4-[5-amino-3-[3-(trifluoromethyl)phenyl]pyrazol-1-yl]-N-[(4-methoxyphenyl)methyl]benzamide

C25H21F3N4O2 — CID 44763242

IUPAC4-[5-amino-3-[3-(trifluoromethyl)phenyl]pyrazol-1-yl]-N-[(4-methoxyphenyl)methyl]benzamide
SMILESCOc1ccc(CNC(=O)c2ccc(-n3nc(-c4cccc(C(F)(F)F)c4)cc3N)cc2)cc1
InChIInChI=1S/C25H21F3N4O2/c1-34-21-11-5-16(6-12-21)15-30-24(33)17-7-9-20(10-8-17)32-23(29)14-22(31-32)18-3-2-4-19(13-18)25(26,27)28/h2-14H,15,29H2,1H3,(H,30,33)
InChIKeyMITUJHXZVPVWIY-UHFFFAOYSA-N
MW466.46 g/mol
LogP5.08
Rot. Bonds6

About 4-[5-amino-3-[3-(trifluoromethyl)phenyl]pyrazol-1-yl]-N-[(4-methoxyphenyl)methyl]benzamide

4-[5-amino-3-[3-(trifluoromethyl)phenyl]pyrazol-1-yl]-N-[(4-methoxyphenyl)methyl]benzamide (PubChem CID 44763242) has the molecular formula C25H21F3N4O2 and a molecular weight of 466.46 g/mol. Its IUPAC name is 4-[5-amino-3-[3-(trifluoromethyl)phenyl]pyrazol-1-yl]-N-[(4-methoxyphenyl)methyl]benzamide.

Molecular Properties

Compound Name4-[5-amino-3-[3-(trifluoromethyl)phenyl]pyrazol-1-yl]-N-[(4-methoxyphenyl)methyl]benzamide
PubChem CID44763242
Molecular FormulaC25H21F3N4O2
Molecular Weight466.46 g/mol
Exact Mass466.16
IUPAC Name4-[5-amino-3-[3-(trifluoromethyl)phenyl]pyrazol-1-yl]-N-[(4-methoxyphenyl)methyl]benzamide
SMILESCOc1ccc(CNC(=O)c2ccc(-n3nc(-c4cccc(C(F)(F)F)c4)cc3N)cc2)cc1
InChIInChI=1S/C25H21F3N4O2/c1-34-21-11-5-16(6-12-21)15-30-24(33)17-7-9-20(10-8-17)32-23(29)14-22(31-32)18-3-2-4-19(13-18)25(26,27)28/h2-14H,15,29H2,1H3,(H,30,33)
InChIKeyMITUJHXZVPVWIY-UHFFFAOYSA-N
XLogP5.08
TPSA82.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.46
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[5-amino-3-(4-methoxyphenyl)pyrazol-1-yl]-N-(pyridin-4-ylmethyl)benzamide
CID 44763333
N-[(4-methoxyphenyl)methyl]-4-[3-[3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]benzamide
CID 46091627
4-[5-amino-3-[3-(trifluoromethyl)phenyl]pyrazol-1-yl]-N-(2,2-diphenylethyl)benzamide
CID 44763232
4-[5-amino-3-[3-(trifluoromethyl)phenyl]pyrazol-1-yl]-N-(4-methylpentan-2-yl)benzamide
CID 44763218
N-[(4-methoxyphenyl)methyl]-3-(trifluoromethyl)benzamide
CID 4149542
4-[5-amino-3-(3-methylphenyl)pyrazol-1-yl]-N-[2-(3-methoxyphenyl)ethyl]benzamide
CID 44763704
3-(4-fluorophenyl)-1-(4-methoxyphenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-5-carboxamide
CID 4027590
3-(4-methoxyphenyl)-1-phenyl-N-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-5-carboxamide
CID 42660586
N-[(4-methoxyphenyl)methyl]-2-[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]acetamide
CID 2115697
cis-ethyl (1R,2S)-2-[[4-[5-amino-3-[3-(trifluoromethyl)phenyl]pyrazol-1-yl]benzoyl]amino]cyclohexane-1-carboxylate
CID 44763267
1-(4-methoxyphenyl)-3-(3-methylphenyl)pyrazol-5-amine
CID 4052140
4-[5-amino-3-(3-methylphenyl)pyrazol-1-yl]-N-(2,5-dimethoxyphenyl)benzamide
CID 44763648

Frequently Asked Questions

What is the IUPAC name of 4-[5-amino-3-[3-(trifluoromethyl)phenyl]pyrazol-1-yl]-N-[(4-methoxyphenyl)methyl]benzamide?
The IUPAC name of 4-[5-amino-3-[3-(trifluoromethyl)phenyl]pyrazol-1-yl]-N-[(4-methoxyphenyl)methyl]benzamide (CID 44763242) is 4-[5-amino-3-[3-(trifluoromethyl)phenyl]pyrazol-1-yl]-N-[(4-methoxyphenyl)methyl]benzamide.
What is the SMILES notation for 4-[5-amino-3-[3-(trifluoromethyl)phenyl]pyrazol-1-yl]-N-[(4-methoxyphenyl)methyl]benzamide?
The canonical SMILES for 4-[5-amino-3-[3-(trifluoromethyl)phenyl]pyrazol-1-yl]-N-[(4-methoxyphenyl)methyl]benzamide is COc1ccc(CNC(=O)c2ccc(-n3nc(-c4cccc(C(F)(F)F)c4)cc3N)cc2)cc1.
What is the InChIKey of 4-[5-amino-3-[3-(trifluoromethyl)phenyl]pyrazol-1-yl]-N-[(4-methoxyphenyl)methyl]benzamide?
The InChIKey is MITUJHXZVPVWIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F3N4O2/c1-34-21-11-5-16(6-12-21)15-30-24(33)17-7-9-20(10-8-17)32-23(29)14-22(31-32)18-3-2-4-19(13-18)25(26,27)28/h2-14H,15,29H2,1H3,(H,30,33).
What are the key properties of 4-[5-amino-3-[3-(trifluoromethyl)phenyl]pyrazol-1-yl]-N-[(4-methoxyphenyl)methyl]benzamide?
4-[5-amino-3-[3-(trifluoromethyl)phenyl]pyrazol-1-yl]-N-[(4-methoxyphenyl)methyl]benzamide has a molecular weight of 466.46 g/mol, XLogP of 5.08, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-amino-3-[3-(trifluoromethyl)phenyl]pyrazol-1-yl]-N-[(4-methoxyphenyl)methyl]benzamide is sourced from PubChem (CID 44763242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).