4-[1-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-methylamino]-1-oxopropan-2-yl]-2-fluorobenzoic acid

C21H16ClF4N3O3 — CID 70816555

IUPAC4-[1-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-methylamino]-1-oxopropan-2-yl]-2-fluorobenzoic acid
SMILESCC(C(=O)N(C)c1cc(C(F)(F)F)nn1-c1cccc(Cl)c1)c1ccc(C(=O)O)c(F)c1
InChIInChI=1S/C21H16ClF4N3O3/c1-11(12-6-7-15(20(31)32)16(23)8-12)19(30)28(2)18-10-17(21(24,25)26)27-29(18)14-5-3-4-13(22)9-14/h3-11H,1-2H3,(H,31,32)
InChIKeyURWAAQGMCANNOG-UHFFFAOYSA-N
MW469.82 g/mol
LogP5.15
Rot. Bonds5

About 4-[1-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-methylamino]-1-oxopropan-2-yl]-2-fluorobenzoic acid

4-[1-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-methylamino]-1-oxopropan-2-yl]-2-fluorobenzoic acid (PubChem CID 70816555) has the molecular formula C21H16ClF4N3O3 and a molecular weight of 469.82 g/mol. Its IUPAC name is 4-[1-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-methylamino]-1-oxopropan-2-yl]-2-fluorobenzoic acid.

Molecular Properties

Compound Name4-[1-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-methylamino]-1-oxopropan-2-yl]-2-fluorobenzoic acid
PubChem CID70816555
Molecular FormulaC21H16ClF4N3O3
Molecular Weight469.82 g/mol
Exact Mass469.08
IUPAC Name4-[1-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-methylamino]-1-oxopropan-2-yl]-2-fluorobenzoic acid
SMILESCC(C(=O)N(C)c1cc(C(F)(F)F)nn1-c1cccc(Cl)c1)c1ccc(C(=O)O)c(F)c1
InChIInChI=1S/C21H16ClF4N3O3/c1-11(12-6-7-15(20(31)32)16(23)8-12)19(30)28(2)18-10-17(21(24,25)26)27-29(18)14-5-3-4-13(22)9-14/h3-11H,1-2H3,(H,31,32)
InChIKeyURWAAQGMCANNOG-UHFFFAOYSA-N
XLogP5.15
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.82
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

US10221142, Example 36A
CID 122458043
4-[1-[[1-(4-Chlorophenyl)-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoic acid
CID 129030918
4-[1-(4-fluorophenyl)-6-hydroxy-3-methyl-4,5-dihydro-1H-pyrazolo[3,4-b]pyridin-4-yl]benzoic acid
CID 135652759
4-[1-[[2-(3-Chlorophenyl)-5-(trifluoromethyl)pyrazol-3-yl]-methylamino]-1-oxopropan-2-yl]-2-fluorobenzamide
CID 49800771
4-[1-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-methylamino]-1-oxopropan-2-yl]-N-ethylbenzamide
CID 49800772
4-[1-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-methylamino]-1-oxopropan-2-yl]-2-fluoro-N-phenylbenzamide
CID 49801061
4-[1-[[2-(3-chlorophenyl)-5-(trifluoromethyl)pyrazol-3-yl]-methylamino]-1-oxopropan-2-yl]-N-(4-fluorophenyl)benzamide
CID 49801062
4-[1-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-methylamino]-1-oxopropan-2-yl]-N-[4-(trifluoromethyl)phenyl]benzamide
CID 49801063
N-[4-[1-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-methylamino]-1-oxopropan-2-yl]-2-fluorophenyl]benzamide
CID 49801648
4-[1-[[2-(3-chlorophenyl)-5-(trifluoromethyl)pyrazol-3-yl]-methylamino]-1-oxopropan-2-yl]-N-phenylbenzamide
CID 66644219
1-(4-Chloro-3-fluorophenyl)-5-ethyl-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]pyrazole-4-carboxylic acid
CID 69527189
4-[1-[[5-tert-butyl-2-(3-chlorophenyl)pyrazol-3-yl]-methylamino]-1-oxopropan-2-yl]-2-fluoro-N-[4-(trifluoromethyl)phenyl]benzamide
CID 70816371

Frequently Asked Questions

What is the IUPAC name of 4-[1-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-methylamino]-1-oxopropan-2-yl]-2-fluorobenzoic acid?
The IUPAC name of 4-[1-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-methylamino]-1-oxopropan-2-yl]-2-fluorobenzoic acid (CID 70816555) is 4-[1-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-methylamino]-1-oxopropan-2-yl]-2-fluorobenzoic acid.
What is the SMILES notation for 4-[1-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-methylamino]-1-oxopropan-2-yl]-2-fluorobenzoic acid?
The canonical SMILES for 4-[1-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-methylamino]-1-oxopropan-2-yl]-2-fluorobenzoic acid is CC(C(=O)N(C)c1cc(C(F)(F)F)nn1-c1cccc(Cl)c1)c1ccc(C(=O)O)c(F)c1.
What is the InChIKey of 4-[1-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-methylamino]-1-oxopropan-2-yl]-2-fluorobenzoic acid?
The InChIKey is URWAAQGMCANNOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClF4N3O3/c1-11(12-6-7-15(20(31)32)16(23)8-12)19(30)28(2)18-10-17(21(24,25)26)27-29(18)14-5-3-4-13(22)9-14/h3-11H,1-2H3,(H,31,32).
What are the key properties of 4-[1-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-methylamino]-1-oxopropan-2-yl]-2-fluorobenzoic acid?
4-[1-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-methylamino]-1-oxopropan-2-yl]-2-fluorobenzoic acid has a molecular weight of 469.82 g/mol, XLogP of 5.15, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-methylamino]-1-oxopropan-2-yl]-2-fluorobenzoic acid is sourced from PubChem (CID 70816555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).