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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Related Compounds

5-(1-ethylpyrazol-3-yl)-2-methyl-3-phenylpyrazolo[1,5-a]pyrimidine-7-carboxylic acid
CID 19916230
3-chloro-5-(1-ethylpyrazol-3-yl)pyrazolo[1,5-a]pyrimidine-7-carboxylic acid
CID 29091407
methyl 4-(1-ethylpyrazol-3-yl)-13-methyl-11-(trifluoromethyl)-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene-6-carboxylate
CID 19916221
4-bromo-5-ethyl-7-methoxy-2-(trifluoromethyl)pyrazolo[1,5-a]pyridine-3-carboxylic acid
CID 67304162
1-ethyl-3-(1-methylpyrazol-3-yl)pyrazole
CID 175388618
3-bromo-5-(5-bromofuran-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylic acid
CID 45034090
2,3-dimethyl-5-propylpyrazolo[1,5-a]pyrimidine-7-carboxylic acid
CID 104617825
4-[[4-bromo-3-(trifluoromethyl)pyrazol-1-yl]methyl]benzoic acid
CID 19620746
N-benzyl-3-bromo-N-methyl-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 4520457
5-(1-ethylpyrazol-3-yl)-2-(methoxymethyl)-3-(4-methylphenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 98132995
1-methyl-3-[4-(trifluoromethyl)phenyl]pyrazole-5-carboxylic acid
CID 13370512
3-bromo-5-(4-bromophenyl)-N-[(4-methoxyphenyl)methyl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 1221193

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).