3-[3-[[1-[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-2,2-difluoropropyl]amino]-2-hydroxyphenyl]cyclohexane-1-carboxylic acid

C28H33F2N3O4 — CID 66810475

IUPAC3-[3-[[1-[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-2,2-difluoropropyl]amino]-2-hydroxyphenyl]cyclohexane-1-carboxylic acid
SMILESCc1ccc(-n2[nH]c(C)c(C(Nc3cccc(C4CCCC(C(=O)O)C4)c3O)C(C)(F)F)c2=O)cc1C
InChIInChI=1S/C28H33F2N3O4/c1-15-11-12-20(13-16(15)2)33-26(35)23(17(3)32-33)25(28(4,29)30)31-22-10-6-9-21(24(22)34)18-7-5-8-19(14-18)27(36)37/h6,9-13,18-19,25,31-32,34H,5,7-8,14H2,1-4H3,(H,36,37)
InChIKeyIXIGMIJDOPSOHN-UHFFFAOYSA-N
MW513.59 g/mol
LogP5.96
Rot. Bonds7

About 3-[3-[[1-[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-2,2-difluoropropyl]amino]-2-hydroxyphenyl]cyclohexane-1-carboxylic acid

3-[3-[[1-[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-2,2-difluoropropyl]amino]-2-hydroxyphenyl]cyclohexane-1-carboxylic acid (PubChem CID 66810475) has the molecular formula C28H33F2N3O4 and a molecular weight of 513.59 g/mol. Its IUPAC name is 3-[3-[[1-[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-2,2-difluoropropyl]amino]-2-hydroxyphenyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name3-[3-[[1-[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-2,2-difluoropropyl]amino]-2-hydroxyphenyl]cyclohexane-1-carboxylic acid
PubChem CID66810475
Molecular FormulaC28H33F2N3O4
Molecular Weight513.59 g/mol
Exact Mass513.24
IUPAC Name3-[3-[[1-[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-2,2-difluoropropyl]amino]-2-hydroxyphenyl]cyclohexane-1-carboxylic acid
SMILESCc1ccc(-n2[nH]c(C)c(C(Nc3cccc(C4CCCC(C(=O)O)C4)c3O)C(C)(F)F)c2=O)cc1C
InChIInChI=1S/C28H33F2N3O4/c1-15-11-12-20(13-16(15)2)33-26(35)23(17(3)32-33)25(28(4,29)30)31-22-10-6-9-21(24(22)34)18-7-5-8-19(14-18)27(36)37/h6,9-13,18-19,25,31-32,34H,5,7-8,14H2,1-4H3,(H,36,37)
InChIKeyIXIGMIJDOPSOHN-UHFFFAOYSA-N
XLogP5.96
TPSA107.35 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.59
LogP ≤ 55.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}

Analyze 3-[3-[[1-[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-2,2-difluoropropyl]amino]-2-hydroxyphenyl]cyclohexane-1-carboxylic acid with MolForge

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Related Compounds

Eltrombopag
CID 135449332
Eltrombopag choline
CID 157010649
Eltrombopag olamine
CID 135449331
Eltrombopag ethanolamine
CID 136036248
sodium 3-[3-[[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-2-hydroxyphenyl]benzoate
CID 136036247
3-(3-((2-(3,4-dimethylphenyl)-5-(113C)methyl-3-oxo-(3,4,5-13C3)1H-pyrazol-4-yl)diazenyl)-2-hydroxyphenyl)benzoic acid
CID 136205847
3-[4-[[1-[1-(3,4-dimethylphenyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]-2,2,2-trifluoroethyl]amino]-2-hydroxyphenyl]cyclohexane-1-carboxylic acid
CID 66810364
3-[3-[1-[[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]amino]-2,2,2-trifluoroethyl]-2-hydroxyphenyl]cyclohexane-1-carboxylic acid
CID 66810376
2-(3,4-dimethylphenyl)-5-methyl-4-[2,2,2-trifluoro-1-[2-hydroxy-3-[3-(2H-tetrazol-5-yl)cyclohexyl]anilino]ethyl]-1H-pyrazol-3-one
CID 66810456
ethyl 3-[3-[[1-[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-2,2,2-trifluoroethyl]amino]-2-hydroxyphenyl]cyclohexane-1-carboxylate
CID 66810459
3-[3-[[1-[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-2,2,2-trifluoroethyl]amino]-2-hydroxyphenyl]cyclohexane-1-carboxylic acid
CID 66810465
ethyl 3-[3-[1-[[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]amino]-2,2-difluoropropyl]-2-hydroxyphenyl]cyclohexane-1-carboxylate
CID 66810509

Frequently Asked Questions

What is the IUPAC name of 3-[3-[[1-[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-2,2-difluoropropyl]amino]-2-hydroxyphenyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 3-[3-[[1-[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-2,2-difluoropropyl]amino]-2-hydroxyphenyl]cyclohexane-1-carboxylic acid (CID 66810475) is 3-[3-[[1-[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-2,2-difluoropropyl]amino]-2-hydroxyphenyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 3-[3-[[1-[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-2,2-difluoropropyl]amino]-2-hydroxyphenyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 3-[3-[[1-[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-2,2-difluoropropyl]amino]-2-hydroxyphenyl]cyclohexane-1-carboxylic acid is Cc1ccc(-n2[nH]c(C)c(C(Nc3cccc(C4CCCC(C(=O)O)C4)c3O)C(C)(F)F)c2=O)cc1C.
What is the InChIKey of 3-[3-[[1-[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-2,2-difluoropropyl]amino]-2-hydroxyphenyl]cyclohexane-1-carboxylic acid?
The InChIKey is IXIGMIJDOPSOHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33F2N3O4/c1-15-11-12-20(13-16(15)2)33-26(35)23(17(3)32-33)25(28(4,29)30)31-22-10-6-9-21(24(22)34)18-7-5-8-19(14-18)27(36)37/h6,9-13,18-19,25,31-32,34H,5,7-8,14H2,1-4H3,(H,36,37).
What are the key properties of 3-[3-[[1-[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-2,2-difluoropropyl]amino]-2-hydroxyphenyl]cyclohexane-1-carboxylic acid?
3-[3-[[1-[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-2,2-difluoropropyl]amino]-2-hydroxyphenyl]cyclohexane-1-carboxylic acid has a molecular weight of 513.59 g/mol, XLogP of 5.96, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[1-[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-2,2-difluoropropyl]amino]-2-hydroxyphenyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 66810475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).