2-[3,5-dimethyl-1-[[4-[[4-(trifluoromethyl)phenyl]methylamino]phenyl]methyl]pyrazol-4-yl]acetic acid

C22H22F3N3O2 — CID 58071744

IUPAC2-[3,5-dimethyl-1-[[4-[[4-(trifluoromethyl)phenyl]methylamino]phenyl]methyl]pyrazol-4-yl]acetic acid
SMILESCc1nn(Cc2ccc(NCc3ccc(C(F)(F)F)cc3)cc2)c(C)c1CC(=O)O
InChIInChI=1S/C22H22F3N3O2/c1-14-20(11-21(29)30)15(2)28(27-14)13-17-5-9-19(10-6-17)26-12-16-3-7-18(8-4-16)22(23,24)25/h3-10,26H,11-13H2,1-2H3,(H,29,30)
InChIKeyLCLYSHZCWFXKBO-UHFFFAOYSA-N
MW417.43 g/mol
LogP4.81
Rot. Bonds7

About 2-[3,5-dimethyl-1-[[4-[[4-(trifluoromethyl)phenyl]methylamino]phenyl]methyl]pyrazol-4-yl]acetic acid

2-[3,5-dimethyl-1-[[4-[[4-(trifluoromethyl)phenyl]methylamino]phenyl]methyl]pyrazol-4-yl]acetic acid (PubChem CID 58071744) has the molecular formula C22H22F3N3O2 and a molecular weight of 417.43 g/mol. Its IUPAC name is 2-[3,5-dimethyl-1-[[4-[[4-(trifluoromethyl)phenyl]methylamino]phenyl]methyl]pyrazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[3,5-dimethyl-1-[[4-[[4-(trifluoromethyl)phenyl]methylamino]phenyl]methyl]pyrazol-4-yl]acetic acid
PubChem CID58071744
Molecular FormulaC22H22F3N3O2
Molecular Weight417.43 g/mol
Exact Mass417.17
IUPAC Name2-[3,5-dimethyl-1-[[4-[[4-(trifluoromethyl)phenyl]methylamino]phenyl]methyl]pyrazol-4-yl]acetic acid
SMILESCc1nn(Cc2ccc(NCc3ccc(C(F)(F)F)cc3)cc2)c(C)c1CC(=O)O
InChIInChI=1S/C22H22F3N3O2/c1-14-20(11-21(29)30)15(2)28(27-14)13-17-5-9-19(10-6-17)26-12-16-3-7-18(8-4-16)22(23,24)25/h3-10,26H,11-13H2,1-2H3,(H,29,30)
InChIKeyLCLYSHZCWFXKBO-UHFFFAOYSA-N
XLogP4.81
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.43
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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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
2-[1-[[4-[(4-Tert-butylbenzoyl)amino]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid
CID 58071655
2-[3-Ethyl-5-methyl-1-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrazol-4-yl]acetic acid
CID 58071733
{3,5-Diethyl-1-[4-(4-trifluoromethyl-benzoylamino)-benzyl]-1H-pyrazol-4-yl}-acetic acid
CID 58071748
2-[5-Propan-2-yl-3-propyl-1-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrazol-4-yl]acetic acid
CID 58071772
2-[5-Ethyl-3-methyl-1-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrazol-4-yl]acetic acid
CID 58071777
[1-(4-Benzyloxycarbonylamino-benzyl)-3,5-diethyl-1H-pyrazol-4-yl]-acetic acid
CID 58071782
2-[5-Cyclopropyl-3-ethyl-1-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrazol-4-yl]acetic acid
CID 58071793
2-[1-[[4-[[2-Methyl-4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]-5-propan-2-yl-3-propylpyrazol-4-yl]acetic acid
CID 58071836
2-[1-[[2-Chloro-4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid
CID 58071840
2-[3,5-Diethyl-1-[1-[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]ethyl]pyrazol-4-yl]acetic acid
CID 68053043
2-[1-[[4-[(4-Fluorophenyl)sulfamoyl]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid
CID 53345924

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-dimethyl-1-[[4-[[4-(trifluoromethyl)phenyl]methylamino]phenyl]methyl]pyrazol-4-yl]acetic acid?
The IUPAC name of 2-[3,5-dimethyl-1-[[4-[[4-(trifluoromethyl)phenyl]methylamino]phenyl]methyl]pyrazol-4-yl]acetic acid (CID 58071744) is 2-[3,5-dimethyl-1-[[4-[[4-(trifluoromethyl)phenyl]methylamino]phenyl]methyl]pyrazol-4-yl]acetic acid.
What is the SMILES notation for 2-[3,5-dimethyl-1-[[4-[[4-(trifluoromethyl)phenyl]methylamino]phenyl]methyl]pyrazol-4-yl]acetic acid?
The canonical SMILES for 2-[3,5-dimethyl-1-[[4-[[4-(trifluoromethyl)phenyl]methylamino]phenyl]methyl]pyrazol-4-yl]acetic acid is Cc1nn(Cc2ccc(NCc3ccc(C(F)(F)F)cc3)cc2)c(C)c1CC(=O)O.
What is the InChIKey of 2-[3,5-dimethyl-1-[[4-[[4-(trifluoromethyl)phenyl]methylamino]phenyl]methyl]pyrazol-4-yl]acetic acid?
The InChIKey is LCLYSHZCWFXKBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3N3O2/c1-14-20(11-21(29)30)15(2)28(27-14)13-17-5-9-19(10-6-17)26-12-16-3-7-18(8-4-16)22(23,24)25/h3-10,26H,11-13H2,1-2H3,(H,29,30).
What are the key properties of 2-[3,5-dimethyl-1-[[4-[[4-(trifluoromethyl)phenyl]methylamino]phenyl]methyl]pyrazol-4-yl]acetic acid?
2-[3,5-dimethyl-1-[[4-[[4-(trifluoromethyl)phenyl]methylamino]phenyl]methyl]pyrazol-4-yl]acetic acid has a molecular weight of 417.43 g/mol, XLogP of 4.81, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-dimethyl-1-[[4-[[4-(trifluoromethyl)phenyl]methylamino]phenyl]methyl]pyrazol-4-yl]acetic acid is sourced from PubChem (CID 58071744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).