2-[3-[2-[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-2-methylphenyl]propan-2-ylsulfanyl]phenyl]acetic acid

C31H32Cl2N2O3S — CID 67527654

IUPAC2-[3-[2-[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-2-methylphenyl]propan-2-ylsulfanyl]phenyl]acetic acid
SMILESCc1cc(OCc2c(C(C)C)cnn2-c2c(Cl)cccc2Cl)ccc1C(C)(C)Sc1cccc(CC(=O)O)c1
InChIInChI=1S/C31H32Cl2N2O3S/c1-19(2)24-17-34-35(30-26(32)10-7-11-27(30)33)28(24)18-38-22-12-13-25(20(3)14-22)31(4,5)39-23-9-6-8-21(15-23)16-29(36)37/h6-15,17,19H,16,18H2,1-5H3,(H,36,37)
InChIKeyNXZMVBZEHAYXQS-UHFFFAOYSA-N
MW583.58 g/mol
LogP8.84
Rot. Bonds10

About 2-[3-[2-[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-2-methylphenyl]propan-2-ylsulfanyl]phenyl]acetic acid

2-[3-[2-[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-2-methylphenyl]propan-2-ylsulfanyl]phenyl]acetic acid (PubChem CID 67527654) has the molecular formula C31H32Cl2N2O3S and a molecular weight of 583.58 g/mol. Its IUPAC name is 2-[3-[2-[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-2-methylphenyl]propan-2-ylsulfanyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[3-[2-[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-2-methylphenyl]propan-2-ylsulfanyl]phenyl]acetic acid
PubChem CID67527654
Molecular FormulaC31H32Cl2N2O3S
Molecular Weight583.58 g/mol
Exact Mass582.15
IUPAC Name2-[3-[2-[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-2-methylphenyl]propan-2-ylsulfanyl]phenyl]acetic acid
SMILESCc1cc(OCc2c(C(C)C)cnn2-c2c(Cl)cccc2Cl)ccc1C(C)(C)Sc1cccc(CC(=O)O)c1
InChIInChI=1S/C31H32Cl2N2O3S/c1-19(2)24-17-34-35(30-26(32)10-7-11-27(30)33)28(24)18-38-22-12-13-25(20(3)14-22)31(4,5)39-23-9-6-8-21(15-23)16-29(36)37/h6-15,17,19H,16,18H2,1-5H3,(H,36,37)
InChIKeyNXZMVBZEHAYXQS-UHFFFAOYSA-N
XLogP8.84
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.58
LogP ≤ 58.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[4-[[2-(4-Chlorophenyl)pyrazol-3-yl]methoxy]-2,3-dimethylphenyl]propanoic acid
CID 59455552
3-[(E)-2-[2-chloro-4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]phenyl]ethenyl]benzoic acid
CID 118722187
3-[4-[[2-(4-Chlorophenyl)pyrazol-3-yl]methoxy]-3-fluoro-2-methylphenyl]propanoic acid
CID 59455532
4-[4-[[1-(2,6-Dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-2-methylphenyl]-2-fluorobenzoic acid
CID 67528071
3-[1-[2-Methyl-4-[[4-propan-2-yl-2-[2-(trifluoromethoxy)phenyl]pyrazol-3-yl]methoxy]phenyl]ethylsulfanyl]benzoic acid
CID 67528116
3-[2-[2-Methyl-4-[[4-propan-2-yl-2-[2-(trifluoromethoxy)phenyl]pyrazol-3-yl]methoxy]phenyl]propan-2-ylsulfanyl]benzoic acid
CID 67528165
2-[4-[2-[2-Methyl-4-[[4-propan-2-yl-2-[2-(trifluoromethoxy)phenyl]pyrazol-3-yl]methoxy]phenyl]propan-2-ylsulfanyl]phenyl]acetic acid
CID 67528274
4-[4-[[1-(2,6-Dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-2-methylphenyl]-2,6-difluorobenzoic acid
CID 67528855
2-[3-[2-[2-Methyl-4-[[4-propan-2-yl-2-[2-(trifluoromethoxy)phenyl]pyrazol-3-yl]methoxy]phenyl]propan-2-ylsulfanyl]phenyl]acetic acid
CID 67529689
5-[4-[[1-(2,6-Dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-2-methylphenyl]thiophene-2-carboxylic acid
CID 24780510
2-[2-[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-N,2-dimethylanilino]ethyl]-5-methylbenzoic acid
CID 24780646
2-[[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-N-ethyl-2-methylanilino]methyl]benzoic acid
CID 24780647

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-2-methylphenyl]propan-2-ylsulfanyl]phenyl]acetic acid?
The IUPAC name of 2-[3-[2-[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-2-methylphenyl]propan-2-ylsulfanyl]phenyl]acetic acid (CID 67527654) is 2-[3-[2-[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-2-methylphenyl]propan-2-ylsulfanyl]phenyl]acetic acid.
What is the SMILES notation for 2-[3-[2-[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-2-methylphenyl]propan-2-ylsulfanyl]phenyl]acetic acid?
The canonical SMILES for 2-[3-[2-[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-2-methylphenyl]propan-2-ylsulfanyl]phenyl]acetic acid is Cc1cc(OCc2c(C(C)C)cnn2-c2c(Cl)cccc2Cl)ccc1C(C)(C)Sc1cccc(CC(=O)O)c1.
What is the InChIKey of 2-[3-[2-[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-2-methylphenyl]propan-2-ylsulfanyl]phenyl]acetic acid?
The InChIKey is NXZMVBZEHAYXQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32Cl2N2O3S/c1-19(2)24-17-34-35(30-26(32)10-7-11-27(30)33)28(24)18-38-22-12-13-25(20(3)14-22)31(4,5)39-23-9-6-8-21(15-23)16-29(36)37/h6-15,17,19H,16,18H2,1-5H3,(H,36,37).
What are the key properties of 2-[3-[2-[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-2-methylphenyl]propan-2-ylsulfanyl]phenyl]acetic acid?
2-[3-[2-[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-2-methylphenyl]propan-2-ylsulfanyl]phenyl]acetic acid has a molecular weight of 583.58 g/mol, XLogP of 8.84, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-2-methylphenyl]propan-2-ylsulfanyl]phenyl]acetic acid is sourced from PubChem (CID 67527654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).