3-[3-ethoxycarbonyl-2-(3-methoxyphenyl)-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl]propanoic acid

C21H23N3O5 — CID 3242705

IUPAC3-[3-ethoxycarbonyl-2-(3-methoxyphenyl)-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl]propanoic acid
SMILESCCOC(=O)c1c(-c2cccc(OC)c2)nn2c(C)c(CCC(=O)O)c(C)nc12
InChIInChI=1S/C21H23N3O5/c1-5-29-21(27)18-19(14-7-6-8-15(11-14)28-4)23-24-13(3)16(9-10-17(25)26)12(2)22-20(18)24/h6-8,11H,5,9-10H2,1-4H3,(H,25,26)
InChIKeyROCAJMHXRURVSG-UHFFFAOYSA-N
MW397.43 g/mol
LogP3.22
Rot. Bonds7

About 3-[3-ethoxycarbonyl-2-(3-methoxyphenyl)-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl]propanoic acid

3-[3-ethoxycarbonyl-2-(3-methoxyphenyl)-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl]propanoic acid (PubChem CID 3242705) has the molecular formula C21H23N3O5 and a molecular weight of 397.43 g/mol. Its IUPAC name is 3-[3-ethoxycarbonyl-2-(3-methoxyphenyl)-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl]propanoic acid.

Molecular Properties

Compound Name3-[3-ethoxycarbonyl-2-(3-methoxyphenyl)-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl]propanoic acid
PubChem CID3242705
Molecular FormulaC21H23N3O5
Molecular Weight397.43 g/mol
Exact Mass397.16
IUPAC Name3-[3-ethoxycarbonyl-2-(3-methoxyphenyl)-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl]propanoic acid
SMILESCCOC(=O)c1c(-c2cccc(OC)c2)nn2c(C)c(CCC(=O)O)c(C)nc12
InChIInChI=1S/C21H23N3O5/c1-5-29-21(27)18-19(14-7-6-8-15(11-14)28-4)23-24-13(3)16(9-10-17(25)26)12(2)22-20(18)24/h6-8,11H,5,9-10H2,1-4H3,(H,25,26)
InChIKeyROCAJMHXRURVSG-UHFFFAOYSA-N
XLogP3.22
TPSA103.02 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.43
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[3-ethoxycarbonyl-2-(3-methoxyphenyl)-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl]propanoic acid?
The IUPAC name of 3-[3-ethoxycarbonyl-2-(3-methoxyphenyl)-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl]propanoic acid (CID 3242705) is 3-[3-ethoxycarbonyl-2-(3-methoxyphenyl)-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl]propanoic acid.
What is the SMILES notation for 3-[3-ethoxycarbonyl-2-(3-methoxyphenyl)-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl]propanoic acid?
The canonical SMILES for 3-[3-ethoxycarbonyl-2-(3-methoxyphenyl)-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl]propanoic acid is CCOC(=O)c1c(-c2cccc(OC)c2)nn2c(C)c(CCC(=O)O)c(C)nc12.
What is the InChIKey of 3-[3-ethoxycarbonyl-2-(3-methoxyphenyl)-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl]propanoic acid?
The InChIKey is ROCAJMHXRURVSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O5/c1-5-29-21(27)18-19(14-7-6-8-15(11-14)28-4)23-24-13(3)16(9-10-17(25)26)12(2)22-20(18)24/h6-8,11H,5,9-10H2,1-4H3,(H,25,26).
What are the key properties of 3-[3-ethoxycarbonyl-2-(3-methoxyphenyl)-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl]propanoic acid?
3-[3-ethoxycarbonyl-2-(3-methoxyphenyl)-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl]propanoic acid has a molecular weight of 397.43 g/mol, XLogP of 3.22, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-ethoxycarbonyl-2-(3-methoxyphenyl)-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl]propanoic acid is sourced from PubChem (CID 3242705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).