-[2-(4-chlorophenyl)-5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl]propanoate
SMILESCCOC(=O)CCc1c(C)nc2cc(-c3ccc(Cl)cc3)[nH]n2c1=O
InChIInChI=1S/C18H18ClN3O3/c1-3-25-17(23)9-8-14-11(2)20-16-10-15(21-22(16)18(14)24)12-4-6-13(19)7-5-12/h4-7,10,21H,3,8-9H2,1-2H3
InChIKeyACKUZDMTGSDOBL-UHFFFAOYSA-N
XLogP3.15
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.81
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2-(4-chlorophenyl)-5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl]propanoate?
The IUPAC name of ethyl 3-[2-(4-chlorophenyl)-5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl]propanoate (CID 651656) is ethyl 3-[2-(4-chlorophenyl)-5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl]propanoate.
What is the SMILES notation for ethyl 3-[2-(4-chlorophenyl)-5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl]propanoate?
The canonical SMILES for ethyl 3-[2-(4-chlorophenyl)-5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl]propanoate is CCOC(=O)CCc1c(C)nc2cc(-c3ccc(Cl)cc3)[nH]n2c1=O.
What is the InChIKey of ethyl 3-[2-(4-chlorophenyl)-5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl]propanoate?
The InChIKey is ACKUZDMTGSDOBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN3O3/c1-3-25-17(23)9-8-14-11(2)20-16-10-15(21-22(16)18(14)24)12-4-6-13(19)7-5-12/h4-7,10,21H,3,8-9H2,1-2H3.
What are the key properties of ethyl 3-[2-(4-chlorophenyl)-5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl]propanoate?
ethyl 3-[2-(4-chlorophenyl)-5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl]propanoate has a molecular weight of 359.81 g/mol, XLogP of 3.15, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[2-(4-chlorophenyl)-5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl]propanoate is sourced from PubChem (CID 651656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).