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

C24H20F7N3O3 — CID 123346994

IUPAC4-[1-[[1-ethyl-5-(trifluoromethyl)-3-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-4-carbonyl]amino]ethyl]-3-fluorobenzoic acid
SMILESCCn1nc(Cc2cccc(C(F)(F)F)c2)c(C(=O)NC(C)c2ccc(C(=O)O)cc2F)c1C(F)(F)F
InChIInChI=1S/C24H20F7N3O3/c1-3-34-20(24(29,30)31)19(18(33-34)10-13-5-4-6-15(9-13)23(26,27)28)21(35)32-12(2)16-8-7-14(22(36)37)11-17(16)25/h4-9,11-12H,3,10H2,1-2H3,(H,32,35)(H,36,37)
InChIKeyBYXIUZYZSNTXMA-UHFFFAOYSA-N
MW531.43 g/mol
LogP5.86
Rot. Bonds7

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

4-[1-[[1-ethyl-5-(trifluoromethyl)-3-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-4-carbonyl]amino]ethyl]-3-fluorobenzoic acid (PubChem CID 123346994) has the molecular formula C24H20F7N3O3 and a molecular weight of 531.43 g/mol. Its IUPAC name is 4-[1-[[1-ethyl-5-(trifluoromethyl)-3-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-4-carbonyl]amino]ethyl]-3-fluorobenzoic acid.

Molecular Properties

Compound Name4-[1-[[1-ethyl-5-(trifluoromethyl)-3-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-4-carbonyl]amino]ethyl]-3-fluorobenzoic acid
PubChem CID123346994
Molecular FormulaC24H20F7N3O3
Molecular Weight531.43 g/mol
Exact Mass531.14
IUPAC Name4-[1-[[1-ethyl-5-(trifluoromethyl)-3-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-4-carbonyl]amino]ethyl]-3-fluorobenzoic acid
SMILESCCn1nc(Cc2cccc(C(F)(F)F)c2)c(C(=O)NC(C)c2ccc(C(=O)O)cc2F)c1C(F)(F)F
InChIInChI=1S/C24H20F7N3O3/c1-3-34-20(24(29,30)31)19(18(33-34)10-13-5-4-6-15(9-13)23(26,27)28)21(35)32-12(2)16-8-7-14(22(36)37)11-17(16)25/h4-9,11-12H,3,10H2,1-2H3,(H,32,35)(H,36,37)
InChIKeyBYXIUZYZSNTXMA-UHFFFAOYSA-N
XLogP5.86
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.43
LogP ≤ 55.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[[1-ethyl-5-(trifluoromethyl)-3-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-4-carbonyl]amino]ethyl]-3-fluorobenzoic acid?
The IUPAC name of 4-[1-[[1-ethyl-5-(trifluoromethyl)-3-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-4-carbonyl]amino]ethyl]-3-fluorobenzoic acid (CID 123346994) is 4-[1-[[1-ethyl-5-(trifluoromethyl)-3-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-4-carbonyl]amino]ethyl]-3-fluorobenzoic acid.
What is the SMILES notation for 4-[1-[[1-ethyl-5-(trifluoromethyl)-3-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-4-carbonyl]amino]ethyl]-3-fluorobenzoic acid?
The canonical SMILES for 4-[1-[[1-ethyl-5-(trifluoromethyl)-3-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-4-carbonyl]amino]ethyl]-3-fluorobenzoic acid is CCn1nc(Cc2cccc(C(F)(F)F)c2)c(C(=O)NC(C)c2ccc(C(=O)O)cc2F)c1C(F)(F)F.
What is the InChIKey of 4-[1-[[1-ethyl-5-(trifluoromethyl)-3-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-4-carbonyl]amino]ethyl]-3-fluorobenzoic acid?
The InChIKey is BYXIUZYZSNTXMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F7N3O3/c1-3-34-20(24(29,30)31)19(18(33-34)10-13-5-4-6-15(9-13)23(26,27)28)21(35)32-12(2)16-8-7-14(22(36)37)11-17(16)25/h4-9,11-12H,3,10H2,1-2H3,(H,32,35)(H,36,37).
What are the key properties of 4-[1-[[1-ethyl-5-(trifluoromethyl)-3-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-4-carbonyl]amino]ethyl]-3-fluorobenzoic acid?
4-[1-[[1-ethyl-5-(trifluoromethyl)-3-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-4-carbonyl]amino]ethyl]-3-fluorobenzoic acid has a molecular weight of 531.43 g/mol, XLogP of 5.86, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[[1-ethyl-5-(trifluoromethyl)-3-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-4-carbonyl]amino]ethyl]-3-fluorobenzoic acid is sourced from PubChem (CID 123346994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).