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

C20H23N3O5 — CID 15991010

IUPACethyl 3-[2-(3,5-dimethoxyphenyl)-5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl]propanoate
SMILESCCOC(=O)CCc1c(C)nc2cc(-c3cc(OC)cc(OC)c3)[nH]n2c1=O
InChIInChI=1S/C20H23N3O5/c1-5-28-19(24)7-6-16-12(2)21-18-11-17(22-23(18)20(16)25)13-8-14(26-3)10-15(9-13)27-4/h8-11,22H,5-7H2,1-4H3
InChIKeyXIPNXECWEGMGON-UHFFFAOYSA-N
MW385.42 g/mol
LogP2.51
Rot. Bonds7

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

ethyl 3-[2-(3,5-dimethoxyphenyl)-5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl]propanoate (PubChem CID 15991010) has the molecular formula C20H23N3O5 and a molecular weight of 385.42 g/mol. Its IUPAC name is ethyl 3-[2-(3,5-dimethoxyphenyl)-5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl]propanoate.

Molecular Properties

Compound Nameethyl 3-[2-(3,5-dimethoxyphenyl)-5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl]propanoate
PubChem CID15991010
Molecular FormulaC20H23N3O5
Molecular Weight385.42 g/mol
Exact Mass385.16
IUPAC Nameethyl 3-[2-(3,5-dimethoxyphenyl)-5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl]propanoate
SMILESCCOC(=O)CCc1c(C)nc2cc(-c3cc(OC)cc(OC)c3)[nH]n2c1=O
InChIInChI=1S/C20H23N3O5/c1-5-28-19(24)7-6-16-12(2)21-18-11-17(22-23(18)20(16)25)13-8-14(26-3)10-15(9-13)27-4/h8-11,22H,5-7H2,1-4H3
InChIKeyXIPNXECWEGMGON-UHFFFAOYSA-N
XLogP2.51
TPSA94.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.42
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2-(3,5-dimethoxyphenyl)-5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl]propanoate?
The IUPAC name of ethyl 3-[2-(3,5-dimethoxyphenyl)-5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl]propanoate (CID 15991010) is ethyl 3-[2-(3,5-dimethoxyphenyl)-5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl]propanoate.
What is the SMILES notation for ethyl 3-[2-(3,5-dimethoxyphenyl)-5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl]propanoate?
The canonical SMILES for ethyl 3-[2-(3,5-dimethoxyphenyl)-5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl]propanoate is CCOC(=O)CCc1c(C)nc2cc(-c3cc(OC)cc(OC)c3)[nH]n2c1=O.
What is the InChIKey of ethyl 3-[2-(3,5-dimethoxyphenyl)-5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl]propanoate?
The InChIKey is XIPNXECWEGMGON-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O5/c1-5-28-19(24)7-6-16-12(2)21-18-11-17(22-23(18)20(16)25)13-8-14(26-3)10-15(9-13)27-4/h8-11,22H,5-7H2,1-4H3.
What are the key properties of ethyl 3-[2-(3,5-dimethoxyphenyl)-5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl]propanoate?
ethyl 3-[2-(3,5-dimethoxyphenyl)-5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl]propanoate has a molecular weight of 385.42 g/mol, XLogP of 2.51, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[2-(3,5-dimethoxyphenyl)-5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl]propanoate is sourced from PubChem (CID 15991010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).