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

C18H19N3O5 — CID 11957198

IUPAC3-[2-(3,5-dimethoxyphenyl)-5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl]propanoic acid
SMILESCOc1cc(OC)cc(-c2cc3nc(C)c(CCC(=O)O)c(=O)n3[nH]2)c1
InChIInChI=1S/C18H19N3O5/c1-10-14(4-5-17(22)23)18(24)21-16(19-10)9-15(20-21)11-6-12(25-2)8-13(7-11)26-3/h6-9,20H,4-5H2,1-3H3,(H,22,23)
InChIKeyUTLJWSRWBCOTQR-UHFFFAOYSA-N
MW357.37 g/mol
LogP2.03
Rot. Bonds6

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

3-[2-(3,5-dimethoxyphenyl)-5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl]propanoic acid (PubChem CID 11957198) has the molecular formula C18H19N3O5 and a molecular weight of 357.37 g/mol. Its IUPAC name is 3-[2-(3,5-dimethoxyphenyl)-5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl]propanoic acid.

Molecular Properties

Compound Name3-[2-(3,5-dimethoxyphenyl)-5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl]propanoic acid
PubChem CID11957198
Molecular FormulaC18H19N3O5
Molecular Weight357.37 g/mol
Exact Mass357.13
IUPAC Name3-[2-(3,5-dimethoxyphenyl)-5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl]propanoic acid
SMILESCOc1cc(OC)cc(-c2cc3nc(C)c(CCC(=O)O)c(=O)n3[nH]2)c1
InChIInChI=1S/C18H19N3O5/c1-10-14(4-5-17(22)23)18(24)21-16(19-10)9-15(20-21)11-6-12(25-2)8-13(7-11)26-3/h6-9,20H,4-5H2,1-3H3,(H,22,23)
InChIKeyUTLJWSRWBCOTQR-UHFFFAOYSA-N
XLogP2.03
TPSA105.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.37
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(3,5-dimethoxyphenyl)-5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl]propanoic acid?
The IUPAC name of 3-[2-(3,5-dimethoxyphenyl)-5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl]propanoic acid (CID 11957198) is 3-[2-(3,5-dimethoxyphenyl)-5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl]propanoic acid.
What is the SMILES notation for 3-[2-(3,5-dimethoxyphenyl)-5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl]propanoic acid?
The canonical SMILES for 3-[2-(3,5-dimethoxyphenyl)-5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl]propanoic acid is COc1cc(OC)cc(-c2cc3nc(C)c(CCC(=O)O)c(=O)n3[nH]2)c1.
What is the InChIKey of 3-[2-(3,5-dimethoxyphenyl)-5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl]propanoic acid?
The InChIKey is UTLJWSRWBCOTQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O5/c1-10-14(4-5-17(22)23)18(24)21-16(19-10)9-15(20-21)11-6-12(25-2)8-13(7-11)26-3/h6-9,20H,4-5H2,1-3H3,(H,22,23).
What are the key properties of 3-[2-(3,5-dimethoxyphenyl)-5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl]propanoic acid?
3-[2-(3,5-dimethoxyphenyl)-5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl]propanoic acid has a molecular weight of 357.37 g/mol, XLogP of 2.03, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3,5-dimethoxyphenyl)-5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl]propanoic acid is sourced from PubChem (CID 11957198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).