1-(2,5-dimethylphenyl)-3-(2-fluorophenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-5-carboxamide

C26H21F4N3O — CID 42754871

IUPAC1-(2,5-dimethylphenyl)-3-(2-fluorophenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-5-carboxamide
SMILESCc1ccc(C)c(-n2nc(-c3ccccc3F)cc2C(=O)NCc2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C26H21F4N3O/c1-16-10-11-17(2)23(12-16)33-24(14-22(32-33)20-8-3-4-9-21(20)27)25(34)31-15-18-6-5-7-19(13-18)26(28,29)30/h3-14H,15H2,1-2H3,(H,31,34)
InChIKeyLTPQQMATFLWIGI-UHFFFAOYSA-N
MW467.47 g/mol
LogP6.24
Rot. Bonds5

About 1-(2,5-dimethylphenyl)-3-(2-fluorophenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-5-carboxamide

1-(2,5-dimethylphenyl)-3-(2-fluorophenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-5-carboxamide (PubChem CID 42754871) has the molecular formula C26H21F4N3O and a molecular weight of 467.47 g/mol. Its IUPAC name is 1-(2,5-dimethylphenyl)-3-(2-fluorophenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-5-carboxamide.

Molecular Properties

Compound Name1-(2,5-dimethylphenyl)-3-(2-fluorophenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-5-carboxamide
PubChem CID42754871
Molecular FormulaC26H21F4N3O
Molecular Weight467.47 g/mol
Exact Mass467.16
IUPAC Name1-(2,5-dimethylphenyl)-3-(2-fluorophenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-5-carboxamide
SMILESCc1ccc(C)c(-n2nc(-c3ccccc3F)cc2C(=O)NCc2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C26H21F4N3O/c1-16-10-11-17(2)23(12-16)33-24(14-22(32-33)20-8-3-4-9-21(20)27)25(34)31-15-18-6-5-7-19(13-18)26(28,29)30/h3-14H,15H2,1-2H3,(H,31,34)
InChIKeyLTPQQMATFLWIGI-UHFFFAOYSA-N
XLogP6.24
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.47
LogP ≤ 56.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2,4-dimethylphenyl)-3-(furan-2-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-5-carboxamide
CID 1053837
1-(2,5-dimethylphenyl)-3-(2-fluorophenyl)-N-(2-piperidin-1-ylethyl)pyrazole-5-carboxamide
CID 4046396
1-(2,5-dimethylphenyl)-N-[(4-fluorophenyl)methyl]-3-phenylpyrazole-5-carboxamide
CID 42754711
1-(2,5-dimethylphenyl)-3-(4-fluorophenyl)-N-(pyridin-3-ylmethyl)pyrazole-5-carboxamide
CID 42755274
3-(2-chlorophenyl)-N-[2-(dimethylamino)ethyl]-1-(2,5-dimethylphenyl)pyrazole-5-carboxamide
CID 42759423
3-(2,4-dimethoxyphenyl)-1-phenyl-N-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-5-carboxamide
CID 3594843
1-(2,5-dimethylphenyl)-N-[(4-fluorophenyl)methyl]-3-(furan-2-yl)pyrazole-5-carboxamide
CID 1053621
1-(2-chlorophenyl)-3-(trifluoromethyl)-N-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-5-carboxamide
CID 57458230
N-butyl-3-(2-fluorophenyl)-1-(3-methylphenyl)pyrazole-5-carboxamide
CID 3928808
3-(4-methoxyphenyl)-1-phenyl-N-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-5-carboxamide
CID 42660586
1-(2,4-dimethylphenyl)-N,3-bis(2-fluorophenyl)pyrazole-5-carboxamide
CID 3957723
N-(1,3-benzodioxol-5-ylmethyl)-1-(2,5-dimethylphenyl)-3-phenylpyrazole-5-carboxamide
CID 42754707

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethylphenyl)-3-(2-fluorophenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-5-carboxamide?
The IUPAC name of 1-(2,5-dimethylphenyl)-3-(2-fluorophenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-5-carboxamide (CID 42754871) is 1-(2,5-dimethylphenyl)-3-(2-fluorophenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-5-carboxamide.
What is the SMILES notation for 1-(2,5-dimethylphenyl)-3-(2-fluorophenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-5-carboxamide?
The canonical SMILES for 1-(2,5-dimethylphenyl)-3-(2-fluorophenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-5-carboxamide is Cc1ccc(C)c(-n2nc(-c3ccccc3F)cc2C(=O)NCc2cccc(C(F)(F)F)c2)c1.
What is the InChIKey of 1-(2,5-dimethylphenyl)-3-(2-fluorophenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-5-carboxamide?
The InChIKey is LTPQQMATFLWIGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F4N3O/c1-16-10-11-17(2)23(12-16)33-24(14-22(32-33)20-8-3-4-9-21(20)27)25(34)31-15-18-6-5-7-19(13-18)26(28,29)30/h3-14H,15H2,1-2H3,(H,31,34).
What are the key properties of 1-(2,5-dimethylphenyl)-3-(2-fluorophenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-5-carboxamide?
1-(2,5-dimethylphenyl)-3-(2-fluorophenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-5-carboxamide has a molecular weight of 467.47 g/mol, XLogP of 6.24, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dimethylphenyl)-3-(2-fluorophenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-5-carboxamide is sourced from PubChem (CID 42754871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).