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

C15H7F6N3O2 — CID 1259793

IUPAC5-(4-fluorophenyl)-7-(1,1,2,2,2-pentafluoroethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylic acid
SMILESO=C(O)c1cc2nc(-c3ccc(F)cc3)cc(C(F)(F)C(F)(F)F)n2n1
InChIInChI=1S/C15H7F6N3O2/c16-8-3-1-7(2-4-8)9-5-11(14(17,18)15(19,20)21)24-12(22-9)6-10(23-24)13(25)26/h1-6H,(H,25,26)
InChIKeyJOILSEHAHMRFOW-UHFFFAOYSA-N
MW375.23 g/mol
LogP3.89
Rot. Bonds3

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

5-(4-fluorophenyl)-7-(1,1,2,2,2-pentafluoroethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylic acid (PubChem CID 1259793) has the molecular formula C15H7F6N3O2 and a molecular weight of 375.23 g/mol. Its IUPAC name is 5-(4-fluorophenyl)-7-(1,1,2,2,2-pentafluoroethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylic acid.

Molecular Properties

Compound Name5-(4-fluorophenyl)-7-(1,1,2,2,2-pentafluoroethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylic acid
PubChem CID1259793
Molecular FormulaC15H7F6N3O2
Molecular Weight375.23 g/mol
Exact Mass375.04
IUPAC Name5-(4-fluorophenyl)-7-(1,1,2,2,2-pentafluoroethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylic acid
SMILESO=C(O)c1cc2nc(-c3ccc(F)cc3)cc(C(F)(F)C(F)(F)F)n2n1
InChIInChI=1S/C15H7F6N3O2/c16-8-3-1-7(2-4-8)9-5-11(14(17,18)15(19,20)21)24-12(22-9)6-10(23-24)13(25)26/h1-6H,(H,25,26)
InChIKeyJOILSEHAHMRFOW-UHFFFAOYSA-N
XLogP3.89
TPSA67.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.23
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

5,7-Diphenylpyrazolo[1,5-a]pyrimidine-2-carboxylic acid
CID 771943
5-Phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylic acid
CID 655493
7-(4-Fluorophenyl)pyrazolo(1,5-a)pyrimidine-2-carboxylic acid
CID 4775471
5-Cyclopropyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylic acid
CID 845435
Methyl 7-methyl-5-phenylpyrazolo[1,5-a]pyrimidine-2-carboxylate
CID 771929
7-(Trifluoromethyl)-5,6-dihydrobenzo[h]pyrazolo[5,1-b]quinazoline-10-carboxylic acid
CID 781446
1-(4-Fluorophenyl)-3-isopropyl-6-methyl-1H-pyrazolo[3,4-b]pyridine-4-carboxylic acid
CID 25247546
2-Methyl-3-(2-methyl-3-(trifluoromethyl)benzyl)-5-morpholinopyrazolo[1,5-a]pyrimidine-7-carboxylic acid
CID 56927258
2-(5-(2,4-difluorophenyl)-1H-pyrazol-1-yl)isonicotinic acid
CID 76901615
2-(5-(3,4-difluorophenyl)-1H-pyrazol-1-yl)isonicotinic acid
CID 90205111
Ethyl 7-methyl-5-phenylpyrazolo[1,5-a]pyrimidine-2-carboxylate
CID 777816
9-(trifluoromethyl)-5H,6H,7H,8H-pyrazolo[3,2-b]quinazoline-2-carboxylic acid
CID 845265

Frequently Asked Questions

What is the IUPAC name of 5-(4-fluorophenyl)-7-(1,1,2,2,2-pentafluoroethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylic acid?
The IUPAC name of 5-(4-fluorophenyl)-7-(1,1,2,2,2-pentafluoroethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylic acid (CID 1259793) is 5-(4-fluorophenyl)-7-(1,1,2,2,2-pentafluoroethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylic acid.
What is the SMILES notation for 5-(4-fluorophenyl)-7-(1,1,2,2,2-pentafluoroethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylic acid?
The canonical SMILES for 5-(4-fluorophenyl)-7-(1,1,2,2,2-pentafluoroethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylic acid is O=C(O)c1cc2nc(-c3ccc(F)cc3)cc(C(F)(F)C(F)(F)F)n2n1.
What is the InChIKey of 5-(4-fluorophenyl)-7-(1,1,2,2,2-pentafluoroethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylic acid?
The InChIKey is JOILSEHAHMRFOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H7F6N3O2/c16-8-3-1-7(2-4-8)9-5-11(14(17,18)15(19,20)21)24-12(22-9)6-10(23-24)13(25)26/h1-6H,(H,25,26).
What are the key properties of 5-(4-fluorophenyl)-7-(1,1,2,2,2-pentafluoroethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylic acid?
5-(4-fluorophenyl)-7-(1,1,2,2,2-pentafluoroethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylic acid has a molecular weight of 375.23 g/mol, XLogP of 3.89, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-fluorophenyl)-7-(1,1,2,2,2-pentafluoroethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylic acid is sourced from PubChem (CID 1259793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).