4-[1-[[5-(difluoromethyl)-1-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-4-carbonyl]amino]ethyl]benzoic acid

C23H20F5N3O3 — CID 123223142

IUPAC4-[1-[[5-(difluoromethyl)-1-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-4-carbonyl]amino]ethyl]benzoic acid
SMILESCC(NC(=O)c1c(Cc2cccc(C(F)(F)F)c2)nn(C)c1C(F)F)c1ccc(C(=O)O)cc1
InChIInChI=1S/C23H20F5N3O3/c1-12(14-6-8-15(9-7-14)22(33)34)29-21(32)18-17(30-31(2)19(18)20(24)25)11-13-4-3-5-16(10-13)23(26,27)28/h3-10,12,20H,11H2,1-2H3,(H,29,32)(H,33,34)
InChIKeyWYAGOJBTIDXXQC-UHFFFAOYSA-N
MW481.42 g/mol
LogP5.16
Rot. Bonds7

About 4-[1-[[5-(difluoromethyl)-1-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-4-carbonyl]amino]ethyl]benzoic acid

4-[1-[[5-(difluoromethyl)-1-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-4-carbonyl]amino]ethyl]benzoic acid (PubChem CID 123223142) has the molecular formula C23H20F5N3O3 and a molecular weight of 481.42 g/mol. Its IUPAC name is 4-[1-[[5-(difluoromethyl)-1-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-4-carbonyl]amino]ethyl]benzoic acid.

Molecular Properties

Compound Name4-[1-[[5-(difluoromethyl)-1-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-4-carbonyl]amino]ethyl]benzoic acid
PubChem CID123223142
Molecular FormulaC23H20F5N3O3
Molecular Weight481.42 g/mol
Exact Mass481.14
IUPAC Name4-[1-[[5-(difluoromethyl)-1-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-4-carbonyl]amino]ethyl]benzoic acid
SMILESCC(NC(=O)c1c(Cc2cccc(C(F)(F)F)c2)nn(C)c1C(F)F)c1ccc(C(=O)O)cc1
InChIInChI=1S/C23H20F5N3O3/c1-12(14-6-8-15(9-7-14)22(33)34)29-21(32)18-17(30-31(2)19(18)20(24)25)11-13-4-3-5-16(10-13)23(26,27)28/h3-10,12,20H,11H2,1-2H3,(H,29,32)(H,33,34)
InChIKeyWYAGOJBTIDXXQC-UHFFFAOYSA-N
XLogP5.16
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.42
LogP ≤ 55.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[[5-(difluoromethyl)-1-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-4-carbonyl]amino]ethyl]benzoic acid?
The IUPAC name of 4-[1-[[5-(difluoromethyl)-1-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-4-carbonyl]amino]ethyl]benzoic acid (CID 123223142) is 4-[1-[[5-(difluoromethyl)-1-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-4-carbonyl]amino]ethyl]benzoic acid.
What is the SMILES notation for 4-[1-[[5-(difluoromethyl)-1-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-4-carbonyl]amino]ethyl]benzoic acid?
The canonical SMILES for 4-[1-[[5-(difluoromethyl)-1-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-4-carbonyl]amino]ethyl]benzoic acid is CC(NC(=O)c1c(Cc2cccc(C(F)(F)F)c2)nn(C)c1C(F)F)c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[1-[[5-(difluoromethyl)-1-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-4-carbonyl]amino]ethyl]benzoic acid?
The InChIKey is WYAGOJBTIDXXQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F5N3O3/c1-12(14-6-8-15(9-7-14)22(33)34)29-21(32)18-17(30-31(2)19(18)20(24)25)11-13-4-3-5-16(10-13)23(26,27)28/h3-10,12,20H,11H2,1-2H3,(H,29,32)(H,33,34).
What are the key properties of 4-[1-[[5-(difluoromethyl)-1-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-4-carbonyl]amino]ethyl]benzoic acid?
4-[1-[[5-(difluoromethyl)-1-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-4-carbonyl]amino]ethyl]benzoic acid has a molecular weight of 481.42 g/mol, XLogP of 5.16, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[[5-(difluoromethyl)-1-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-4-carbonyl]amino]ethyl]benzoic acid is sourced from PubChem (CID 123223142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).