2-(furan-2-yl)-5-(3-nitrophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine

C17H9F3N4O3 — CID 2823385

IUPAC2-(furan-2-yl)-5-(3-nitrophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine
SMILESO=[N+]([O-])c1cccc(-c2cc(C(F)(F)F)n3nc(-c4ccco4)cc3n2)c1
InChIInChI=1S/C17H9F3N4O3/c18-17(19,20)15-8-12(10-3-1-4-11(7-10)24(25)26)21-16-9-13(22-23(15)16)14-5-2-6-27-14/h1-9H
InChIKeyCJEHNBGCSGBRQT-UHFFFAOYSA-N
MW374.28 g/mol
LogP4.58
Rot. Bonds3

About 2-(furan-2-yl)-5-(3-nitrophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine

2-(furan-2-yl)-5-(3-nitrophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine (PubChem CID 2823385) has the molecular formula C17H9F3N4O3 and a molecular weight of 374.28 g/mol. Its IUPAC name is 2-(furan-2-yl)-5-(3-nitrophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name2-(furan-2-yl)-5-(3-nitrophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine
PubChem CID2823385
Molecular FormulaC17H9F3N4O3
Molecular Weight374.28 g/mol
Exact Mass374.06
IUPAC Name2-(furan-2-yl)-5-(3-nitrophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine
SMILESO=[N+]([O-])c1cccc(-c2cc(C(F)(F)F)n3nc(-c4ccco4)cc3n2)c1
InChIInChI=1S/C17H9F3N4O3/c18-17(19,20)15-8-12(10-3-1-4-11(7-10)24(25)26)21-16-9-13(22-23(15)16)14-5-2-6-27-14/h1-9H
InChIKeyCJEHNBGCSGBRQT-UHFFFAOYSA-N
XLogP4.58
TPSA86.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.28
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(furan-2-yl)-5-(3-nitrophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine?
The IUPAC name of 2-(furan-2-yl)-5-(3-nitrophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine (CID 2823385) is 2-(furan-2-yl)-5-(3-nitrophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine.
What is the SMILES notation for 2-(furan-2-yl)-5-(3-nitrophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine?
The canonical SMILES for 2-(furan-2-yl)-5-(3-nitrophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine is O=[N+]([O-])c1cccc(-c2cc(C(F)(F)F)n3nc(-c4ccco4)cc3n2)c1.
What is the InChIKey of 2-(furan-2-yl)-5-(3-nitrophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine?
The InChIKey is CJEHNBGCSGBRQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H9F3N4O3/c18-17(19,20)15-8-12(10-3-1-4-11(7-10)24(25)26)21-16-9-13(22-23(15)16)14-5-2-6-27-14/h1-9H.
What are the key properties of 2-(furan-2-yl)-5-(3-nitrophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine?
2-(furan-2-yl)-5-(3-nitrophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine has a molecular weight of 374.28 g/mol, XLogP of 4.58, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(furan-2-yl)-5-(3-nitrophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine is sourced from PubChem (CID 2823385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).