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

C30H30Cl2N2O3S — CID 57473614

IUPAC3-[2-[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-2-methylphenyl]propan-2-ylsulfanyl]benzoic acid
SMILESCc1cc(OCc2c(C(C)C)cnn2-c2c(Cl)cccc2Cl)ccc1C(C)(C)Sc1cccc(C(=O)O)c1
InChIInChI=1S/C30H30Cl2N2O3S/c1-18(2)23-16-33-34(28-25(31)10-7-11-26(28)32)27(23)17-37-21-12-13-24(19(3)14-21)30(4,5)38-22-9-6-8-20(15-22)29(35)36/h6-16,18H,17H2,1-5H3,(H,35,36)
InChIKeyRSBQCSAZCPGUAT-UHFFFAOYSA-N
MW569.55 g/mol
LogP8.92
Rot. Bonds9

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

3-[2-[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-2-methylphenyl]propan-2-ylsulfanyl]benzoic acid (PubChem CID 57473614) has the molecular formula C30H30Cl2N2O3S and a molecular weight of 569.55 g/mol. Its IUPAC name is 3-[2-[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-2-methylphenyl]propan-2-ylsulfanyl]benzoic acid.

Molecular Properties

Compound Name3-[2-[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-2-methylphenyl]propan-2-ylsulfanyl]benzoic acid
PubChem CID57473614
Molecular FormulaC30H30Cl2N2O3S
Molecular Weight569.55 g/mol
Exact Mass568.14
IUPAC Name3-[2-[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-2-methylphenyl]propan-2-ylsulfanyl]benzoic acid
SMILESCc1cc(OCc2c(C(C)C)cnn2-c2c(Cl)cccc2Cl)ccc1C(C)(C)Sc1cccc(C(=O)O)c1
InChIInChI=1S/C30H30Cl2N2O3S/c1-18(2)23-16-33-34(28-25(31)10-7-11-26(28)32)27(23)17-37-21-12-13-24(19(3)14-21)30(4,5)38-22-9-6-8-20(15-22)29(35)36/h6-16,18H,17H2,1-5H3,(H,35,36)
InChIKeyRSBQCSAZCPGUAT-UHFFFAOYSA-N
XLogP8.92
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.55
LogP ≤ 58.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(E)-2-[2-chloro-4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]phenyl]ethenyl]benzoic acid
CID 118722187
4-[[4-[[2-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-3-yl]methoxy]-N,2-dimethylanilino]methyl]-2-(trifluoromethyl)benzoic acid
CID 24779937
3-[[4-[[2-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-3-yl]methoxy]-N,2-dimethylanilino]methyl]-5-(trifluoromethyl)benzoic acid
CID 24779938
5-[[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-N,2-dimethylanilino]methyl]-2-fluorobenzoic acid
CID 24779940
3-[[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-N,2-dimethylanilino]methyl]-4-fluorobenzoic acid
CID 24780079
5-[2-Methyl-4-[[4-propan-2-yl-2-[2-(trifluoromethoxy)phenyl]pyrazol-3-yl]methoxy]phenyl]thiophene-2-carboxylic acid
CID 24780511
4-[2-[2-Methyl-4-[[4-propan-2-yl-2-[2-(trifluoromethoxy)phenyl]pyrazol-3-yl]methoxy]phenyl]propan-2-ylsulfanyl]benzoic acid
CID 67527653
4-[[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-N,2-dimethylanilino]methyl]-2,3-difluorobenzoic acid
CID 67527727
4-[[4-[[2-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-3-yl]methoxy]-N,2-dimethylanilino]methyl]-3-(trifluoromethyl)benzoic acid
CID 67527974
3-[2-[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-N,2-dimethylanilino]ethyl]-4-fluorobenzoic acid
CID 67528000
4-[4-[[1-(2,6-Dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-2-methylphenyl]-2-fluorobenzoic acid
CID 67528071
2-[2-[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-N,2-dimethylanilino]ethyl]-4-fluorobenzoic acid
CID 67528100

Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-2-methylphenyl]propan-2-ylsulfanyl]benzoic acid?
The IUPAC name of 3-[2-[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-2-methylphenyl]propan-2-ylsulfanyl]benzoic acid (CID 57473614) is 3-[2-[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-2-methylphenyl]propan-2-ylsulfanyl]benzoic acid.
What is the SMILES notation for 3-[2-[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-2-methylphenyl]propan-2-ylsulfanyl]benzoic acid?
The canonical SMILES for 3-[2-[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-2-methylphenyl]propan-2-ylsulfanyl]benzoic acid is Cc1cc(OCc2c(C(C)C)cnn2-c2c(Cl)cccc2Cl)ccc1C(C)(C)Sc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[2-[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-2-methylphenyl]propan-2-ylsulfanyl]benzoic acid?
The InChIKey is RSBQCSAZCPGUAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30Cl2N2O3S/c1-18(2)23-16-33-34(28-25(31)10-7-11-26(28)32)27(23)17-37-21-12-13-24(19(3)14-21)30(4,5)38-22-9-6-8-20(15-22)29(35)36/h6-16,18H,17H2,1-5H3,(H,35,36).
What are the key properties of 3-[2-[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-2-methylphenyl]propan-2-ylsulfanyl]benzoic acid?
3-[2-[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-2-methylphenyl]propan-2-ylsulfanyl]benzoic acid has a molecular weight of 569.55 g/mol, XLogP of 8.92, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-2-methylphenyl]propan-2-ylsulfanyl]benzoic acid is sourced from PubChem (CID 57473614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).