2-[6-[2-[3-ethyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]propoxy]-1-benzothiophen-3-yl]acetic acid

C25H23F3N2O3S — CID 142923319

IUPAC2-[6-[2-[3-ethyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]propoxy]-1-benzothiophen-3-yl]acetic acid
SMILESCCc1nn(-c2ccc(C(F)(F)F)cc2)cc1C(C)COc1ccc2c(CC(=O)O)csc2c1
InChIInChI=1S/C25H23F3N2O3S/c1-3-22-21(12-30(29-22)18-6-4-17(5-7-18)25(26,27)28)15(2)13-33-19-8-9-20-16(10-24(31)32)14-34-23(20)11-19/h4-9,11-12,14-15H,3,10,13H2,1-2H3,(H,31,32)
InChIKeyPCNFHQGZUKZRII-UHFFFAOYSA-N
MW488.53 g/mol
LogP6.48
Rot. Bonds8

About 2-[6-[2-[3-ethyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]propoxy]-1-benzothiophen-3-yl]acetic acid

2-[6-[2-[3-ethyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]propoxy]-1-benzothiophen-3-yl]acetic acid (PubChem CID 142923319) has the molecular formula C25H23F3N2O3S and a molecular weight of 488.53 g/mol. Its IUPAC name is 2-[6-[2-[3-ethyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]propoxy]-1-benzothiophen-3-yl]acetic acid.

Molecular Properties

Compound Name2-[6-[2-[3-ethyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]propoxy]-1-benzothiophen-3-yl]acetic acid
PubChem CID142923319
Molecular FormulaC25H23F3N2O3S
Molecular Weight488.53 g/mol
Exact Mass488.14
IUPAC Name2-[6-[2-[3-ethyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]propoxy]-1-benzothiophen-3-yl]acetic acid
SMILESCCc1nn(-c2ccc(C(F)(F)F)cc2)cc1C(C)COc1ccc2c(CC(=O)O)csc2c1
InChIInChI=1S/C25H23F3N2O3S/c1-3-22-21(12-30(29-22)18-6-4-17(5-7-18)25(26,27)28)15(2)13-33-19-8-9-20-16(10-24(31)32)14-34-23(20)11-19/h4-9,11-12,14-15H,3,10,13H2,1-2H3,(H,31,32)
InChIKeyPCNFHQGZUKZRII-UHFFFAOYSA-N
XLogP6.48
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.53
LogP ≤ 56.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(4-Fluoro-6-((1-methyl-3-(trifluoromethyl)-1H-pyrazol-5-yl)methoxy)-1-benzothiophen-3-yl)acetic acid
CID 89767891
(4-Methyl-6-((1-methyl-3-(trifluoromethyl)-1H-pyrazol-5-yl)methoxy)-1-benzothiophen-3-yl)acetic acid
CID 89768820
(6-((1-Methyl-3-(trifluoromethyl)-1H-pyrazol-5-yl)methoxy)-1-benzothiophen-3-yl)acetic acid
CID 89768822
Ethyl(6-((1-methyl-3-(trifluoromethyl)-1H-pyrazol-5-yl)methoxy)-1-benzothiophen-3-yl)acetate
CID 89768891
(6-((1-Methyl-3-(trifluoromethyl)-1H-pyrazol-5-yl)methoxy)-4-(trifluoromethyl)-1-benzothiophen-3-yl)acetic acid
CID 89768892
Methyl(4-methyl-6-((1-methyl-3-(trifluoromethyl)-1H-pyrazol-5-yl)methoxy)-1-benzothiophen-3-yl)acetate
CID 89775282
Methyl(4-fluoro-6-((1-methyl-3-(trifluoromethyl)-1H-pyrazol-5-yl)methoxy)-1-benzothiophen-3-yl)acetate
CID 118667066
2-[6-[[3-Methyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methoxy]-1-benzothiophen-3-yl]acetic acid
CID 10095083
2-[6-[[3-Methyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methylsulfanyl]-1-benzofuran-3-yl]acetic acid
CID 10366272
2-[6-[1-[3-Methyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]ethylsulfanyl]-1-benzofuran-3-yl]acetic acid
CID 10434386
2-[6-[2-[3-Methyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]propoxy]-1-benzothiophen-3-yl]acetic acid
CID 10457603
6-[2-Methyl-4-[[4-propan-2-yl-2-[2-(trifluoromethoxy)phenyl]pyrazol-3-yl]methoxy]phenyl]-1-benzothiophene-3-carboxylic acid
CID 24780373

Frequently Asked Questions

What is the IUPAC name of 2-[6-[2-[3-ethyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]propoxy]-1-benzothiophen-3-yl]acetic acid?
The IUPAC name of 2-[6-[2-[3-ethyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]propoxy]-1-benzothiophen-3-yl]acetic acid (CID 142923319) is 2-[6-[2-[3-ethyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]propoxy]-1-benzothiophen-3-yl]acetic acid.
What is the SMILES notation for 2-[6-[2-[3-ethyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]propoxy]-1-benzothiophen-3-yl]acetic acid?
The canonical SMILES for 2-[6-[2-[3-ethyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]propoxy]-1-benzothiophen-3-yl]acetic acid is CCc1nn(-c2ccc(C(F)(F)F)cc2)cc1C(C)COc1ccc2c(CC(=O)O)csc2c1.
What is the InChIKey of 2-[6-[2-[3-ethyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]propoxy]-1-benzothiophen-3-yl]acetic acid?
The InChIKey is PCNFHQGZUKZRII-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F3N2O3S/c1-3-22-21(12-30(29-22)18-6-4-17(5-7-18)25(26,27)28)15(2)13-33-19-8-9-20-16(10-24(31)32)14-34-23(20)11-19/h4-9,11-12,14-15H,3,10,13H2,1-2H3,(H,31,32).
What are the key properties of 2-[6-[2-[3-ethyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]propoxy]-1-benzothiophen-3-yl]acetic acid?
2-[6-[2-[3-ethyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]propoxy]-1-benzothiophen-3-yl]acetic acid has a molecular weight of 488.53 g/mol, XLogP of 6.48, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[2-[3-ethyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]propoxy]-1-benzothiophen-3-yl]acetic acid is sourced from PubChem (CID 142923319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).