2-(5-pentyl-4-phenyl-3,4-dihydropyrazol-2-yl)-3-(trifluoromethyl)benzaldehyde

C22H23F3N2O — CID 87257327

IUPAC2-(5-pentyl-4-phenyl-3,4-dihydropyrazol-2-yl)-3-(trifluoromethyl)benzaldehyde
SMILESCCCCCC1=NN(c2c(C=O)cccc2C(F)(F)F)CC1c1ccccc1
InChIInChI=1S/C22H23F3N2O/c1-2-3-5-13-20-18(16-9-6-4-7-10-16)14-27(26-20)21-17(15-28)11-8-12-19(21)22(23,24)25/h4,6-12,15,18H,2-3,5,13-14H2,1H3
InChIKeyXDJGTSACVGTBLB-UHFFFAOYSA-N
MW388.43 g/mol
LogP6.06
Rot. Bonds7

About 2-(5-pentyl-4-phenyl-3,4-dihydropyrazol-2-yl)-3-(trifluoromethyl)benzaldehyde

2-(5-pentyl-4-phenyl-3,4-dihydropyrazol-2-yl)-3-(trifluoromethyl)benzaldehyde (PubChem CID 87257327) has the molecular formula C22H23F3N2O and a molecular weight of 388.43 g/mol. Its IUPAC name is 2-(5-pentyl-4-phenyl-3,4-dihydropyrazol-2-yl)-3-(trifluoromethyl)benzaldehyde.

Molecular Properties

Compound Name2-(5-pentyl-4-phenyl-3,4-dihydropyrazol-2-yl)-3-(trifluoromethyl)benzaldehyde
PubChem CID87257327
Molecular FormulaC22H23F3N2O
Molecular Weight388.43 g/mol
Exact Mass388.18
IUPAC Name2-(5-pentyl-4-phenyl-3,4-dihydropyrazol-2-yl)-3-(trifluoromethyl)benzaldehyde
SMILESCCCCCC1=NN(c2c(C=O)cccc2C(F)(F)F)CC1c1ccccc1
InChIInChI=1S/C22H23F3N2O/c1-2-3-5-13-20-18(16-9-6-4-7-10-16)14-27(26-20)21-17(15-28)11-8-12-19(21)22(23,24)25/h4,6-12,15,18H,2-3,5,13-14H2,1H3
InChIKeyXDJGTSACVGTBLB-UHFFFAOYSA-N
XLogP6.06
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.43
LogP ≤ 56.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(5-pentyl-4-phenyl-3,4-dihydropyrazol-2-yl)-3-(trifluoromethyl)benzaldehyde?
The IUPAC name of 2-(5-pentyl-4-phenyl-3,4-dihydropyrazol-2-yl)-3-(trifluoromethyl)benzaldehyde (CID 87257327) is 2-(5-pentyl-4-phenyl-3,4-dihydropyrazol-2-yl)-3-(trifluoromethyl)benzaldehyde.
What is the SMILES notation for 2-(5-pentyl-4-phenyl-3,4-dihydropyrazol-2-yl)-3-(trifluoromethyl)benzaldehyde?
The canonical SMILES for 2-(5-pentyl-4-phenyl-3,4-dihydropyrazol-2-yl)-3-(trifluoromethyl)benzaldehyde is CCCCCC1=NN(c2c(C=O)cccc2C(F)(F)F)CC1c1ccccc1.
What is the InChIKey of 2-(5-pentyl-4-phenyl-3,4-dihydropyrazol-2-yl)-3-(trifluoromethyl)benzaldehyde?
The InChIKey is XDJGTSACVGTBLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F3N2O/c1-2-3-5-13-20-18(16-9-6-4-7-10-16)14-27(26-20)21-17(15-28)11-8-12-19(21)22(23,24)25/h4,6-12,15,18H,2-3,5,13-14H2,1H3.
What are the key properties of 2-(5-pentyl-4-phenyl-3,4-dihydropyrazol-2-yl)-3-(trifluoromethyl)benzaldehyde?
2-(5-pentyl-4-phenyl-3,4-dihydropyrazol-2-yl)-3-(trifluoromethyl)benzaldehyde has a molecular weight of 388.43 g/mol, XLogP of 6.06, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-pentyl-4-phenyl-3,4-dihydropyrazol-2-yl)-3-(trifluoromethyl)benzaldehyde is sourced from PubChem (CID 87257327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).