2,4,5-tris(fluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine-3-carbaldehyde

C10H12F3N3O — CID 175994229

IUPAC2,4,5-tris(fluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine-3-carbaldehyde
SMILESO=Cc1c(CF)nn2c1N(CF)C(CF)CC2
InChIInChI=1S/C10H12F3N3O/c11-3-7-1-2-16-10(15(7)6-13)8(5-17)9(4-12)14-16/h5,7H,1-4,6H2
InChIKeyDOGHREBYOIRRDZ-UHFFFAOYSA-N
MW247.22 g/mol
LogP1.64
Rot. Bonds4

About 2,4,5-tris(fluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine-3-carbaldehyde

2,4,5-tris(fluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine-3-carbaldehyde (PubChem CID 175994229) has the molecular formula C10H12F3N3O and a molecular weight of 247.22 g/mol. Its IUPAC name is 2,4,5-tris(fluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine-3-carbaldehyde.

Molecular Properties

Compound Name2,4,5-tris(fluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine-3-carbaldehyde
PubChem CID175994229
Molecular FormulaC10H12F3N3O
Molecular Weight247.22 g/mol
Exact Mass247.09
IUPAC Name2,4,5-tris(fluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine-3-carbaldehyde
SMILESO=Cc1c(CF)nn2c1N(CF)C(CF)CC2
InChIInChI=1S/C10H12F3N3O/c11-3-7-1-2-16-10(15(7)6-13)8(5-17)9(4-12)14-16/h5,7H,1-4,6H2
InChIKeyDOGHREBYOIRRDZ-UHFFFAOYSA-N
XLogP1.64
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.22
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,4,5-tris(fluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine-3-carbaldehyde?
The IUPAC name of 2,4,5-tris(fluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine-3-carbaldehyde (CID 175994229) is 2,4,5-tris(fluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine-3-carbaldehyde.
What is the SMILES notation for 2,4,5-tris(fluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine-3-carbaldehyde?
The canonical SMILES for 2,4,5-tris(fluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine-3-carbaldehyde is O=Cc1c(CF)nn2c1N(CF)C(CF)CC2.
What is the InChIKey of 2,4,5-tris(fluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine-3-carbaldehyde?
The InChIKey is DOGHREBYOIRRDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F3N3O/c11-3-7-1-2-16-10(15(7)6-13)8(5-17)9(4-12)14-16/h5,7H,1-4,6H2.
What are the key properties of 2,4,5-tris(fluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine-3-carbaldehyde?
2,4,5-tris(fluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine-3-carbaldehyde has a molecular weight of 247.22 g/mol, XLogP of 1.64, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,5-tris(fluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine-3-carbaldehyde is sourced from PubChem (CID 175994229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).