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

C25H28F3N3O2 — CID 123977746

IUPAC2-[3,5-diethyl-1-[[4-[[[4-(trifluoromethyl)phenyl]methylamino]methyl]phenyl]methyl]pyrazol-4-yl]acetic acid
SMILESCCc1nn(Cc2ccc(CNCc3ccc(C(F)(F)F)cc3)cc2)c(CC)c1CC(=O)O
InChIInChI=1S/C25H28F3N3O2/c1-3-22-21(13-24(32)33)23(4-2)31(30-22)16-19-7-5-17(6-8-19)14-29-15-18-9-11-20(12-10-18)25(26,27)28/h5-12,29H,3-4,13-16H2,1-2H3,(H,32,33)
InChIKeyKIEVXZCRWWIREO-UHFFFAOYSA-N
MW459.51 g/mol
LogP4.99
Rot. Bonds10

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

2-[3,5-diethyl-1-[[4-[[[4-(trifluoromethyl)phenyl]methylamino]methyl]phenyl]methyl]pyrazol-4-yl]acetic acid (PubChem CID 123977746) has the molecular formula C25H28F3N3O2 and a molecular weight of 459.51 g/mol. Its IUPAC name is 2-[3,5-diethyl-1-[[4-[[[4-(trifluoromethyl)phenyl]methylamino]methyl]phenyl]methyl]pyrazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[3,5-diethyl-1-[[4-[[[4-(trifluoromethyl)phenyl]methylamino]methyl]phenyl]methyl]pyrazol-4-yl]acetic acid
PubChem CID123977746
Molecular FormulaC25H28F3N3O2
Molecular Weight459.51 g/mol
Exact Mass459.21
IUPAC Name2-[3,5-diethyl-1-[[4-[[[4-(trifluoromethyl)phenyl]methylamino]methyl]phenyl]methyl]pyrazol-4-yl]acetic acid
SMILESCCc1nn(Cc2ccc(CNCc3ccc(C(F)(F)F)cc3)cc2)c(CC)c1CC(=O)O
InChIInChI=1S/C25H28F3N3O2/c1-3-22-21(13-24(32)33)23(4-2)31(30-22)16-19-7-5-17(6-8-19)14-29-15-18-9-11-20(12-10-18)25(26,27)28/h5-12,29H,3-4,13-16H2,1-2H3,(H,32,33)
InChIKeyKIEVXZCRWWIREO-UHFFFAOYSA-N
XLogP4.99
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.51
LogP ≤ 54.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[3,5-diethyl-1-[[4-[[[4-(trifluoromethyl)phenyl]methylamino]methyl]phenyl]methyl]pyrazol-4-yl]acetic acid with MolForge

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Related Compounds

2-[1-[(4-bromophenyl)methyl]-3,5-diethylpyrazol-4-yl]acetic acid
CID 79219433
2-[5-cyclopropyl-3-ethyl-1-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrazol-4-yl]acetic acid
CID 58071793
2-[1-[(4-benzylsulfinylphenyl)methyl]-3,5-diethylpyrazol-4-yl]acetic acid
CID 58071720
2-[1-[(4-aminophenyl)methyl]-3,5-diethylpyrazol-4-yl]acetic acid;2,2-dimethylcyclopropan-1-one
CID 144631431
2-[1-[[4-[(3,4-dichlorobenzoyl)amino]phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid
CID 58071729
2-[3,5-diethyl-1-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrazol-4-yl]acetic acid
CID 58071689
N-[[3,5-diethyl-1-[(4-iodophenyl)methyl]pyrazol-4-yl]methyl]ethanamine
CID 82700027
N-[(1-benzyl-3,5-diethylpyrazol-4-yl)methyl]-2-chloroacetamide
CID 146094539
2-[1-[[4-(5,6-dichloro-1-methylbenzimidazol-2-yl)phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid
CID 122197989
2-[1-[[4-(1H-benzo[f]benzimidazol-2-yl)phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid
CID 122197974
2-[2-ethyl-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-b]pyridin-3-yl]acetic acid
CID 11566711
[3,5-diethyl-1-[(4-ethylphenyl)methyl]pyrazol-4-yl]methanol
CID 82697742

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-diethyl-1-[[4-[[[4-(trifluoromethyl)phenyl]methylamino]methyl]phenyl]methyl]pyrazol-4-yl]acetic acid?
The IUPAC name of 2-[3,5-diethyl-1-[[4-[[[4-(trifluoromethyl)phenyl]methylamino]methyl]phenyl]methyl]pyrazol-4-yl]acetic acid (CID 123977746) is 2-[3,5-diethyl-1-[[4-[[[4-(trifluoromethyl)phenyl]methylamino]methyl]phenyl]methyl]pyrazol-4-yl]acetic acid.
What is the SMILES notation for 2-[3,5-diethyl-1-[[4-[[[4-(trifluoromethyl)phenyl]methylamino]methyl]phenyl]methyl]pyrazol-4-yl]acetic acid?
The canonical SMILES for 2-[3,5-diethyl-1-[[4-[[[4-(trifluoromethyl)phenyl]methylamino]methyl]phenyl]methyl]pyrazol-4-yl]acetic acid is CCc1nn(Cc2ccc(CNCc3ccc(C(F)(F)F)cc3)cc2)c(CC)c1CC(=O)O.
What is the InChIKey of 2-[3,5-diethyl-1-[[4-[[[4-(trifluoromethyl)phenyl]methylamino]methyl]phenyl]methyl]pyrazol-4-yl]acetic acid?
The InChIKey is KIEVXZCRWWIREO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F3N3O2/c1-3-22-21(13-24(32)33)23(4-2)31(30-22)16-19-7-5-17(6-8-19)14-29-15-18-9-11-20(12-10-18)25(26,27)28/h5-12,29H,3-4,13-16H2,1-2H3,(H,32,33).
What are the key properties of 2-[3,5-diethyl-1-[[4-[[[4-(trifluoromethyl)phenyl]methylamino]methyl]phenyl]methyl]pyrazol-4-yl]acetic acid?
2-[3,5-diethyl-1-[[4-[[[4-(trifluoromethyl)phenyl]methylamino]methyl]phenyl]methyl]pyrazol-4-yl]acetic acid has a molecular weight of 459.51 g/mol, XLogP of 4.99, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-diethyl-1-[[4-[[[4-(trifluoromethyl)phenyl]methylamino]methyl]phenyl]methyl]pyrazol-4-yl]acetic acid is sourced from PubChem (CID 123977746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).