3-(2-fluorophenyl)-2-pentyl-N-[[3-(trifluoromethyl)phenyl]methyl]-3,4-dihydropyrazole-5-carboxamide

C23H25F4N3O — CID 25230599

IUPAC3-(2-fluorophenyl)-2-pentyl-N-[[3-(trifluoromethyl)phenyl]methyl]-3,4-dihydropyrazole-5-carboxamide
SMILESCCCCCN1N=C(C(=O)NCc2cccc(C(F)(F)F)c2)CC1c1ccccc1F
InChIInChI=1S/C23H25F4N3O/c1-2-3-6-12-30-21(18-10-4-5-11-19(18)24)14-20(29-30)22(31)28-15-16-8-7-9-17(13-16)23(25,26)27/h4-5,7-11,13,21H,2-3,6,12,14-15H2,1H3,(H,28,31)
InChIKeyWWTWDLKVFZQJGX-UHFFFAOYSA-N
MW435.47 g/mol
LogP5.45
Rot. Bonds8

About 3-(2-fluorophenyl)-2-pentyl-N-[[3-(trifluoromethyl)phenyl]methyl]-3,4-dihydropyrazole-5-carboxamide

3-(2-fluorophenyl)-2-pentyl-N-[[3-(trifluoromethyl)phenyl]methyl]-3,4-dihydropyrazole-5-carboxamide (PubChem CID 25230599) has the molecular formula C23H25F4N3O and a molecular weight of 435.47 g/mol. Its IUPAC name is 3-(2-fluorophenyl)-2-pentyl-N-[[3-(trifluoromethyl)phenyl]methyl]-3,4-dihydropyrazole-5-carboxamide.

Molecular Properties

Compound Name3-(2-fluorophenyl)-2-pentyl-N-[[3-(trifluoromethyl)phenyl]methyl]-3,4-dihydropyrazole-5-carboxamide
PubChem CID25230599
Molecular FormulaC23H25F4N3O
Molecular Weight435.47 g/mol
Exact Mass435.19
IUPAC Name3-(2-fluorophenyl)-2-pentyl-N-[[3-(trifluoromethyl)phenyl]methyl]-3,4-dihydropyrazole-5-carboxamide
SMILESCCCCCN1N=C(C(=O)NCc2cccc(C(F)(F)F)c2)CC1c1ccccc1F
InChIInChI=1S/C23H25F4N3O/c1-2-3-6-12-30-21(18-10-4-5-11-19(18)24)14-20(29-30)22(31)28-15-16-8-7-9-17(13-16)23(25,26)27/h4-5,7-11,13,21H,2-3,6,12,14-15H2,1H3,(H,28,31)
InChIKeyWWTWDLKVFZQJGX-UHFFFAOYSA-N
XLogP5.45
TPSA44.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.47
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(2-fluorophenyl)-N-[(3-fluorophenyl)methyl]-2-pentyl-3,4-dihydropyrazole-5-carboxamide
CID 25230667
N-[[(4R)-8,8-dimethyl-4-tricyclo[5.1.0.01,3]octanyl]methyl]-3-(2-fluorophenyl)-2-pentyl-3,4-dihydropyrazole-5-carboxamide
CID 58330501
N-(2-methylphenyl)-2-propyl-3-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrazole-5-carboxamide
CID 143778916
1-methyl-5-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]pyrazole-4-carboxylic acid
CID 29095638
2-(2-fluorophenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide
CID 2569861
6-oxo-N-[[3-(trifluoromethyl)phenyl]methyl]-4,5-dihydro-1H-pyridazine-3-carboxamide
CID 43397681
5-amino-1-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-4-carboxamide
CID 115330327
1,5-dimethyl-N-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-3-carboxamide
CID 35763919
2-butyl-4-methyl-3-oxo-N-[[3-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxamide
CID 119066017
2-[3-(trifluoromethyl)phenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide
CID 26241577
ethyl (5S)-5-(2-fluorophenyl)-7-methyl-3-[2-oxo-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 98205866
ethyl (5R)-5-(2-fluorophenyl)-7-methyl-3-[2-oxo-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 98205867

Frequently Asked Questions

What is the IUPAC name of 3-(2-fluorophenyl)-2-pentyl-N-[[3-(trifluoromethyl)phenyl]methyl]-3,4-dihydropyrazole-5-carboxamide?
The IUPAC name of 3-(2-fluorophenyl)-2-pentyl-N-[[3-(trifluoromethyl)phenyl]methyl]-3,4-dihydropyrazole-5-carboxamide (CID 25230599) is 3-(2-fluorophenyl)-2-pentyl-N-[[3-(trifluoromethyl)phenyl]methyl]-3,4-dihydropyrazole-5-carboxamide.
What is the SMILES notation for 3-(2-fluorophenyl)-2-pentyl-N-[[3-(trifluoromethyl)phenyl]methyl]-3,4-dihydropyrazole-5-carboxamide?
The canonical SMILES for 3-(2-fluorophenyl)-2-pentyl-N-[[3-(trifluoromethyl)phenyl]methyl]-3,4-dihydropyrazole-5-carboxamide is CCCCCN1N=C(C(=O)NCc2cccc(C(F)(F)F)c2)CC1c1ccccc1F.
What is the InChIKey of 3-(2-fluorophenyl)-2-pentyl-N-[[3-(trifluoromethyl)phenyl]methyl]-3,4-dihydropyrazole-5-carboxamide?
The InChIKey is WWTWDLKVFZQJGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F4N3O/c1-2-3-6-12-30-21(18-10-4-5-11-19(18)24)14-20(29-30)22(31)28-15-16-8-7-9-17(13-16)23(25,26)27/h4-5,7-11,13,21H,2-3,6,12,14-15H2,1H3,(H,28,31).
What are the key properties of 3-(2-fluorophenyl)-2-pentyl-N-[[3-(trifluoromethyl)phenyl]methyl]-3,4-dihydropyrazole-5-carboxamide?
3-(2-fluorophenyl)-2-pentyl-N-[[3-(trifluoromethyl)phenyl]methyl]-3,4-dihydropyrazole-5-carboxamide has a molecular weight of 435.47 g/mol, XLogP of 5.45, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-fluorophenyl)-2-pentyl-N-[[3-(trifluoromethyl)phenyl]methyl]-3,4-dihydropyrazole-5-carboxamide is sourced from PubChem (CID 25230599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).