methyl 4-[(4R,5R,6S)-5-[(2,4-dimethylphenyl)carbamoyl]-6-hydroxy-6-methyl-3-oxo-2,4,5,7-tetrahydro-1H-indazol-4-yl]benzoate

C25H27N3O5 — CID 26434235

IUPACmethyl 4-[(4R,5R,6S)-5-[(2,4-dimethylphenyl)carbamoyl]-6-hydroxy-6-methyl-3-oxo-2,4,5,7-tetrahydro-1H-indazol-4-yl]benzoate
SMILESCOC(=O)c1ccc([C@@H]2c3c([nH][nH]c3=O)C[C@](C)(O)[C@@H]2C(=O)Nc2ccc(C)cc2C)cc1
InChIInChI=1S/C25H27N3O5/c1-13-5-10-17(14(2)11-13)26-23(30)21-19(15-6-8-16(9-7-15)24(31)33-4)20-18(12-25(21,3)32)27-28-22(20)29/h5-11,19,21,32H,12H2,1-4H3,(H,26,30)(H2,27,28,29)/t19-,21+,25+/m1/s1
InChIKeyXQIIIPVRIJRDRO-QVNIBDNGSA-N
MW449.51 g/mol
LogP2.80
Rot. Bonds4

About methyl 4-[(4R,5R,6S)-5-[(2,4-dimethylphenyl)carbamoyl]-6-hydroxy-6-methyl-3-oxo-2,4,5,7-tetrahydro-1H-indazol-4-yl]benzoate

methyl 4-[(4R,5R,6S)-5-[(2,4-dimethylphenyl)carbamoyl]-6-hydroxy-6-methyl-3-oxo-2,4,5,7-tetrahydro-1H-indazol-4-yl]benzoate (PubChem CID 26434235) has the molecular formula C25H27N3O5 and a molecular weight of 449.51 g/mol. Its IUPAC name is methyl 4-[(4R,5R,6S)-5-[(2,4-dimethylphenyl)carbamoyl]-6-hydroxy-6-methyl-3-oxo-2,4,5,7-tetrahydro-1H-indazol-4-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(4R,5R,6S)-5-[(2,4-dimethylphenyl)carbamoyl]-6-hydroxy-6-methyl-3-oxo-2,4,5,7-tetrahydro-1H-indazol-4-yl]benzoate
PubChem CID26434235
Molecular FormulaC25H27N3O5
Molecular Weight449.51 g/mol
Exact Mass449.20
IUPAC Namemethyl 4-[(4R,5R,6S)-5-[(2,4-dimethylphenyl)carbamoyl]-6-hydroxy-6-methyl-3-oxo-2,4,5,7-tetrahydro-1H-indazol-4-yl]benzoate
SMILESCOC(=O)c1ccc([C@@H]2c3c([nH][nH]c3=O)C[C@](C)(O)[C@@H]2C(=O)Nc2ccc(C)cc2C)cc1
InChIInChI=1S/C25H27N3O5/c1-13-5-10-17(14(2)11-13)26-23(30)21-19(15-6-8-16(9-7-15)24(31)33-4)20-18(12-25(21,3)32)27-28-22(20)29/h5-11,19,21,32H,12H2,1-4H3,(H,26,30)(H2,27,28,29)/t19-,21+,25+/m1/s1
InChIKeyXQIIIPVRIJRDRO-QVNIBDNGSA-N
XLogP2.80
TPSA124.28 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.51
LogP ≤ 52.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze methyl 4-[(4R,5R,6S)-5-[(2,4-dimethylphenyl)carbamoyl]-6-hydroxy-6-methyl-3-oxo-2,4,5,7-tetrahydro-1H-indazol-4-yl]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(4R,5R,6S)-5-[(2,4-dimethylphenyl)carbamoyl]-6-hydroxy-6-methyl-3-oxo-2,4,5,7-tetrahydro-1H-indazol-4-yl]benzoate?
The IUPAC name of methyl 4-[(4R,5R,6S)-5-[(2,4-dimethylphenyl)carbamoyl]-6-hydroxy-6-methyl-3-oxo-2,4,5,7-tetrahydro-1H-indazol-4-yl]benzoate (CID 26434235) is methyl 4-[(4R,5R,6S)-5-[(2,4-dimethylphenyl)carbamoyl]-6-hydroxy-6-methyl-3-oxo-2,4,5,7-tetrahydro-1H-indazol-4-yl]benzoate.
What is the SMILES notation for methyl 4-[(4R,5R,6S)-5-[(2,4-dimethylphenyl)carbamoyl]-6-hydroxy-6-methyl-3-oxo-2,4,5,7-tetrahydro-1H-indazol-4-yl]benzoate?
The canonical SMILES for methyl 4-[(4R,5R,6S)-5-[(2,4-dimethylphenyl)carbamoyl]-6-hydroxy-6-methyl-3-oxo-2,4,5,7-tetrahydro-1H-indazol-4-yl]benzoate is COC(=O)c1ccc([C@@H]2c3c([nH][nH]c3=O)C[C@](C)(O)[C@@H]2C(=O)Nc2ccc(C)cc2C)cc1.
What is the InChIKey of methyl 4-[(4R,5R,6S)-5-[(2,4-dimethylphenyl)carbamoyl]-6-hydroxy-6-methyl-3-oxo-2,4,5,7-tetrahydro-1H-indazol-4-yl]benzoate?
The InChIKey is XQIIIPVRIJRDRO-QVNIBDNGSA-N. The full InChI is InChI=1S/C25H27N3O5/c1-13-5-10-17(14(2)11-13)26-23(30)21-19(15-6-8-16(9-7-15)24(31)33-4)20-18(12-25(21,3)32)27-28-22(20)29/h5-11,19,21,32H,12H2,1-4H3,(H,26,30)(H2,27,28,29)/t19-,21+,25+/m1/s1.
What are the key properties of methyl 4-[(4R,5R,6S)-5-[(2,4-dimethylphenyl)carbamoyl]-6-hydroxy-6-methyl-3-oxo-2,4,5,7-tetrahydro-1H-indazol-4-yl]benzoate?
methyl 4-[(4R,5R,6S)-5-[(2,4-dimethylphenyl)carbamoyl]-6-hydroxy-6-methyl-3-oxo-2,4,5,7-tetrahydro-1H-indazol-4-yl]benzoate has a molecular weight of 449.51 g/mol, XLogP of 2.80, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(4R,5R,6S)-5-[(2,4-dimethylphenyl)carbamoyl]-6-hydroxy-6-methyl-3-oxo-2,4,5,7-tetrahydro-1H-indazol-4-yl]benzoate is sourced from PubChem (CID 26434235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).