1,3-benzodioxol-5-amine;5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylic acid

C21H15F3N4O4 — CID 171932564

IUPAC1,3-benzodioxol-5-amine;5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylic acid
SMILESNc1ccc2c(c1)OCO2.O=C(O)c1cc2nc(-c3ccccc3)cc(C(F)(F)F)n2n1
InChIInChI=1S/C14H8F3N3O2.C7H7NO2/c15-14(16,17)11-6-9(8-4-2-1-3-5-8)18-12-7-10(13(21)22)19-20(11)12;8-5-1-2-6-7(3-5)10-4-9-6/h1-7H,(H,21,22);1-3H,4,8H2
InChIKeyFEQNCGNXIQRNTI-UHFFFAOYSA-N
MW444.37 g/mol
LogP4.11
Rot. Bonds2

About 1,3-benzodioxol-5-amine;5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylic acid

1,3-benzodioxol-5-amine;5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylic acid (PubChem CID 171932564) has the molecular formula C21H15F3N4O4 and a molecular weight of 444.37 g/mol. Its IUPAC name is 1,3-benzodioxol-5-amine;5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylic acid.

Molecular Properties

Compound Name1,3-benzodioxol-5-amine;5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylic acid
PubChem CID171932564
Molecular FormulaC21H15F3N4O4
Molecular Weight444.37 g/mol
Exact Mass444.10
IUPAC Name1,3-benzodioxol-5-amine;5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylic acid
SMILESNc1ccc2c(c1)OCO2.O=C(O)c1cc2nc(-c3ccccc3)cc(C(F)(F)F)n2n1
InChIInChI=1S/C14H8F3N3O2.C7H7NO2/c15-14(16,17)11-6-9(8-4-2-1-3-5-8)18-12-7-10(13(21)22)19-20(11)12;8-5-1-2-6-7(3-5)10-4-9-6/h1-7H,(H,21,22);1-3H,4,8H2
InChIKeyFEQNCGNXIQRNTI-UHFFFAOYSA-N
XLogP4.11
TPSA111.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.37
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylic acid
CID 655493
5-(1,3-benzodioxol-5-yl)-N-(4-chlorophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 2979891
5-(1,3-benzodioxol-5-yl)-N-(2,5-dimethylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 15993809
5-(4-ethylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylic acid
CID 4771477
5-(1,3-benzodioxol-5-yl)-N-(2-morpholin-4-ylethyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 1124578
3,4-dihydro-1H-isoquinolin-2-yl-[5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone
CID 1219631
1-(4-aminophenyl)ethanone;5-(furan-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylic acid
CID 162621750
N-(6-acetyl-1,3-benzodioxol-5-yl)-5-(4-methylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 1256736
N-(1,3-benzodioxol-4-yl)-5-(4-bromophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 1111187
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[5-(3,4-dimethylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone
CID 19293275
N-methyl-5-phenyl-N-[4-(trifluoromethoxy)phenyl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 1046455
N-(cyanomethyl)-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 3500033

Frequently Asked Questions

What is the IUPAC name of 1,3-benzodioxol-5-amine;5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylic acid?
The IUPAC name of 1,3-benzodioxol-5-amine;5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylic acid (CID 171932564) is 1,3-benzodioxol-5-amine;5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylic acid.
What is the SMILES notation for 1,3-benzodioxol-5-amine;5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylic acid?
The canonical SMILES for 1,3-benzodioxol-5-amine;5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylic acid is Nc1ccc2c(c1)OCO2.O=C(O)c1cc2nc(-c3ccccc3)cc(C(F)(F)F)n2n1.
What is the InChIKey of 1,3-benzodioxol-5-amine;5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylic acid?
The InChIKey is FEQNCGNXIQRNTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8F3N3O2.C7H7NO2/c15-14(16,17)11-6-9(8-4-2-1-3-5-8)18-12-7-10(13(21)22)19-20(11)12;8-5-1-2-6-7(3-5)10-4-9-6/h1-7H,(H,21,22);1-3H,4,8H2.
What are the key properties of 1,3-benzodioxol-5-amine;5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylic acid?
1,3-benzodioxol-5-amine;5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylic acid has a molecular weight of 444.37 g/mol, XLogP of 4.11, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzodioxol-5-amine;5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylic acid is sourced from PubChem (CID 171932564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).