5-methyl-3-nitro-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine

C8H9F3N4O2 — CID 4275264

IUPAC5-methyl-3-nitro-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine
SMILESCC1CC(C(F)(F)F)n2ncc([N+](=O)[O-])c2N1
InChIInChI=1S/C8H9F3N4O2/c1-4-2-6(8(9,10)11)14-7(13-4)5(3-12-14)15(16)17/h3-4,6,13H,2H2,1H3
InChIKeyOUPQCIDUOXGKJX-UHFFFAOYSA-N
MW250.18 g/mol
LogP2.10
Rot. Bonds1

About 5-methyl-3-nitro-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine

5-methyl-3-nitro-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine (PubChem CID 4275264) has the molecular formula C8H9F3N4O2 and a molecular weight of 250.18 g/mol. Its IUPAC name is 5-methyl-3-nitro-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name5-methyl-3-nitro-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine
PubChem CID4275264
Molecular FormulaC8H9F3N4O2
Molecular Weight250.18 g/mol
Exact Mass250.07
IUPAC Name5-methyl-3-nitro-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine
SMILESCC1CC(C(F)(F)F)n2ncc([N+](=O)[O-])c2N1
InChIInChI=1S/C8H9F3N4O2/c1-4-2-6(8(9,10)11)14-7(13-4)5(3-12-14)15(16)17/h3-4,6,13H,2H2,1H3
InChIKeyOUPQCIDUOXGKJX-UHFFFAOYSA-N
XLogP2.10
TPSA72.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.18
LogP ≤ 52.10
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-methyl-3-nitro-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine?
The IUPAC name of 5-methyl-3-nitro-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine (CID 4275264) is 5-methyl-3-nitro-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine.
What is the SMILES notation for 5-methyl-3-nitro-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine?
The canonical SMILES for 5-methyl-3-nitro-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[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)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine?
The InChIKey is OUPQCIDUOXGKJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F3N4O2/c1-4-2-6(8(9,10)11)14-7(13-4)5(3-12-14)15(16)17/h3-4,6,13H,2H2,1H3.
What are the key properties of 5-methyl-3-nitro-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine?
5-methyl-3-nitro-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine has a molecular weight of 250.18 g/mol, XLogP of 2.10, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-nitro-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine is sourced from PubChem (CID 4275264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).