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

C23H22F3N3O3 — CID 123511367

IUPAC4-[1-[[1,5-dimethyl-3-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-4-carbonyl]amino]ethyl]benzoic acid
SMILESCc1c(C(=O)NC(C)c2ccc(C(=O)O)cc2)c(Cc2ccc(C(F)(F)F)cc2)nn1C
InChIInChI=1S/C23H22F3N3O3/c1-13(16-6-8-17(9-7-16)22(31)32)27-21(30)20-14(2)29(3)28-19(20)12-15-4-10-18(11-5-15)23(24,25)26/h4-11,13H,12H2,1-3H3,(H,27,30)(H,31,32)
InChIKeyQZKZQQILYNOLJB-UHFFFAOYSA-N
MW445.44 g/mol
LogP4.53
Rot. Bonds6

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

4-[1-[[1,5-dimethyl-3-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-4-carbonyl]amino]ethyl]benzoic acid (PubChem CID 123511367) has the molecular formula C23H22F3N3O3 and a molecular weight of 445.44 g/mol. Its IUPAC name is 4-[1-[[1,5-dimethyl-3-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-4-carbonyl]amino]ethyl]benzoic acid.

Molecular Properties

Compound Name4-[1-[[1,5-dimethyl-3-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-4-carbonyl]amino]ethyl]benzoic acid
PubChem CID123511367
Molecular FormulaC23H22F3N3O3
Molecular Weight445.44 g/mol
Exact Mass445.16
IUPAC Name4-[1-[[1,5-dimethyl-3-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-4-carbonyl]amino]ethyl]benzoic acid
SMILESCc1c(C(=O)NC(C)c2ccc(C(=O)O)cc2)c(Cc2ccc(C(F)(F)F)cc2)nn1C
InChIInChI=1S/C23H22F3N3O3/c1-13(16-6-8-17(9-7-16)22(31)32)27-21(30)20-14(2)29(3)28-19(20)12-15-4-10-18(11-5-15)23(24,25)26/h4-11,13H,12H2,1-3H3,(H,27,30)(H,31,32)
InChIKeyQZKZQQILYNOLJB-UHFFFAOYSA-N
XLogP4.53
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.44
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[[1,5-dimethyl-3-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-4-carbonyl]amino]ethyl]benzoic acid?
The IUPAC name of 4-[1-[[1,5-dimethyl-3-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-4-carbonyl]amino]ethyl]benzoic acid (CID 123511367) is 4-[1-[[1,5-dimethyl-3-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-4-carbonyl]amino]ethyl]benzoic acid.
What is the SMILES notation for 4-[1-[[1,5-dimethyl-3-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-4-carbonyl]amino]ethyl]benzoic acid?
The canonical SMILES for 4-[1-[[1,5-dimethyl-3-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-4-carbonyl]amino]ethyl]benzoic acid is Cc1c(C(=O)NC(C)c2ccc(C(=O)O)cc2)c(Cc2ccc(C(F)(F)F)cc2)nn1C.
What is the InChIKey of 4-[1-[[1,5-dimethyl-3-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-4-carbonyl]amino]ethyl]benzoic acid?
The InChIKey is QZKZQQILYNOLJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3N3O3/c1-13(16-6-8-17(9-7-16)22(31)32)27-21(30)20-14(2)29(3)28-19(20)12-15-4-10-18(11-5-15)23(24,25)26/h4-11,13H,12H2,1-3H3,(H,27,30)(H,31,32).
What are the key properties of 4-[1-[[1,5-dimethyl-3-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-4-carbonyl]amino]ethyl]benzoic acid?
4-[1-[[1,5-dimethyl-3-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-4-carbonyl]amino]ethyl]benzoic acid has a molecular weight of 445.44 g/mol, XLogP of 4.53, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[[1,5-dimethyl-3-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-4-carbonyl]amino]ethyl]benzoic acid is sourced from PubChem (CID 123511367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).