5-[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-2-methylphenyl]thiophene-2-carboxylic acid

C25H22Cl2N2O3S — CID 24780510

IUPAC5-[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-2-methylphenyl]thiophene-2-carboxylic acid
SMILESCc1cc(OCc2c(C(C)C)cnn2-c2c(Cl)cccc2Cl)ccc1-c1ccc(C(=O)O)s1
InChIInChI=1S/C25H22Cl2N2O3S/c1-14(2)18-12-28-29(24-19(26)5-4-6-20(24)27)21(18)13-32-16-7-8-17(15(3)11-16)22-9-10-23(33-22)25(30)31/h4-12,14H,13H2,1-3H3,(H,30,31)
InChIKeyGECYOKBCGOQDRO-UHFFFAOYSA-N
MW501.44 g/mol
LogP7.62
Rot. Bonds7

About 5-[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-2-methylphenyl]thiophene-2-carboxylic acid

5-[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-2-methylphenyl]thiophene-2-carboxylic acid (PubChem CID 24780510) has the molecular formula C25H22Cl2N2O3S and a molecular weight of 501.44 g/mol. Its IUPAC name is 5-[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-2-methylphenyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-2-methylphenyl]thiophene-2-carboxylic acid
PubChem CID24780510
Molecular FormulaC25H22Cl2N2O3S
Molecular Weight501.44 g/mol
Exact Mass500.07
IUPAC Name5-[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-2-methylphenyl]thiophene-2-carboxylic acid
SMILESCc1cc(OCc2c(C(C)C)cnn2-c2c(Cl)cccc2Cl)ccc1-c1ccc(C(=O)O)s1
InChIInChI=1S/C25H22Cl2N2O3S/c1-14(2)18-12-28-29(24-19(26)5-4-6-20(24)27)21(18)13-32-16-7-8-17(15(3)11-16)22-9-10-23(33-22)25(30)31/h4-12,14H,13H2,1-3H3,(H,30,31)
InChIKeyGECYOKBCGOQDRO-UHFFFAOYSA-N
XLogP7.62
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.44
LogP ≤ 57.62
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
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]-2-methylphenyl]-2-fluorobenzoic acid
CID 67528071
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
4-[4-[[1-(2,6-Dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-2-methylphenyl]-2,6-difluorobenzoic acid
CID 67528855
6-[2-Methyl-4-[[4-propan-2-yl-2-[2-(trifluoromethoxy)phenyl]pyrazol-3-yl]methoxy]phenyl]-1-benzothiophene-2-carboxylic acid
CID 67528868
2-[[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-N-ethyl-2-methylanilino]methyl]benzoic acid
CID 24780647
4-[[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-N,2-dimethylanilino]methyl]-2-methylbenzoic acid
CID 24781963
4-[[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-N,2-dimethylanilino]methyl]-2-pentylbenzoic acid
CID 24782123
1-{4-[2-(2,6-Dichloro-phenyl)-4-isopropyl-2H-pyrazol-3-ylmethoxy]-2-methyl-phenyl}-ethanone
CID 57443270
6-[4-[[1-(2,6-Dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-2-methylphenyl]-2-methyl-1-benzofuran-3-carboxylic acid
CID 57443368

Frequently Asked Questions

What is the IUPAC name of 5-[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-2-methylphenyl]thiophene-2-carboxylic acid?
The IUPAC name of 5-[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-2-methylphenyl]thiophene-2-carboxylic acid (CID 24780510) is 5-[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-2-methylphenyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-2-methylphenyl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-2-methylphenyl]thiophene-2-carboxylic acid is Cc1cc(OCc2c(C(C)C)cnn2-c2c(Cl)cccc2Cl)ccc1-c1ccc(C(=O)O)s1.
What is the InChIKey of 5-[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-2-methylphenyl]thiophene-2-carboxylic acid?
The InChIKey is GECYOKBCGOQDRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22Cl2N2O3S/c1-14(2)18-12-28-29(24-19(26)5-4-6-20(24)27)21(18)13-32-16-7-8-17(15(3)11-16)22-9-10-23(33-22)25(30)31/h4-12,14H,13H2,1-3H3,(H,30,31).
What are the key properties of 5-[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-2-methylphenyl]thiophene-2-carboxylic acid?
5-[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-2-methylphenyl]thiophene-2-carboxylic acid has a molecular weight of 501.44 g/mol, XLogP of 7.62, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-2-methylphenyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 24780510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).