5-methyl-3-nitro-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine

C8H5F3N4O2 — CID 595419

IUPAC5-methyl-3-nitro-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine
SMILESCc1cc(C(F)(F)F)n2ncc([N+](=O)[O-])c2n1
InChIInChI=1S/C8H5F3N4O2/c1-4-2-6(8(9,10)11)14-7(13-4)5(3-12-14)15(16)17/h2-3H,1H3
InChIKeyXFTGMPYTZLJIIE-UHFFFAOYSA-N
MW246.15 g/mol
LogP1.96
Rot. Bonds1

About 5-methyl-3-nitro-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine

5-methyl-3-nitro-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine (PubChem CID 595419) has the molecular formula C8H5F3N4O2 and a molecular weight of 246.15 g/mol. Its IUPAC name is 5-methyl-3-nitro-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name5-methyl-3-nitro-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine
PubChem CID595419
Molecular FormulaC8H5F3N4O2
Molecular Weight246.15 g/mol
Exact Mass246.04
IUPAC Name5-methyl-3-nitro-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine
SMILESCc1cc(C(F)(F)F)n2ncc([N+](=O)[O-])c2n1
InChIInChI=1S/C8H5F3N4O2/c1-4-2-6(8(9,10)11)14-7(13-4)5(3-12-14)15(16)17/h2-3H,1H3
InChIKeyXFTGMPYTZLJIIE-UHFFFAOYSA-N
XLogP1.96
TPSA73.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.15
LogP ≤ 51.96
H-Bond Donors ≤ 50
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-methyl-3-nitro-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine?
The IUPAC name of 5-methyl-3-nitro-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine (CID 595419) is 5-methyl-3-nitro-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine.
What is the SMILES notation for 5-methyl-3-nitro-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine?
The canonical SMILES for 5-methyl-3-nitro-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine is Cc1cc(C(F)(F)F)n2ncc([N+](=O)[O-])c2n1.
What is the InChIKey of 5-methyl-3-nitro-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine?
The InChIKey is XFTGMPYTZLJIIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5F3N4O2/c1-4-2-6(8(9,10)11)14-7(13-4)5(3-12-14)15(16)17/h2-3H,1H3.
What are the key properties of 5-methyl-3-nitro-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine?
5-methyl-3-nitro-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine has a molecular weight of 246.15 g/mol, XLogP of 1.96, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-nitro-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine is sourced from PubChem (CID 595419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).