1-[[4-[5-[4-(2-methylpropyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]pyrazole-3-carboxylic acid

C24H21F3N4O3 — CID 24961313

IUPAC1-[[4-[5-[4-(2-methylpropyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]pyrazole-3-carboxylic acid
SMILESCC(C)Cc1ccc(-c2nc(-c3ccc(Cn4ccc(C(=O)O)n4)cc3)no2)cc1C(F)(F)F
InChIInChI=1S/C24H21F3N4O3/c1-14(2)11-17-7-8-18(12-19(17)24(25,26)27)22-28-21(30-34-22)16-5-3-15(4-6-16)13-31-10-9-20(29-31)23(32)33/h3-10,12,14H,11,13H2,1-2H3,(H,32,33)
InChIKeyLGFIUPIVGFAHKR-UHFFFAOYSA-N
MW470.45 g/mol
LogP5.56
Rot. Bonds7

About 1-[[4-[5-[4-(2-methylpropyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]pyrazole-3-carboxylic acid

1-[[4-[5-[4-(2-methylpropyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]pyrazole-3-carboxylic acid (PubChem CID 24961313) has the molecular formula C24H21F3N4O3 and a molecular weight of 470.45 g/mol. Its IUPAC name is 1-[[4-[5-[4-(2-methylpropyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name1-[[4-[5-[4-(2-methylpropyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]pyrazole-3-carboxylic acid
PubChem CID24961313
Molecular FormulaC24H21F3N4O3
Molecular Weight470.45 g/mol
Exact Mass470.16
IUPAC Name1-[[4-[5-[4-(2-methylpropyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]pyrazole-3-carboxylic acid
SMILESCC(C)Cc1ccc(-c2nc(-c3ccc(Cn4ccc(C(=O)O)n4)cc3)no2)cc1C(F)(F)F
InChIInChI=1S/C24H21F3N4O3/c1-14(2)11-17-7-8-18(12-19(17)24(25,26)27)22-28-21(30-34-22)16-5-3-15(4-6-16)13-31-10-9-20(29-31)23(32)33/h3-10,12,14H,11,13H2,1-2H3,(H,32,33)
InChIKeyLGFIUPIVGFAHKR-UHFFFAOYSA-N
XLogP5.56
TPSA94.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.45
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-[5-[4-(2-methylpropyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]pyrazole-3-carboxylic acid?
The IUPAC name of 1-[[4-[5-[4-(2-methylpropyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]pyrazole-3-carboxylic acid (CID 24961313) is 1-[[4-[5-[4-(2-methylpropyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]pyrazole-3-carboxylic acid.
What is the SMILES notation for 1-[[4-[5-[4-(2-methylpropyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]pyrazole-3-carboxylic acid?
The canonical SMILES for 1-[[4-[5-[4-(2-methylpropyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]pyrazole-3-carboxylic acid is CC(C)Cc1ccc(-c2nc(-c3ccc(Cn4ccc(C(=O)O)n4)cc3)no2)cc1C(F)(F)F.
What is the InChIKey of 1-[[4-[5-[4-(2-methylpropyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]pyrazole-3-carboxylic acid?
The InChIKey is LGFIUPIVGFAHKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F3N4O3/c1-14(2)11-17-7-8-18(12-19(17)24(25,26)27)22-28-21(30-34-22)16-5-3-15(4-6-16)13-31-10-9-20(29-31)23(32)33/h3-10,12,14H,11,13H2,1-2H3,(H,32,33).
What are the key properties of 1-[[4-[5-[4-(2-methylpropyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]pyrazole-3-carboxylic acid?
1-[[4-[5-[4-(2-methylpropyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]pyrazole-3-carboxylic acid has a molecular weight of 470.45 g/mol, XLogP of 5.56, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[5-[4-(2-methylpropyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]pyrazole-3-carboxylic acid is sourced from PubChem (CID 24961313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).