4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-N-[3-(dimethylamino)propyl]benzamide

C22H22ClF3N4O — CID 68656629

IUPAC4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-N-[3-(dimethylamino)propyl]benzamide
SMILESCN(C)CCCNC(=O)c1ccc(-c2cc(C(F)(F)F)nn2-c2ccccc2Cl)cc1
InChIInChI=1S/C22H22ClF3N4O/c1-29(2)13-5-12-27-21(31)16-10-8-15(9-11-16)19-14-20(22(24,25)26)28-30(19)18-7-4-3-6-17(18)23/h3-4,6-11,14H,5,12-13H2,1-2H3,(H,27,31)
InChIKeyGFESBBYYZKYMRK-UHFFFAOYSA-N
MW450.89 g/mol
LogP4.89
Rot. Bonds7

About 4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-N-[3-(dimethylamino)propyl]benzamide

4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-N-[3-(dimethylamino)propyl]benzamide (PubChem CID 68656629) has the molecular formula C22H22ClF3N4O and a molecular weight of 450.89 g/mol. Its IUPAC name is 4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-N-[3-(dimethylamino)propyl]benzamide.

Molecular Properties

Compound Name4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-N-[3-(dimethylamino)propyl]benzamide
PubChem CID68656629
Molecular FormulaC22H22ClF3N4O
Molecular Weight450.89 g/mol
Exact Mass450.14
IUPAC Name4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-N-[3-(dimethylamino)propyl]benzamide
SMILESCN(C)CCCNC(=O)c1ccc(-c2cc(C(F)(F)F)nn2-c2ccccc2Cl)cc1
InChIInChI=1S/C22H22ClF3N4O/c1-29(2)13-5-12-27-21(31)16-10-8-15(9-11-16)19-14-20(22(24,25)26)28-30(19)18-7-4-3-6-17(18)23/h3-4,6-11,14H,5,12-13H2,1-2H3,(H,27,31)
InChIKeyGFESBBYYZKYMRK-UHFFFAOYSA-N
XLogP4.89
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.89
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-(4-Chlorophenyl)-1-(2,4-dichlorophenyl)-4-methyl-n-pentyl-1H-pyrazole-3-carboxamide
CID 9868408
2-(2-Chlorophenyl)-3-(4-chlorophenyl)-6-(2,2-difluoropropyl)-4,5-dihydropyrazolo[3,4-c]pyridin-7-one
CID 15603837
2-(2-Chlorophenyl)-3-(4-chlorophenyl)-6-(2,2,2-trifluoroethyl)-4,5-dihydropyrazolo[3,4-c]pyridin-7-one
CID 11408036
2-(2-chlorophenyl)-3-(4-chlorophenyl)-6-(2,2,2-trifluoroethyl)-2H-pyrazolo[3,4-c]pyridin-7(6H)-one
CID 11407971
N-(2-chlorophenyl)-5-methyl-2-[(4-methylphenyl)methyl]pyrazole-3-carboxamide
CID 2747053
Pyrazole derivative 38
CID 71101125
N-ethyl-4-(3-methyl-5-phenyl-1H-pyrazol-1-yl)benzamide
CID 826946
2-(2-chlorophenyl)-3-(4-chlorophenyl)-5,6-dihydro-4H-pyrazolo[3,4-c]pyridin-7-one
CID 42617975
5H-1-benzazepin-5-ylidene acetamide, 1s
CID 44520868
N-(2-Chloro-4-Fluorobenzyl)-4-[(3,5-Dimethyl-1h-Pyrazol-1-Yl)methyl]benzamide
CID 91820715
5-(4-Chlorophenyl)-4-methyl-1-[4-(trifluoromethyl)phenyl]-N-(4-methylcyclohexyl)-1H-pyrazole-3-carboxamide (12m)
CID 129010782
hCB1 Inhibitor, 2{6,1,1}
CID 11475910

Frequently Asked Questions

What is the IUPAC name of 4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-N-[3-(dimethylamino)propyl]benzamide?
The IUPAC name of 4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-N-[3-(dimethylamino)propyl]benzamide (CID 68656629) is 4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-N-[3-(dimethylamino)propyl]benzamide.
What is the SMILES notation for 4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-N-[3-(dimethylamino)propyl]benzamide?
The canonical SMILES for 4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-N-[3-(dimethylamino)propyl]benzamide is CN(C)CCCNC(=O)c1ccc(-c2cc(C(F)(F)F)nn2-c2ccccc2Cl)cc1.
What is the InChIKey of 4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-N-[3-(dimethylamino)propyl]benzamide?
The InChIKey is GFESBBYYZKYMRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClF3N4O/c1-29(2)13-5-12-27-21(31)16-10-8-15(9-11-16)19-14-20(22(24,25)26)28-30(19)18-7-4-3-6-17(18)23/h3-4,6-11,14H,5,12-13H2,1-2H3,(H,27,31).
What are the key properties of 4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-N-[3-(dimethylamino)propyl]benzamide?
4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-N-[3-(dimethylamino)propyl]benzamide has a molecular weight of 450.89 g/mol, XLogP of 4.89, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-N-[3-(dimethylamino)propyl]benzamide is sourced from PubChem (CID 68656629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).