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

C23H22F3N3O3 — CID 123685105

IUPAC4-[1-[[1,5-dimethyl-3-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-4-carbonyl]amino]ethyl]benzoic acid
SMILESCc1c(C(=O)NC(C)c2ccc(C(=O)O)cc2)c(Cc2cccc(C(F)(F)F)c2)nn1C
InChIInChI=1S/C23H22F3N3O3/c1-13(16-7-9-17(10-8-16)22(31)32)27-21(30)20-14(2)29(3)28-19(20)12-15-5-4-6-18(11-15)23(24,25)26/h4-11,13H,12H2,1-3H3,(H,27,30)(H,31,32)
InChIKeyQRVPYZUDXACOOM-UHFFFAOYSA-N
MW445.44 g/mol
LogP4.53
Rot. Bonds6

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

4-[1-[[1,5-dimethyl-3-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-4-carbonyl]amino]ethyl]benzoic acid (PubChem CID 123685105) has the molecular formula C23H22F3N3O3 and a molecular weight of 445.44 g/mol. Its IUPAC name is 4-[1-[[1,5-dimethyl-3-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-4-carbonyl]amino]ethyl]benzoic acid.

Molecular Properties

Compound Name4-[1-[[1,5-dimethyl-3-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-4-carbonyl]amino]ethyl]benzoic acid
PubChem CID123685105
Molecular FormulaC23H22F3N3O3
Molecular Weight445.44 g/mol
Exact Mass445.16
IUPAC Name4-[1-[[1,5-dimethyl-3-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-4-carbonyl]amino]ethyl]benzoic acid
SMILESCc1c(C(=O)NC(C)c2ccc(C(=O)O)cc2)c(Cc2cccc(C(F)(F)F)c2)nn1C
InChIInChI=1S/C23H22F3N3O3/c1-13(16-7-9-17(10-8-16)22(31)32)27-21(30)20-14(2)29(3)28-19(20)12-15-5-4-6-18(11-15)23(24,25)26/h4-11,13H,12H2,1-3H3,(H,27,30)(H,31,32)
InChIKeyQRVPYZUDXACOOM-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

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

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Related Compounds

2-[3-Cyclopropyl-5-ethyl-1-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrazol-4-yl]acetic acid
CID 58071818
EP4 receptor antagonist 1
CID 146014480
4-[(1~{R})-1-[(2-methyl-5-phenyl-pyrazol-3-yl)carbonylamino]ethyl]benzoic acid
CID 138756829
4-[(1S)-1-[[5-prop-1-ynyl-3-[[4-(trifluoromethyl)phenyl]methyl]triazole-4-carbonyl]amino]ethyl]benzoic acid
CID 141730897
4-[(1S)-1-[[5-cyclohexyl-3-[[4-(trifluoromethyl)phenyl]methyl]triazole-4-carbonyl]amino]ethyl]benzoic acid
CID 141730908
4-[(1S)-1-[[5-(trifluoromethyl)-3-[[4-(trifluoromethyl)phenyl]methyl]triazole-4-carbonyl]amino]ethyl]benzoic acid
CID 155521209
4-[(1S)-1-[[5-phenyl-3-[[4-(trifluoromethyl)phenyl]methyl]triazole-4-carbonyl]amino]ethyl]benzoic acid
CID 155529786
4-[(1S)-1-[[5-cyclopropyl-3-[[4-(trifluoromethyl)phenyl]methyl]triazole-4-carbonyl]amino]ethyl]benzoic acid
CID 155541822
4-[(1S)-1-[[5-propyl-3-[[4-(trifluoromethyl)phenyl]methyl]triazole-4-carbonyl]amino]ethyl]benzoic acid
CID 155559165
4-[(1S)-1-[[5-(4-fluorophenyl)-3-[[4-(trifluoromethyl)phenyl]methyl]triazole-4-carbonyl]amino]ethyl]benzoic acid
CID 155560334
4-[(1S)-1-[[5-cyclobutyl-3-[[4-(trifluoromethyl)phenyl]methyl]triazole-4-carbonyl]amino]ethyl]benzoic acid
CID 155568436
2-[3-Ethyl-5-methyl-1-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrazol-4-yl]acetic acid
CID 58071733

Frequently Asked Questions

What is the IUPAC name of 4-[1-[[1,5-dimethyl-3-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-4-carbonyl]amino]ethyl]benzoic acid?
The IUPAC name of 4-[1-[[1,5-dimethyl-3-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-4-carbonyl]amino]ethyl]benzoic acid (CID 123685105) is 4-[1-[[1,5-dimethyl-3-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-4-carbonyl]amino]ethyl]benzoic acid.
What is the SMILES notation for 4-[1-[[1,5-dimethyl-3-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-4-carbonyl]amino]ethyl]benzoic acid?
The canonical SMILES for 4-[1-[[1,5-dimethyl-3-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-4-carbonyl]amino]ethyl]benzoic acid is Cc1c(C(=O)NC(C)c2ccc(C(=O)O)cc2)c(Cc2cccc(C(F)(F)F)c2)nn1C.
What is the InChIKey of 4-[1-[[1,5-dimethyl-3-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-4-carbonyl]amino]ethyl]benzoic acid?
The InChIKey is QRVPYZUDXACOOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3N3O3/c1-13(16-7-9-17(10-8-16)22(31)32)27-21(30)20-14(2)29(3)28-19(20)12-15-5-4-6-18(11-15)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-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-4-carbonyl]amino]ethyl]benzoic acid?
4-[1-[[1,5-dimethyl-3-[[3-(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-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-4-carbonyl]amino]ethyl]benzoic acid is sourced from PubChem (CID 123685105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).