5-(4-nitrophenyl)-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one

C13H7F3N4O3 — CID 177376176

IUPAC5-(4-nitrophenyl)-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESO=c1cc(-c2ccc([N+](=O)[O-])cc2)nc2cc(C(F)(F)F)[nH]n12
InChIInChI=1S/C13H7F3N4O3/c14-13(15,16)10-6-11-17-9(5-12(21)19(11)18-10)7-1-3-8(4-2-7)20(22)23/h1-6,18H
InChIKeyLWWQDQJWJPLWDG-UHFFFAOYSA-N
MW324.22 g/mol
LogP2.62
Rot. Bonds2

About 5-(4-nitrophenyl)-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one

5-(4-nitrophenyl)-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one (PubChem CID 177376176) has the molecular formula C13H7F3N4O3 and a molecular weight of 324.22 g/mol. Its IUPAC name is 5-(4-nitrophenyl)-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name5-(4-nitrophenyl)-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one
PubChem CID177376176
Molecular FormulaC13H7F3N4O3
Molecular Weight324.22 g/mol
Exact Mass324.05
IUPAC Name5-(4-nitrophenyl)-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESO=c1cc(-c2ccc([N+](=O)[O-])cc2)nc2cc(C(F)(F)F)[nH]n12
InChIInChI=1S/C13H7F3N4O3/c14-13(15,16)10-6-11-17-9(5-12(21)19(11)18-10)7-1-3-8(4-2-7)20(22)23/h1-6,18H
InChIKeyLWWQDQJWJPLWDG-UHFFFAOYSA-N
XLogP2.62
TPSA93.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.22
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 5-(4-nitrophenyl)-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 5-(4-nitrophenyl)-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one (CID 177376176) is 5-(4-nitrophenyl)-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 5-(4-nitrophenyl)-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 5-(4-nitrophenyl)-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one is O=c1cc(-c2ccc([N+](=O)[O-])cc2)nc2cc(C(F)(F)F)[nH]n12.
What is the InChIKey of 5-(4-nitrophenyl)-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The InChIKey is LWWQDQJWJPLWDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7F3N4O3/c14-13(15,16)10-6-11-17-9(5-12(21)19(11)18-10)7-1-3-8(4-2-7)20(22)23/h1-6,18H.
What are the key properties of 5-(4-nitrophenyl)-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one?
5-(4-nitrophenyl)-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one has a molecular weight of 324.22 g/mol, XLogP of 2.62, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-nitrophenyl)-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 177376176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).