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

C28H30F5N3O4 — CID 87164114

IUPAC3-[3-[[1-[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-2,2,3,3,3-pentafluoropropyl]amino]-2-hydroxyphenyl]cyclohexane-1-carboxylic acid
SMILESCc1ccc(-n2[nH]c(C)c(C(Nc3cccc(C4CCCC(C(=O)O)C4)c3O)C(F)(F)C(F)(F)F)c2=O)cc1C
InChIInChI=1S/C28H30F5N3O4/c1-14-10-11-19(12-15(14)2)36-25(38)22(16(3)35-36)24(27(29,30)28(31,32)33)34-21-9-5-8-20(23(21)37)17-6-4-7-18(13-17)26(39)40/h5,8-12,17-18,24,34-35,37H,4,6-7,13H2,1-3H3,(H,39,40)
InChIKeyOOOVSBQASOXXDA-UHFFFAOYSA-N
MW567.56 g/mol
LogP6.51
Rot. Bonds7

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

3-[3-[[1-[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-2,2,3,3,3-pentafluoropropyl]amino]-2-hydroxyphenyl]cyclohexane-1-carboxylic acid (PubChem CID 87164114) has the molecular formula C28H30F5N3O4 and a molecular weight of 567.56 g/mol. Its IUPAC name is 3-[3-[[1-[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-2,2,3,3,3-pentafluoropropyl]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]-2,2,3,3,3-pentafluoropropyl]amino]-2-hydroxyphenyl]cyclohexane-1-carboxylic acid
PubChem CID87164114
Molecular FormulaC28H30F5N3O4
Molecular Weight567.56 g/mol
Exact Mass567.22
IUPAC Name3-[3-[[1-[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-2,2,3,3,3-pentafluoropropyl]amino]-2-hydroxyphenyl]cyclohexane-1-carboxylic acid
SMILESCc1ccc(-n2[nH]c(C)c(C(Nc3cccc(C4CCCC(C(=O)O)C4)c3O)C(F)(F)C(F)(F)F)c2=O)cc1C
InChIInChI=1S/C28H30F5N3O4/c1-14-10-11-19(12-15(14)2)36-25(38)22(16(3)35-36)24(27(29,30)28(31,32)33)34-21-9-5-8-20(23(21)37)17-6-4-7-18(13-17)26(39)40/h5,8-12,17-18,24,34-35,37H,4,6-7,13H2,1-3H3,(H,39,40)
InChIKeyOOOVSBQASOXXDA-UHFFFAOYSA-N
XLogP6.51
TPSA107.35 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.56
LogP ≤ 56.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[[1-[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-2,2,3,3,3-pentafluoropropyl]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]-2,2,3,3,3-pentafluoropropyl]amino]-2-hydroxyphenyl]cyclohexane-1-carboxylic acid (CID 87164114) is 3-[3-[[1-[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-2,2,3,3,3-pentafluoropropyl]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]-2,2,3,3,3-pentafluoropropyl]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]-2,2,3,3,3-pentafluoropropyl]amino]-2-hydroxyphenyl]cyclohexane-1-carboxylic acid is Cc1ccc(-n2[nH]c(C)c(C(Nc3cccc(C4CCCC(C(=O)O)C4)c3O)C(F)(F)C(F)(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]-2,2,3,3,3-pentafluoropropyl]amino]-2-hydroxyphenyl]cyclohexane-1-carboxylic acid?
The InChIKey is OOOVSBQASOXXDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F5N3O4/c1-14-10-11-19(12-15(14)2)36-25(38)22(16(3)35-36)24(27(29,30)28(31,32)33)34-21-9-5-8-20(23(21)37)17-6-4-7-18(13-17)26(39)40/h5,8-12,17-18,24,34-35,37H,4,6-7,13H2,1-3H3,(H,39,40).
What are the key properties of 3-[3-[[1-[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-2,2,3,3,3-pentafluoropropyl]amino]-2-hydroxyphenyl]cyclohexane-1-carboxylic acid?
3-[3-[[1-[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-2,2,3,3,3-pentafluoropropyl]amino]-2-hydroxyphenyl]cyclohexane-1-carboxylic acid has a molecular weight of 567.56 g/mol, XLogP of 6.51, 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]-2,2,3,3,3-pentafluoropropyl]amino]-2-hydroxyphenyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 87164114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).