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

C24H21F3N2O3S — CID 10457603

IUPAC2-[6-[2-[3-methyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]propoxy]-1-benzothiophen-3-yl]acetic acid
SMILESCc1nn(-c2ccc(C(F)(F)F)cc2)cc1C(C)COc1ccc2c(CC(=O)O)csc2c1
InChIInChI=1S/C24H21F3N2O3S/c1-14(12-32-19-7-8-20-16(9-23(30)31)13-33-22(20)10-19)21-11-29(28-15(21)2)18-5-3-17(4-6-18)24(25,26)27/h3-8,10-11,13-14H,9,12H2,1-2H3,(H,30,31)
InChIKeyQCFMVQUPJJYHSC-UHFFFAOYSA-N
MW474.50 g/mol
LogP6.22
Rot. Bonds7

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

2-[6-[2-[3-methyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]propoxy]-1-benzothiophen-3-yl]acetic acid (PubChem CID 10457603) has the molecular formula C24H21F3N2O3S and a molecular weight of 474.50 g/mol. Its IUPAC name is 2-[6-[2-[3-methyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]propoxy]-1-benzothiophen-3-yl]acetic acid.

Molecular Properties

Compound Name2-[6-[2-[3-methyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]propoxy]-1-benzothiophen-3-yl]acetic acid
PubChem CID10457603
Molecular FormulaC24H21F3N2O3S
Molecular Weight474.50 g/mol
Exact Mass474.12
IUPAC Name2-[6-[2-[3-methyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]propoxy]-1-benzothiophen-3-yl]acetic acid
SMILESCc1nn(-c2ccc(C(F)(F)F)cc2)cc1C(C)COc1ccc2c(CC(=O)O)csc2c1
InChIInChI=1S/C24H21F3N2O3S/c1-14(12-32-19-7-8-20-16(9-23(30)31)13-33-22(20)10-19)21-11-29(28-15(21)2)18-5-3-17(4-6-18)24(25,26)27/h3-8,10-11,13-14H,9,12H2,1-2H3,(H,30,31)
InChIKeyQCFMVQUPJJYHSC-UHFFFAOYSA-N
XLogP6.22
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.50
LogP ≤ 56.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[6-[2-[3-methyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]propoxy]-1-benzothiophen-3-yl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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
6-[2-Methyl-4-[[4-propan-2-yl-2-[2-(trifluoromethoxy)phenyl]pyrazol-3-yl]methoxy]phenyl]-1-benzothiophene-3-carboxylic acid
CID 24780373
5-[2-Methyl-4-[[4-propan-2-yl-2-[2-(trifluoromethoxy)phenyl]pyrazol-3-yl]methoxy]phenyl]thiophene-2-carboxylic acid
CID 24780511

Frequently Asked Questions

What is the IUPAC name of 2-[6-[2-[3-methyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]propoxy]-1-benzothiophen-3-yl]acetic acid?
The IUPAC name of 2-[6-[2-[3-methyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]propoxy]-1-benzothiophen-3-yl]acetic acid (CID 10457603) is 2-[6-[2-[3-methyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]propoxy]-1-benzothiophen-3-yl]acetic acid.
What is the SMILES notation for 2-[6-[2-[3-methyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]propoxy]-1-benzothiophen-3-yl]acetic acid?
The canonical SMILES for 2-[6-[2-[3-methyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]propoxy]-1-benzothiophen-3-yl]acetic acid is Cc1nn(-c2ccc(C(F)(F)F)cc2)cc1C(C)COc1ccc2c(CC(=O)O)csc2c1.
What is the InChIKey of 2-[6-[2-[3-methyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]propoxy]-1-benzothiophen-3-yl]acetic acid?
The InChIKey is QCFMVQUPJJYHSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F3N2O3S/c1-14(12-32-19-7-8-20-16(9-23(30)31)13-33-22(20)10-19)21-11-29(28-15(21)2)18-5-3-17(4-6-18)24(25,26)27/h3-8,10-11,13-14H,9,12H2,1-2H3,(H,30,31).
What are the key properties of 2-[6-[2-[3-methyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]propoxy]-1-benzothiophen-3-yl]acetic acid?
2-[6-[2-[3-methyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]propoxy]-1-benzothiophen-3-yl]acetic acid has a molecular weight of 474.50 g/mol, XLogP of 6.22, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[2-[3-methyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]propoxy]-1-benzothiophen-3-yl]acetic acid is sourced from PubChem (CID 10457603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).