2-[3,5-dimethyl-1-[[3-[6-(trifluoromethyl)-1H-indol-2-yl]phenyl]methyl]pyrazol-4-yl]acetic acid

C23H20F3N3O2 — CID 122198054

IUPAC2-[3,5-dimethyl-1-[[3-[6-(trifluoromethyl)-1H-indol-2-yl]phenyl]methyl]pyrazol-4-yl]acetic acid
SMILESCc1nn(Cc2cccc(-c3cc4ccc(C(F)(F)F)cc4[nH]3)c2)c(C)c1CC(=O)O
InChIInChI=1S/C23H20F3N3O2/c1-13-19(11-22(30)31)14(2)29(28-13)12-15-4-3-5-16(8-15)20-9-17-6-7-18(23(24,25)26)10-21(17)27-20/h3-10,27H,11-12H2,1-2H3,(H,30,31)
InChIKeyHVSPIFQOPJYQJO-UHFFFAOYSA-N
MW427.43 g/mol
LogP5.34
Rot. Bonds5

About 2-[3,5-dimethyl-1-[[3-[6-(trifluoromethyl)-1H-indol-2-yl]phenyl]methyl]pyrazol-4-yl]acetic acid

2-[3,5-dimethyl-1-[[3-[6-(trifluoromethyl)-1H-indol-2-yl]phenyl]methyl]pyrazol-4-yl]acetic acid (PubChem CID 122198054) has the molecular formula C23H20F3N3O2 and a molecular weight of 427.43 g/mol. Its IUPAC name is 2-[3,5-dimethyl-1-[[3-[6-(trifluoromethyl)-1H-indol-2-yl]phenyl]methyl]pyrazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[3,5-dimethyl-1-[[3-[6-(trifluoromethyl)-1H-indol-2-yl]phenyl]methyl]pyrazol-4-yl]acetic acid
PubChem CID122198054
Molecular FormulaC23H20F3N3O2
Molecular Weight427.43 g/mol
Exact Mass427.15
IUPAC Name2-[3,5-dimethyl-1-[[3-[6-(trifluoromethyl)-1H-indol-2-yl]phenyl]methyl]pyrazol-4-yl]acetic acid
SMILESCc1nn(Cc2cccc(-c3cc4ccc(C(F)(F)F)cc4[nH]3)c2)c(C)c1CC(=O)O
InChIInChI=1S/C23H20F3N3O2/c1-13-19(11-22(30)31)14(2)29(28-13)12-15-4-3-5-16(8-15)20-9-17-6-7-18(23(24,25)26)10-21(17)27-20/h3-10,27H,11-12H2,1-2H3,(H,30,31)
InChIKeyHVSPIFQOPJYQJO-UHFFFAOYSA-N
XLogP5.34
TPSA70.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.43
LogP ≤ 55.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]acetic acid
CID 61294269
2-[1-[[4-[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid
CID 58071726
N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]acetamide
CID 55759911
2-[3,5-dimethyl-1-(thiophen-3-ylmethyl)pyrazol-4-yl]acetic acid
CID 61294642
3-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]propanoic acid
CID 63278969
4-iodo-3,5-dimethyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazole
CID 79785518
3-[1-[(3-bromophenyl)methyl]-3,5-dimethylpyrazol-4-yl]propanoic acid
CID 63276901
2-[2-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]indol-3-yl]acetic acid
CID 68956846
[2-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methylamino]-2-oxoethyl] 2-[4-(trifluoromethyl)phenyl]acetate
CID 36734127
2-[1-[[3-[(2,5-dichlorophenyl)sulfonylamino]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid
CID 67609479
N-[3,5-dimethyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-2-methylpyrazole-3-carboxamide
CID 19475694
2-[3,5-dimethyl-1-(2,2,3,3-tetrafluoropropyl)pyrazol-4-yl]acetic acid
CID 112741272

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-dimethyl-1-[[3-[6-(trifluoromethyl)-1H-indol-2-yl]phenyl]methyl]pyrazol-4-yl]acetic acid?
The IUPAC name of 2-[3,5-dimethyl-1-[[3-[6-(trifluoromethyl)-1H-indol-2-yl]phenyl]methyl]pyrazol-4-yl]acetic acid (CID 122198054) is 2-[3,5-dimethyl-1-[[3-[6-(trifluoromethyl)-1H-indol-2-yl]phenyl]methyl]pyrazol-4-yl]acetic acid.
What is the SMILES notation for 2-[3,5-dimethyl-1-[[3-[6-(trifluoromethyl)-1H-indol-2-yl]phenyl]methyl]pyrazol-4-yl]acetic acid?
The canonical SMILES for 2-[3,5-dimethyl-1-[[3-[6-(trifluoromethyl)-1H-indol-2-yl]phenyl]methyl]pyrazol-4-yl]acetic acid is Cc1nn(Cc2cccc(-c3cc4ccc(C(F)(F)F)cc4[nH]3)c2)c(C)c1CC(=O)O.
What is the InChIKey of 2-[3,5-dimethyl-1-[[3-[6-(trifluoromethyl)-1H-indol-2-yl]phenyl]methyl]pyrazol-4-yl]acetic acid?
The InChIKey is HVSPIFQOPJYQJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F3N3O2/c1-13-19(11-22(30)31)14(2)29(28-13)12-15-4-3-5-16(8-15)20-9-17-6-7-18(23(24,25)26)10-21(17)27-20/h3-10,27H,11-12H2,1-2H3,(H,30,31).
What are the key properties of 2-[3,5-dimethyl-1-[[3-[6-(trifluoromethyl)-1H-indol-2-yl]phenyl]methyl]pyrazol-4-yl]acetic acid?
2-[3,5-dimethyl-1-[[3-[6-(trifluoromethyl)-1H-indol-2-yl]phenyl]methyl]pyrazol-4-yl]acetic acid has a molecular weight of 427.43 g/mol, XLogP of 5.34, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-dimethyl-1-[[3-[6-(trifluoromethyl)-1H-indol-2-yl]phenyl]methyl]pyrazol-4-yl]acetic acid is sourced from PubChem (CID 122198054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).