2-(4-bromo-2-fluorophenyl)-7-pyrimidin-5-ylpyrazolo[1,5-a]pyrimidine-5-carboxylic acid

C17H9BrFN5O2 — CID 154635405

IUPAC2-(4-bromo-2-fluorophenyl)-7-pyrimidin-5-ylpyrazolo[1,5-a]pyrimidine-5-carboxylic acid
SMILESO=C(O)c1cc(-c2cncnc2)n2nc(-c3ccc(Br)cc3F)cc2n1
InChIInChI=1S/C17H9BrFN5O2/c18-10-1-2-11(12(19)3-10)13-5-16-22-14(17(25)26)4-15(24(16)23-13)9-6-20-8-21-7-9/h1-8H,(H,25,26)
InChIKeyOQPPRWSCXNXMPT-UHFFFAOYSA-N
MW414.19 g/mol
LogP3.45
Rot. Bonds3

About 2-(4-bromo-2-fluorophenyl)-7-pyrimidin-5-ylpyrazolo[1,5-a]pyrimidine-5-carboxylic acid

2-(4-bromo-2-fluorophenyl)-7-pyrimidin-5-ylpyrazolo[1,5-a]pyrimidine-5-carboxylic acid (PubChem CID 154635405) has the molecular formula C17H9BrFN5O2 and a molecular weight of 414.19 g/mol. Its IUPAC name is 2-(4-bromo-2-fluorophenyl)-7-pyrimidin-5-ylpyrazolo[1,5-a]pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name2-(4-bromo-2-fluorophenyl)-7-pyrimidin-5-ylpyrazolo[1,5-a]pyrimidine-5-carboxylic acid
PubChem CID154635405
Molecular FormulaC17H9BrFN5O2
Molecular Weight414.19 g/mol
Exact Mass412.99
IUPAC Name2-(4-bromo-2-fluorophenyl)-7-pyrimidin-5-ylpyrazolo[1,5-a]pyrimidine-5-carboxylic acid
SMILESO=C(O)c1cc(-c2cncnc2)n2nc(-c3ccc(Br)cc3F)cc2n1
InChIInChI=1S/C17H9BrFN5O2/c18-10-1-2-11(12(19)3-10)13-5-16-22-14(17(25)26)4-15(24(16)23-13)9-6-20-8-21-7-9/h1-8H,(H,25,26)
InChIKeyOQPPRWSCXNXMPT-UHFFFAOYSA-N
XLogP3.45
TPSA93.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.19
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-2-fluorophenyl)-7-pyrimidin-5-ylpyrazolo[1,5-a]pyrimidine-5-carboxylic acid?
The IUPAC name of 2-(4-bromo-2-fluorophenyl)-7-pyrimidin-5-ylpyrazolo[1,5-a]pyrimidine-5-carboxylic acid (CID 154635405) is 2-(4-bromo-2-fluorophenyl)-7-pyrimidin-5-ylpyrazolo[1,5-a]pyrimidine-5-carboxylic acid.
What is the SMILES notation for 2-(4-bromo-2-fluorophenyl)-7-pyrimidin-5-ylpyrazolo[1,5-a]pyrimidine-5-carboxylic acid?
The canonical SMILES for 2-(4-bromo-2-fluorophenyl)-7-pyrimidin-5-ylpyrazolo[1,5-a]pyrimidine-5-carboxylic acid is O=C(O)c1cc(-c2cncnc2)n2nc(-c3ccc(Br)cc3F)cc2n1.
What is the InChIKey of 2-(4-bromo-2-fluorophenyl)-7-pyrimidin-5-ylpyrazolo[1,5-a]pyrimidine-5-carboxylic acid?
The InChIKey is OQPPRWSCXNXMPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H9BrFN5O2/c18-10-1-2-11(12(19)3-10)13-5-16-22-14(17(25)26)4-15(24(16)23-13)9-6-20-8-21-7-9/h1-8H,(H,25,26).
What are the key properties of 2-(4-bromo-2-fluorophenyl)-7-pyrimidin-5-ylpyrazolo[1,5-a]pyrimidine-5-carboxylic acid?
2-(4-bromo-2-fluorophenyl)-7-pyrimidin-5-ylpyrazolo[1,5-a]pyrimidine-5-carboxylic acid has a molecular weight of 414.19 g/mol, XLogP of 3.45, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-2-fluorophenyl)-7-pyrimidin-5-ylpyrazolo[1,5-a]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 154635405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).