(4S,5R,6R)-6-hydroxy-4-(4-hydroxyphenyl)-6-methyl-N-(2-methylphenyl)-3-oxo-2,4,5,7-tetrahydro-1H-indazole-5-carboxamide

C22H23N3O4 — CID 26433355

IUPAC(4S,5R,6R)-6-hydroxy-4-(4-hydroxyphenyl)-6-methyl-N-(2-methylphenyl)-3-oxo-2,4,5,7-tetrahydro-1H-indazole-5-carboxamide
SMILESCc1ccccc1NC(=O)[C@@H]1[C@@H](c2ccc(O)cc2)c2c([nH][nH]c2=O)C[C@@]1(C)O
InChIInChI=1S/C22H23N3O4/c1-12-5-3-4-6-15(12)23-21(28)19-17(13-7-9-14(26)10-8-13)18-16(11-22(19,2)29)24-25-20(18)27/h3-10,17,19,26,29H,11H2,1-2H3,(H,23,28)(H2,24,25,27)/t17-,19-,22+/m0/s1
InChIKeyHTMIVWKRALTAAE-LQBOVUBWSA-N
MW393.44 g/mol
LogP2.41
Rot. Bonds3

About (4S,5R,6R)-6-hydroxy-4-(4-hydroxyphenyl)-6-methyl-N-(2-methylphenyl)-3-oxo-2,4,5,7-tetrahydro-1H-indazole-5-carboxamide

(4S,5R,6R)-6-hydroxy-4-(4-hydroxyphenyl)-6-methyl-N-(2-methylphenyl)-3-oxo-2,4,5,7-tetrahydro-1H-indazole-5-carboxamide (PubChem CID 26433355) has the molecular formula C22H23N3O4 and a molecular weight of 393.44 g/mol. Its IUPAC name is (4S,5R,6R)-6-hydroxy-4-(4-hydroxyphenyl)-6-methyl-N-(2-methylphenyl)-3-oxo-2,4,5,7-tetrahydro-1H-indazole-5-carboxamide.

Molecular Properties

Compound Name(4S,5R,6R)-6-hydroxy-4-(4-hydroxyphenyl)-6-methyl-N-(2-methylphenyl)-3-oxo-2,4,5,7-tetrahydro-1H-indazole-5-carboxamide
PubChem CID26433355
Molecular FormulaC22H23N3O4
Molecular Weight393.44 g/mol
Exact Mass393.17
IUPAC Name(4S,5R,6R)-6-hydroxy-4-(4-hydroxyphenyl)-6-methyl-N-(2-methylphenyl)-3-oxo-2,4,5,7-tetrahydro-1H-indazole-5-carboxamide
SMILESCc1ccccc1NC(=O)[C@@H]1[C@@H](c2ccc(O)cc2)c2c([nH][nH]c2=O)C[C@@]1(C)O
InChIInChI=1S/C22H23N3O4/c1-12-5-3-4-6-15(12)23-21(28)19-17(13-7-9-14(26)10-8-13)18-16(11-22(19,2)29)24-25-20(18)27/h3-10,17,19,26,29H,11H2,1-2H3,(H,23,28)(H2,24,25,27)/t17-,19-,22+/m0/s1
InChIKeyHTMIVWKRALTAAE-LQBOVUBWSA-N
XLogP2.41
TPSA118.21 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.44
LogP ≤ 52.41
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4S,5R,6R)-6-hydroxy-4-(4-hydroxyphenyl)-6-methyl-N-(2-methylphenyl)-3-oxo-2,4,5,7-tetrahydro-1H-indazole-5-carboxamide?
The IUPAC name of (4S,5R,6R)-6-hydroxy-4-(4-hydroxyphenyl)-6-methyl-N-(2-methylphenyl)-3-oxo-2,4,5,7-tetrahydro-1H-indazole-5-carboxamide (CID 26433355) is (4S,5R,6R)-6-hydroxy-4-(4-hydroxyphenyl)-6-methyl-N-(2-methylphenyl)-3-oxo-2,4,5,7-tetrahydro-1H-indazole-5-carboxamide.
What is the SMILES notation for (4S,5R,6R)-6-hydroxy-4-(4-hydroxyphenyl)-6-methyl-N-(2-methylphenyl)-3-oxo-2,4,5,7-tetrahydro-1H-indazole-5-carboxamide?
The canonical SMILES for (4S,5R,6R)-6-hydroxy-4-(4-hydroxyphenyl)-6-methyl-N-(2-methylphenyl)-3-oxo-2,4,5,7-tetrahydro-1H-indazole-5-carboxamide is Cc1ccccc1NC(=O)[C@@H]1[C@@H](c2ccc(O)cc2)c2c([nH][nH]c2=O)C[C@@]1(C)O.
What is the InChIKey of (4S,5R,6R)-6-hydroxy-4-(4-hydroxyphenyl)-6-methyl-N-(2-methylphenyl)-3-oxo-2,4,5,7-tetrahydro-1H-indazole-5-carboxamide?
The InChIKey is HTMIVWKRALTAAE-LQBOVUBWSA-N. The full InChI is InChI=1S/C22H23N3O4/c1-12-5-3-4-6-15(12)23-21(28)19-17(13-7-9-14(26)10-8-13)18-16(11-22(19,2)29)24-25-20(18)27/h3-10,17,19,26,29H,11H2,1-2H3,(H,23,28)(H2,24,25,27)/t17-,19-,22+/m0/s1.
What are the key properties of (4S,5R,6R)-6-hydroxy-4-(4-hydroxyphenyl)-6-methyl-N-(2-methylphenyl)-3-oxo-2,4,5,7-tetrahydro-1H-indazole-5-carboxamide?
(4S,5R,6R)-6-hydroxy-4-(4-hydroxyphenyl)-6-methyl-N-(2-methylphenyl)-3-oxo-2,4,5,7-tetrahydro-1H-indazole-5-carboxamide has a molecular weight of 393.44 g/mol, XLogP of 2.41, 3 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R,6R)-6-hydroxy-4-(4-hydroxyphenyl)-6-methyl-N-(2-methylphenyl)-3-oxo-2,4,5,7-tetrahydro-1H-indazole-5-carboxamide is sourced from PubChem (CID 26433355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).