3-[2-(4-bromophenyl)-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl]propanoic acid

C17H16BrN3O2 — CID 131632913

IUPAC3-[2-(4-bromophenyl)-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl]propanoic acid
SMILESCc1nc2cc(-c3ccc(Br)cc3)nn2c(C)c1CCC(=O)O
InChIInChI=1S/C17H16BrN3O2/c1-10-14(7-8-17(22)23)11(2)21-16(19-10)9-15(20-21)12-3-5-13(18)6-4-12/h3-6,9H,7-8H2,1-2H3,(H,22,23)
InChIKeySJELVUFWTXHLTJ-UHFFFAOYSA-N
MW374.24 g/mol
LogP3.79
Rot. Bonds4

About 3-[2-(4-bromophenyl)-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl]propanoic acid

3-[2-(4-bromophenyl)-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl]propanoic acid (PubChem CID 131632913) has the molecular formula C17H16BrN3O2 and a molecular weight of 374.24 g/mol. Its IUPAC name is 3-[2-(4-bromophenyl)-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl]propanoic acid.

Molecular Properties

Compound Name3-[2-(4-bromophenyl)-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl]propanoic acid
PubChem CID131632913
Molecular FormulaC17H16BrN3O2
Molecular Weight374.24 g/mol
Exact Mass373.04
IUPAC Name3-[2-(4-bromophenyl)-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl]propanoic acid
SMILESCc1nc2cc(-c3ccc(Br)cc3)nn2c(C)c1CCC(=O)O
InChIInChI=1S/C17H16BrN3O2/c1-10-14(7-8-17(22)23)11(2)21-16(19-10)9-15(20-21)12-3-5-13(18)6-4-12/h3-6,9H,7-8H2,1-2H3,(H,22,23)
InChIKeySJELVUFWTXHLTJ-UHFFFAOYSA-N
XLogP3.79
TPSA67.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.24
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-bromophenyl)-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl]propanoic acid?
The IUPAC name of 3-[2-(4-bromophenyl)-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl]propanoic acid (CID 131632913) is 3-[2-(4-bromophenyl)-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl]propanoic acid.
What is the SMILES notation for 3-[2-(4-bromophenyl)-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl]propanoic acid?
The canonical SMILES for 3-[2-(4-bromophenyl)-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl]propanoic acid is Cc1nc2cc(-c3ccc(Br)cc3)nn2c(C)c1CCC(=O)O.
What is the InChIKey of 3-[2-(4-bromophenyl)-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl]propanoic acid?
The InChIKey is SJELVUFWTXHLTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrN3O2/c1-10-14(7-8-17(22)23)11(2)21-16(19-10)9-15(20-21)12-3-5-13(18)6-4-12/h3-6,9H,7-8H2,1-2H3,(H,22,23).
What are the key properties of 3-[2-(4-bromophenyl)-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl]propanoic acid?
3-[2-(4-bromophenyl)-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl]propanoic acid has a molecular weight of 374.24 g/mol, XLogP of 3.79, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-bromophenyl)-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl]propanoic acid is sourced from PubChem (CID 131632913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).