5-pentyl-4-phenyl-2-(2,2,2-trifluoroethyl)-3,4-dihydropyrazole

C16H21F3N2 — CID 141176007

IUPAC5-pentyl-4-phenyl-2-(2,2,2-trifluoroethyl)-3,4-dihydropyrazole
SMILESCCCCCC1=NN(CC(F)(F)F)CC1c1ccccc1
InChIInChI=1S/C16H21F3N2/c1-2-3-5-10-15-14(13-8-6-4-7-9-13)11-21(20-15)12-16(17,18)19/h4,6-9,14H,2-3,5,10-12H2,1H3
InChIKeyMXCQJDWKHSQFOV-UHFFFAOYSA-N
MW298.35 g/mol
LogP4.58
Rot. Bonds6

About 5-pentyl-4-phenyl-2-(2,2,2-trifluoroethyl)-3,4-dihydropyrazole

5-pentyl-4-phenyl-2-(2,2,2-trifluoroethyl)-3,4-dihydropyrazole (PubChem CID 141176007) has the molecular formula C16H21F3N2 and a molecular weight of 298.35 g/mol. Its IUPAC name is 5-pentyl-4-phenyl-2-(2,2,2-trifluoroethyl)-3,4-dihydropyrazole.

Molecular Properties

Compound Name5-pentyl-4-phenyl-2-(2,2,2-trifluoroethyl)-3,4-dihydropyrazole
PubChem CID141176007
Molecular FormulaC16H21F3N2
Molecular Weight298.35 g/mol
Exact Mass298.17
IUPAC Name5-pentyl-4-phenyl-2-(2,2,2-trifluoroethyl)-3,4-dihydropyrazole
SMILESCCCCCC1=NN(CC(F)(F)F)CC1c1ccccc1
InChIInChI=1S/C16H21F3N2/c1-2-3-5-10-15-14(13-8-6-4-7-9-13)11-21(20-15)12-16(17,18)19/h4,6-9,14H,2-3,5,10-12H2,1H3
InChIKeyMXCQJDWKHSQFOV-UHFFFAOYSA-N
XLogP4.58
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.35
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 5-pentyl-4-phenyl-2-(2,2,2-trifluoroethyl)-3,4-dihydropyrazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-pentyl-4-phenyl-2-(2,2,2-trifluoroethyl)-3,4-dihydropyrazole?
The IUPAC name of 5-pentyl-4-phenyl-2-(2,2,2-trifluoroethyl)-3,4-dihydropyrazole (CID 141176007) is 5-pentyl-4-phenyl-2-(2,2,2-trifluoroethyl)-3,4-dihydropyrazole.
What is the SMILES notation for 5-pentyl-4-phenyl-2-(2,2,2-trifluoroethyl)-3,4-dihydropyrazole?
The canonical SMILES for 5-pentyl-4-phenyl-2-(2,2,2-trifluoroethyl)-3,4-dihydropyrazole is CCCCCC1=NN(CC(F)(F)F)CC1c1ccccc1.
What is the InChIKey of 5-pentyl-4-phenyl-2-(2,2,2-trifluoroethyl)-3,4-dihydropyrazole?
The InChIKey is MXCQJDWKHSQFOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F3N2/c1-2-3-5-10-15-14(13-8-6-4-7-9-13)11-21(20-15)12-16(17,18)19/h4,6-9,14H,2-3,5,10-12H2,1H3.
What are the key properties of 5-pentyl-4-phenyl-2-(2,2,2-trifluoroethyl)-3,4-dihydropyrazole?
5-pentyl-4-phenyl-2-(2,2,2-trifluoroethyl)-3,4-dihydropyrazole has a molecular weight of 298.35 g/mol, XLogP of 4.58, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-pentyl-4-phenyl-2-(2,2,2-trifluoroethyl)-3,4-dihydropyrazole is sourced from PubChem (CID 141176007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).