3-bromo-5-(1-ethylpyrazol-3-yl)-2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-7-carboxylic acid

C13H9BrF3N5O2 — CID 44822400

IUPAC3-bromo-5-(1-ethylpyrazol-3-yl)-2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-7-carboxylic acid
SMILESCCn1ccc(-c2cc(C(=O)O)n3nc(C(F)(F)F)c(Br)c3n2)n1
InChIInChI=1S/C13H9BrF3N5O2/c1-2-21-4-3-6(19-21)7-5-8(12(23)24)22-11(18-7)9(14)10(20-22)13(15,16)17/h3-5H,2H2,1H3,(H,23,24)
InChIKeyIAFLYEAWIRPNAQ-UHFFFAOYSA-N
MW404.15 g/mol
LogP3.09
Rot. Bonds3

About 3-bromo-5-(1-ethylpyrazol-3-yl)-2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-7-carboxylic acid

3-bromo-5-(1-ethylpyrazol-3-yl)-2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-7-carboxylic acid (PubChem CID 44822400) has the molecular formula C13H9BrF3N5O2 and a molecular weight of 404.15 g/mol. Its IUPAC name is 3-bromo-5-(1-ethylpyrazol-3-yl)-2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-7-carboxylic acid.

Molecular Properties

Compound Name3-bromo-5-(1-ethylpyrazol-3-yl)-2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-7-carboxylic acid
PubChem CID44822400
Molecular FormulaC13H9BrF3N5O2
Molecular Weight404.15 g/mol
Exact Mass402.99
IUPAC Name3-bromo-5-(1-ethylpyrazol-3-yl)-2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-7-carboxylic acid
SMILESCCn1ccc(-c2cc(C(=O)O)n3nc(C(F)(F)F)c(Br)c3n2)n1
InChIInChI=1S/C13H9BrF3N5O2/c1-2-21-4-3-6(19-21)7-5-8(12(23)24)22-11(18-7)9(14)10(20-22)13(15,16)17/h3-5H,2H2,1H3,(H,23,24)
InChIKeyIAFLYEAWIRPNAQ-UHFFFAOYSA-N
XLogP3.09
TPSA85.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.15
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-(1-ethylpyrazol-3-yl)-2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-7-carboxylic acid?
The IUPAC name of 3-bromo-5-(1-ethylpyrazol-3-yl)-2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-7-carboxylic acid (CID 44822400) is 3-bromo-5-(1-ethylpyrazol-3-yl)-2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-7-carboxylic acid.
What is the SMILES notation for 3-bromo-5-(1-ethylpyrazol-3-yl)-2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-7-carboxylic acid?
The canonical SMILES for 3-bromo-5-(1-ethylpyrazol-3-yl)-2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-7-carboxylic acid is CCn1ccc(-c2cc(C(=O)O)n3nc(C(F)(F)F)c(Br)c3n2)n1.
What is the InChIKey of 3-bromo-5-(1-ethylpyrazol-3-yl)-2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-7-carboxylic acid?
The InChIKey is IAFLYEAWIRPNAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrF3N5O2/c1-2-21-4-3-6(19-21)7-5-8(12(23)24)22-11(18-7)9(14)10(20-22)13(15,16)17/h3-5H,2H2,1H3,(H,23,24).
What are the key properties of 3-bromo-5-(1-ethylpyrazol-3-yl)-2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-7-carboxylic acid?
3-bromo-5-(1-ethylpyrazol-3-yl)-2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-7-carboxylic acid has a molecular weight of 404.15 g/mol, XLogP of 3.09, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-(1-ethylpyrazol-3-yl)-2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-7-carboxylic acid is sourced from PubChem (CID 44822400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).