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

C23H20F3N3O2 — CID 66550738

IUPAC2-[3,5-dimethyl-1-[[4-[5-(trifluoromethyl)-1H-indol-2-yl]phenyl]methyl]pyrazol-4-yl]acetic acid
SMILESCc1nn(Cc2ccc(-c3cc4cc(C(F)(F)F)ccc4[nH]3)cc2)c(C)c1CC(=O)O
InChIInChI=1S/C23H20F3N3O2/c1-13-19(11-22(30)31)14(2)29(28-13)12-15-3-5-16(6-4-15)21-10-17-9-18(23(24,25)26)7-8-20(17)27-21/h3-10,27H,11-12H2,1-2H3,(H,30,31)
InChIKeyBTWVKQDPACCYPS-UHFFFAOYSA-N
MW427.43 g/mol
LogP5.34
Rot. Bonds5

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

2-[3,5-dimethyl-1-[[4-[5-(trifluoromethyl)-1H-indol-2-yl]phenyl]methyl]pyrazol-4-yl]acetic acid (PubChem CID 66550738) has the molecular formula C23H20F3N3O2 and a molecular weight of 427.43 g/mol. Its IUPAC name is 2-[3,5-dimethyl-1-[[4-[5-(trifluoromethyl)-1H-indol-2-yl]phenyl]methyl]pyrazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[3,5-dimethyl-1-[[4-[5-(trifluoromethyl)-1H-indol-2-yl]phenyl]methyl]pyrazol-4-yl]acetic acid
PubChem CID66550738
Molecular FormulaC23H20F3N3O2
Molecular Weight427.43 g/mol
Exact Mass427.15
IUPAC Name2-[3,5-dimethyl-1-[[4-[5-(trifluoromethyl)-1H-indol-2-yl]phenyl]methyl]pyrazol-4-yl]acetic acid
SMILESCc1nn(Cc2ccc(-c3cc4cc(C(F)(F)F)ccc4[nH]3)cc2)c(C)c1CC(=O)O
InChIInChI=1S/C23H20F3N3O2/c1-13-19(11-22(30)31)14(2)29(28-13)12-15-3-5-16(6-4-15)21-10-17-9-18(23(24,25)26)7-8-20(17)27-21/h3-10,27H,11-12H2,1-2H3,(H,30,31)
InChIKeyBTWVKQDPACCYPS-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

(1-(2-fluoro-4-[(1H-indole-2-carbonyl)amino]benzyl)-3,5-dimethyl-1H-pyrazol-4-yl)acetic acid
CID 59054497
2-[1-[[4-(1H-indole-2-carbonylamino)phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid
CID 59054508
2-[1-[[4-[(6-fluoro-1H-indole-2-carbonyl)amino]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid
CID 59054513
2-[3,5-diethyl-1-[[4-[(5-fluoro-1H-indole-2-carbonyl)amino]phenyl]methyl]pyrazol-4-yl]acetic acid
CID 59054518
(1-[4-(6-Chloro-1H-indol-2-yl)-benzyl]-3,5-dimethyl-1H-pyrazol-4-yl)-acetic acid
CID 66550737
2-[3,5-dimethyl-1-[[4-[6-(trifluoromethyl)-1H-indol-2-yl]phenyl]methyl]pyrazol-4-yl]acetic acid
CID 66550740
2-[1-[[2-fluoro-4-[6-(trifluoromethyl)-1H-indol-2-yl]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid
CID 66550741
2-[1-[[4-[(5-fluoro-1H-indole-2-carbonyl)amino]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid
CID 86766350
2-[3,5-diethyl-1-[[4-(1H-indole-2-carbonylamino)phenyl]methyl]pyrazol-4-yl]acetic acid
CID 86766354
2-[3,5-diethyl-1-[[4-[(6-fluoro-1H-indole-2-carbonyl)amino]phenyl]methyl]pyrazol-4-yl]acetic acid
CID 86766357
2-[1-[[4-(6-chloro-1H-indol-2-yl)-2-fluorophenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid
CID 122197966
2-[3,5-dimethyl-1-[[2-(trifluoromethyl)-4-[6-(trifluoromethyl)-1H-indol-2-yl]phenyl]methyl]pyrazol-4-yl]acetic acid
CID 122197967

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-dimethyl-1-[[4-[5-(trifluoromethyl)-1H-indol-2-yl]phenyl]methyl]pyrazol-4-yl]acetic acid?
The IUPAC name of 2-[3,5-dimethyl-1-[[4-[5-(trifluoromethyl)-1H-indol-2-yl]phenyl]methyl]pyrazol-4-yl]acetic acid (CID 66550738) is 2-[3,5-dimethyl-1-[[4-[5-(trifluoromethyl)-1H-indol-2-yl]phenyl]methyl]pyrazol-4-yl]acetic acid.
What is the SMILES notation for 2-[3,5-dimethyl-1-[[4-[5-(trifluoromethyl)-1H-indol-2-yl]phenyl]methyl]pyrazol-4-yl]acetic acid?
The canonical SMILES for 2-[3,5-dimethyl-1-[[4-[5-(trifluoromethyl)-1H-indol-2-yl]phenyl]methyl]pyrazol-4-yl]acetic acid is Cc1nn(Cc2ccc(-c3cc4cc(C(F)(F)F)ccc4[nH]3)cc2)c(C)c1CC(=O)O.
What is the InChIKey of 2-[3,5-dimethyl-1-[[4-[5-(trifluoromethyl)-1H-indol-2-yl]phenyl]methyl]pyrazol-4-yl]acetic acid?
The InChIKey is BTWVKQDPACCYPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F3N3O2/c1-13-19(11-22(30)31)14(2)29(28-13)12-15-3-5-16(6-4-15)21-10-17-9-18(23(24,25)26)7-8-20(17)27-21/h3-10,27H,11-12H2,1-2H3,(H,30,31).
What are the key properties of 2-[3,5-dimethyl-1-[[4-[5-(trifluoromethyl)-1H-indol-2-yl]phenyl]methyl]pyrazol-4-yl]acetic acid?
2-[3,5-dimethyl-1-[[4-[5-(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-[[4-[5-(trifluoromethyl)-1H-indol-2-yl]phenyl]methyl]pyrazol-4-yl]acetic acid is sourced from PubChem (CID 66550738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).