9-(trifluoromethyl)-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazoline-2-carbaldehyde

C12H10F3N3O — CID 163993242

IUPAC9-(trifluoromethyl)-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazoline-2-carbaldehyde
SMILESO=Cc1cc2nc3c(c(C(F)(F)F)n2n1)CCCC3
InChIInChI=1S/C12H10F3N3O/c13-12(14,15)11-8-3-1-2-4-9(8)16-10-5-7(6-19)17-18(10)11/h5-6H,1-4H2
InChIKeyWJSALIQKPCOFDA-UHFFFAOYSA-N
MW269.23 g/mol
LogP2.44
Rot. Bonds1

About 9-(trifluoromethyl)-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazoline-2-carbaldehyde

9-(trifluoromethyl)-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazoline-2-carbaldehyde (PubChem CID 163993242) has the molecular formula C12H10F3N3O and a molecular weight of 269.23 g/mol. Its IUPAC name is 9-(trifluoromethyl)-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazoline-2-carbaldehyde.

Molecular Properties

Compound Name9-(trifluoromethyl)-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazoline-2-carbaldehyde
PubChem CID163993242
Molecular FormulaC12H10F3N3O
Molecular Weight269.23 g/mol
Exact Mass269.08
IUPAC Name9-(trifluoromethyl)-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazoline-2-carbaldehyde
SMILESO=Cc1cc2nc3c(c(C(F)(F)F)n2n1)CCCC3
InChIInChI=1S/C12H10F3N3O/c13-12(14,15)11-8-3-1-2-4-9(8)16-10-5-7(6-19)17-18(10)11/h5-6H,1-4H2
InChIKeyWJSALIQKPCOFDA-UHFFFAOYSA-N
XLogP2.44
TPSA47.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.23
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 9-(trifluoromethyl)-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazoline-2-carbaldehyde?
The IUPAC name of 9-(trifluoromethyl)-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazoline-2-carbaldehyde (CID 163993242) is 9-(trifluoromethyl)-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazoline-2-carbaldehyde.
What is the SMILES notation for 9-(trifluoromethyl)-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazoline-2-carbaldehyde?
The canonical SMILES for 9-(trifluoromethyl)-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazoline-2-carbaldehyde is O=Cc1cc2nc3c(c(C(F)(F)F)n2n1)CCCC3.
What is the InChIKey of 9-(trifluoromethyl)-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazoline-2-carbaldehyde?
The InChIKey is WJSALIQKPCOFDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F3N3O/c13-12(14,15)11-8-3-1-2-4-9(8)16-10-5-7(6-19)17-18(10)11/h5-6H,1-4H2.
What are the key properties of 9-(trifluoromethyl)-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazoline-2-carbaldehyde?
9-(trifluoromethyl)-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazoline-2-carbaldehyde has a molecular weight of 269.23 g/mol, XLogP of 2.44, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(trifluoromethyl)-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazoline-2-carbaldehyde is sourced from PubChem (CID 163993242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).