2-(4-bromo-2-fluorophenyl)-7-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidine-5-carboxylic acid

C17H11BrFN5O2 — CID 134430723

IUPAC2-(4-bromo-2-fluorophenyl)-7-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidine-5-carboxylic acid
SMILESCn1cc(-c2cc(C(=O)O)nc3cc(-c4ccc(Br)cc4F)nn23)cn1
InChIInChI=1S/C17H11BrFN5O2/c1-23-8-9(7-20-23)15-5-14(17(25)26)21-16-6-13(22-24(15)16)11-3-2-10(18)4-12(11)19/h2-8H,1H3,(H,25,26)
InChIKeyFCJQDVPOCMUEHR-UHFFFAOYSA-N
MW416.21 g/mol
LogP3.40
Rot. Bonds3

About 2-(4-bromo-2-fluorophenyl)-7-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidine-5-carboxylic acid

2-(4-bromo-2-fluorophenyl)-7-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidine-5-carboxylic acid (PubChem CID 134430723) has the molecular formula C17H11BrFN5O2 and a molecular weight of 416.21 g/mol. Its IUPAC name is 2-(4-bromo-2-fluorophenyl)-7-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name2-(4-bromo-2-fluorophenyl)-7-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidine-5-carboxylic acid
PubChem CID134430723
Molecular FormulaC17H11BrFN5O2
Molecular Weight416.21 g/mol
Exact Mass415.01
IUPAC Name2-(4-bromo-2-fluorophenyl)-7-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidine-5-carboxylic acid
SMILESCn1cc(-c2cc(C(=O)O)nc3cc(-c4ccc(Br)cc4F)nn23)cn1
InChIInChI=1S/C17H11BrFN5O2/c1-23-8-9(7-20-23)15-5-14(17(25)26)21-16-6-13(22-24(15)16)11-3-2-10(18)4-12(11)19/h2-8H,1H3,(H,25,26)
InChIKeyFCJQDVPOCMUEHR-UHFFFAOYSA-N
XLogP3.40
TPSA85.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.21
LogP ≤ 53.40
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-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidine-5-carboxylic acid?
The IUPAC name of 2-(4-bromo-2-fluorophenyl)-7-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidine-5-carboxylic acid (CID 134430723) is 2-(4-bromo-2-fluorophenyl)-7-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidine-5-carboxylic acid.
What is the SMILES notation for 2-(4-bromo-2-fluorophenyl)-7-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidine-5-carboxylic acid?
The canonical SMILES for 2-(4-bromo-2-fluorophenyl)-7-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidine-5-carboxylic acid is Cn1cc(-c2cc(C(=O)O)nc3cc(-c4ccc(Br)cc4F)nn23)cn1.
What is the InChIKey of 2-(4-bromo-2-fluorophenyl)-7-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidine-5-carboxylic acid?
The InChIKey is FCJQDVPOCMUEHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11BrFN5O2/c1-23-8-9(7-20-23)15-5-14(17(25)26)21-16-6-13(22-24(15)16)11-3-2-10(18)4-12(11)19/h2-8H,1H3,(H,25,26).
What are the key properties of 2-(4-bromo-2-fluorophenyl)-7-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidine-5-carboxylic acid?
2-(4-bromo-2-fluorophenyl)-7-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidine-5-carboxylic acid has a molecular weight of 416.21 g/mol, XLogP of 3.40, 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-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 134430723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).