2-[3-ethyl-5-methyl-1-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrazol-4-yl]acetic acid

C23H22F3N3O3 — CID 58071733

IUPAC2-[3-ethyl-5-methyl-1-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrazol-4-yl]acetic acid
SMILESCCc1nn(Cc2ccc(NC(=O)c3ccc(C(F)(F)F)cc3)cc2)c(C)c1CC(=O)O
InChIInChI=1S/C23H22F3N3O3/c1-3-20-19(12-21(30)31)14(2)29(28-20)13-15-4-10-18(11-5-15)27-22(32)16-6-8-17(9-7-16)23(24,25)26/h4-11H,3,12-13H2,1-2H3,(H,27,32)(H,30,31)
InChIKeyIOTGFQAPWAHTDB-UHFFFAOYSA-N
MW445.44 g/mol
LogP4.70
Rot. Bonds7

About 2-[3-ethyl-5-methyl-1-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrazol-4-yl]acetic acid

2-[3-ethyl-5-methyl-1-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrazol-4-yl]acetic acid (PubChem CID 58071733) has the molecular formula C23H22F3N3O3 and a molecular weight of 445.44 g/mol. Its IUPAC name is 2-[3-ethyl-5-methyl-1-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[3-ethyl-5-methyl-1-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrazol-4-yl]acetic acid
PubChem CID58071733
Molecular FormulaC23H22F3N3O3
Molecular Weight445.44 g/mol
Exact Mass445.16
IUPAC Name2-[3-ethyl-5-methyl-1-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrazol-4-yl]acetic acid
SMILESCCc1nn(Cc2ccc(NC(=O)c3ccc(C(F)(F)F)cc3)cc2)c(C)c1CC(=O)O
InChIInChI=1S/C23H22F3N3O3/c1-3-20-19(12-21(30)31)14(2)29(28-20)13-15-4-10-18(11-5-15)27-22(32)16-6-8-17(9-7-16)23(24,25)26/h4-11H,3,12-13H2,1-2H3,(H,27,32)(H,30,31)
InChIKeyIOTGFQAPWAHTDB-UHFFFAOYSA-N
XLogP4.70
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.44
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[3-ethyl-5-methyl-1-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrazol-4-yl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[3-ethyl-5-methyl-1-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrazol-4-yl]acetic acid?
The IUPAC name of 2-[3-ethyl-5-methyl-1-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrazol-4-yl]acetic acid (CID 58071733) is 2-[3-ethyl-5-methyl-1-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrazol-4-yl]acetic acid.
What is the SMILES notation for 2-[3-ethyl-5-methyl-1-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrazol-4-yl]acetic acid?
The canonical SMILES for 2-[3-ethyl-5-methyl-1-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrazol-4-yl]acetic acid is CCc1nn(Cc2ccc(NC(=O)c3ccc(C(F)(F)F)cc3)cc2)c(C)c1CC(=O)O.
What is the InChIKey of 2-[3-ethyl-5-methyl-1-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrazol-4-yl]acetic acid?
The InChIKey is IOTGFQAPWAHTDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3N3O3/c1-3-20-19(12-21(30)31)14(2)29(28-20)13-15-4-10-18(11-5-15)27-22(32)16-6-8-17(9-7-16)23(24,25)26/h4-11H,3,12-13H2,1-2H3,(H,27,32)(H,30,31).
What are the key properties of 2-[3-ethyl-5-methyl-1-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrazol-4-yl]acetic acid?
2-[3-ethyl-5-methyl-1-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrazol-4-yl]acetic acid has a molecular weight of 445.44 g/mol, XLogP of 4.70, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-ethyl-5-methyl-1-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrazol-4-yl]acetic acid is sourced from PubChem (CID 58071733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).