methyl (4S,5S,6R)-4-(4-chlorophenyl)-6-hydroxy-6-methyl-3-oxo-2,4,5,7-tetrahydro-1H-indazole-5-carboxylate

C16H17ClN2O4 — CID 11895694

IUPACmethyl (4S,5S,6R)-4-(4-chlorophenyl)-6-hydroxy-6-methyl-3-oxo-2,4,5,7-tetrahydro-1H-indazole-5-carboxylate
SMILESCOC(=O)[C@H]1[C@@H](c2ccc(Cl)cc2)c2c([nH][nH]c2=O)C[C@@]1(C)O
InChIInChI=1S/C16H17ClN2O4/c1-16(22)7-10-12(14(20)19-18-10)11(13(16)15(21)23-2)8-3-5-9(17)6-4-8/h3-6,11,13,22H,7H2,1-2H3,(H2,18,19,20)/t11-,13+,16+/m0/s1
InChIKeyATCJCEAMUVLFLX-NORZTCDRSA-N
MW336.78 g/mol
LogP1.58
Rot. Bonds2

About methyl (4S,5S,6R)-4-(4-chlorophenyl)-6-hydroxy-6-methyl-3-oxo-2,4,5,7-tetrahydro-1H-indazole-5-carboxylate

methyl (4S,5S,6R)-4-(4-chlorophenyl)-6-hydroxy-6-methyl-3-oxo-2,4,5,7-tetrahydro-1H-indazole-5-carboxylate (PubChem CID 11895694) has the molecular formula C16H17ClN2O4 and a molecular weight of 336.78 g/mol. Its IUPAC name is methyl (4S,5S,6R)-4-(4-chlorophenyl)-6-hydroxy-6-methyl-3-oxo-2,4,5,7-tetrahydro-1H-indazole-5-carboxylate.

Molecular Properties

Compound Namemethyl (4S,5S,6R)-4-(4-chlorophenyl)-6-hydroxy-6-methyl-3-oxo-2,4,5,7-tetrahydro-1H-indazole-5-carboxylate
PubChem CID11895694
Molecular FormulaC16H17ClN2O4
Molecular Weight336.78 g/mol
Exact Mass336.09
IUPAC Namemethyl (4S,5S,6R)-4-(4-chlorophenyl)-6-hydroxy-6-methyl-3-oxo-2,4,5,7-tetrahydro-1H-indazole-5-carboxylate
SMILESCOC(=O)[C@H]1[C@@H](c2ccc(Cl)cc2)c2c([nH][nH]c2=O)C[C@@]1(C)O
InChIInChI=1S/C16H17ClN2O4/c1-16(22)7-10-12(14(20)19-18-10)11(13(16)15(21)23-2)8-3-5-9(17)6-4-8/h3-6,11,13,22H,7H2,1-2H3,(H2,18,19,20)/t11-,13+,16+/m0/s1
InChIKeyATCJCEAMUVLFLX-NORZTCDRSA-N
XLogP1.58
TPSA95.18 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.78
LogP ≤ 51.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (4S,5S,6R)-4-(4-chlorophenyl)-6-hydroxy-6-methyl-3-oxo-2,4,5,7-tetrahydro-1H-indazole-5-carboxylate?
The IUPAC name of methyl (4S,5S,6R)-4-(4-chlorophenyl)-6-hydroxy-6-methyl-3-oxo-2,4,5,7-tetrahydro-1H-indazole-5-carboxylate (CID 11895694) is methyl (4S,5S,6R)-4-(4-chlorophenyl)-6-hydroxy-6-methyl-3-oxo-2,4,5,7-tetrahydro-1H-indazole-5-carboxylate.
What is the SMILES notation for methyl (4S,5S,6R)-4-(4-chlorophenyl)-6-hydroxy-6-methyl-3-oxo-2,4,5,7-tetrahydro-1H-indazole-5-carboxylate?
The canonical SMILES for methyl (4S,5S,6R)-4-(4-chlorophenyl)-6-hydroxy-6-methyl-3-oxo-2,4,5,7-tetrahydro-1H-indazole-5-carboxylate is COC(=O)[C@H]1[C@@H](c2ccc(Cl)cc2)c2c([nH][nH]c2=O)C[C@@]1(C)O.
What is the InChIKey of methyl (4S,5S,6R)-4-(4-chlorophenyl)-6-hydroxy-6-methyl-3-oxo-2,4,5,7-tetrahydro-1H-indazole-5-carboxylate?
The InChIKey is ATCJCEAMUVLFLX-NORZTCDRSA-N. The full InChI is InChI=1S/C16H17ClN2O4/c1-16(22)7-10-12(14(20)19-18-10)11(13(16)15(21)23-2)8-3-5-9(17)6-4-8/h3-6,11,13,22H,7H2,1-2H3,(H2,18,19,20)/t11-,13+,16+/m0/s1.
What are the key properties of methyl (4S,5S,6R)-4-(4-chlorophenyl)-6-hydroxy-6-methyl-3-oxo-2,4,5,7-tetrahydro-1H-indazole-5-carboxylate?
methyl (4S,5S,6R)-4-(4-chlorophenyl)-6-hydroxy-6-methyl-3-oxo-2,4,5,7-tetrahydro-1H-indazole-5-carboxylate has a molecular weight of 336.78 g/mol, XLogP of 1.58, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4S,5S,6R)-4-(4-chlorophenyl)-6-hydroxy-6-methyl-3-oxo-2,4,5,7-tetrahydro-1H-indazole-5-carboxylate is sourced from PubChem (CID 11895694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).