6-[2-methyl-3-(trifluoromethyl)-3,4-dihydropyrazol-5-yl]quinoline-2-carbaldehyde

C15H12F3N3O — CID 89257137

IUPAC6-[2-methyl-3-(trifluoromethyl)-3,4-dihydropyrazol-5-yl]quinoline-2-carbaldehyde
SMILESCN1N=C(c2ccc3nc(C=O)ccc3c2)CC1C(F)(F)F
InChIInChI=1S/C15H12F3N3O/c1-21-14(15(16,17)18)7-13(20-21)10-3-5-12-9(6-10)2-4-11(8-22)19-12/h2-6,8,14H,7H2,1H3
InChIKeyFJEMNMYLIMMXJU-UHFFFAOYSA-N
MW307.28 g/mol
LogP3.02
Rot. Bonds2

About 6-[2-methyl-3-(trifluoromethyl)-3,4-dihydropyrazol-5-yl]quinoline-2-carbaldehyde

6-[2-methyl-3-(trifluoromethyl)-3,4-dihydropyrazol-5-yl]quinoline-2-carbaldehyde (PubChem CID 89257137) has the molecular formula C15H12F3N3O and a molecular weight of 307.28 g/mol. Its IUPAC name is 6-[2-methyl-3-(trifluoromethyl)-3,4-dihydropyrazol-5-yl]quinoline-2-carbaldehyde.

Molecular Properties

Compound Name6-[2-methyl-3-(trifluoromethyl)-3,4-dihydropyrazol-5-yl]quinoline-2-carbaldehyde
PubChem CID89257137
Molecular FormulaC15H12F3N3O
Molecular Weight307.28 g/mol
Exact Mass307.09
IUPAC Name6-[2-methyl-3-(trifluoromethyl)-3,4-dihydropyrazol-5-yl]quinoline-2-carbaldehyde
SMILESCN1N=C(c2ccc3nc(C=O)ccc3c2)CC1C(F)(F)F
InChIInChI=1S/C15H12F3N3O/c1-21-14(15(16,17)18)7-13(20-21)10-3-5-12-9(6-10)2-4-11(8-22)19-12/h2-6,8,14H,7H2,1H3
InChIKeyFJEMNMYLIMMXJU-UHFFFAOYSA-N
XLogP3.02
TPSA45.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.28
LogP ≤ 53.02
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 6-[2-methyl-3-(trifluoromethyl)-3,4-dihydropyrazol-5-yl]quinoline-2-carbaldehyde?
The IUPAC name of 6-[2-methyl-3-(trifluoromethyl)-3,4-dihydropyrazol-5-yl]quinoline-2-carbaldehyde (CID 89257137) is 6-[2-methyl-3-(trifluoromethyl)-3,4-dihydropyrazol-5-yl]quinoline-2-carbaldehyde.
What is the SMILES notation for 6-[2-methyl-3-(trifluoromethyl)-3,4-dihydropyrazol-5-yl]quinoline-2-carbaldehyde?
The canonical SMILES for 6-[2-methyl-3-(trifluoromethyl)-3,4-dihydropyrazol-5-yl]quinoline-2-carbaldehyde is CN1N=C(c2ccc3nc(C=O)ccc3c2)CC1C(F)(F)F.
What is the InChIKey of 6-[2-methyl-3-(trifluoromethyl)-3,4-dihydropyrazol-5-yl]quinoline-2-carbaldehyde?
The InChIKey is FJEMNMYLIMMXJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F3N3O/c1-21-14(15(16,17)18)7-13(20-21)10-3-5-12-9(6-10)2-4-11(8-22)19-12/h2-6,8,14H,7H2,1H3.
What are the key properties of 6-[2-methyl-3-(trifluoromethyl)-3,4-dihydropyrazol-5-yl]quinoline-2-carbaldehyde?
6-[2-methyl-3-(trifluoromethyl)-3,4-dihydropyrazol-5-yl]quinoline-2-carbaldehyde has a molecular weight of 307.28 g/mol, XLogP of 3.02, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-methyl-3-(trifluoromethyl)-3,4-dihydropyrazol-5-yl]quinoline-2-carbaldehyde is sourced from PubChem (CID 89257137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).