prop-2-enyl (4R,5R,6R)-4-(4-tert-butylphenyl)-6-hydroxy-6-methyl-3-oxo-2,4,5,7-tetrahydro-1H-indazole-5-carboxylate

C22H28N2O4 — CID 98427797

IUPACprop-2-enyl (4R,5R,6R)-4-(4-tert-butylphenyl)-6-hydroxy-6-methyl-3-oxo-2,4,5,7-tetrahydro-1H-indazole-5-carboxylate
SMILESC=CCOC(=O)[C@@H]1[C@H](c2ccc(C(C)(C)C)cc2)c2c([nH][nH]c2=O)C[C@@]1(C)O
InChIInChI=1S/C22H28N2O4/c1-6-11-28-20(26)18-16(13-7-9-14(10-8-13)21(2,3)4)17-15(12-22(18,5)27)23-24-19(17)25/h6-10,16,18,27H,1,11-12H2,2-5H3,(H2,23,24,25)/t16-,18+,22-/m1/s1
InChIKeyRXEFEKFVTCJSBE-TVTNDZMWSA-N
MW384.48 g/mol
LogP2.78
Rot. Bonds4

About prop-2-enyl (4R,5R,6R)-4-(4-tert-butylphenyl)-6-hydroxy-6-methyl-3-oxo-2,4,5,7-tetrahydro-1H-indazole-5-carboxylate

prop-2-enyl (4R,5R,6R)-4-(4-tert-butylphenyl)-6-hydroxy-6-methyl-3-oxo-2,4,5,7-tetrahydro-1H-indazole-5-carboxylate (PubChem CID 98427797) has the molecular formula C22H28N2O4 and a molecular weight of 384.48 g/mol. Its IUPAC name is prop-2-enyl (4R,5R,6R)-4-(4-tert-butylphenyl)-6-hydroxy-6-methyl-3-oxo-2,4,5,7-tetrahydro-1H-indazole-5-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl (4R,5R,6R)-4-(4-tert-butylphenyl)-6-hydroxy-6-methyl-3-oxo-2,4,5,7-tetrahydro-1H-indazole-5-carboxylate
PubChem CID98427797
Molecular FormulaC22H28N2O4
Molecular Weight384.48 g/mol
Exact Mass384.20
IUPAC Nameprop-2-enyl (4R,5R,6R)-4-(4-tert-butylphenyl)-6-hydroxy-6-methyl-3-oxo-2,4,5,7-tetrahydro-1H-indazole-5-carboxylate
SMILESC=CCOC(=O)[C@@H]1[C@H](c2ccc(C(C)(C)C)cc2)c2c([nH][nH]c2=O)C[C@@]1(C)O
InChIInChI=1S/C22H28N2O4/c1-6-11-28-20(26)18-16(13-7-9-14(10-8-13)21(2,3)4)17-15(12-22(18,5)27)23-24-19(17)25/h6-10,16,18,27H,1,11-12H2,2-5H3,(H2,23,24,25)/t16-,18+,22-/m1/s1
InChIKeyRXEFEKFVTCJSBE-TVTNDZMWSA-N
XLogP2.78
TPSA95.18 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 52.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

prop-2-enyl (4R,5R,6S)-4-(4-fluorophenyl)-6-hydroxy-6-methyl-3-oxo-2,4,5,7-tetrahydro-1H-indazole-5-carboxylate
CID 124720343
benzyl (4R,5R,6S)-4-(4-tert-butylphenyl)-6-hydroxy-6-methyl-3-oxo-2,4,5,7-tetrahydro-1H-indazole-5-carboxylate
CID 92670000
ethyl (4R,5R,6S)-4-[4-(dimethylamino)phenyl]-6-hydroxy-6-methyl-3-oxo-2,4,5,7-tetrahydro-1H-indazole-5-carboxylate
CID 124826611
benzyl (4S,5R,6S)-6-hydroxy-6-methyl-3-oxo-4-phenyl-2,4,5,7-tetrahydro-1H-indazole-5-carboxylate
CID 98467685
methyl (4R,5S,6R)-6-hydroxy-6-methyl-4-(4-methylphenyl)-3-oxo-2,4,5,7-tetrahydro-1H-indazole-5-carboxylate
CID 1261085
propan-2-yl (4R,5S,6R)-4-(4-fluorophenyl)-6-hydroxy-6-methyl-3-oxo-2,4,5,7-tetrahydro-1H-indazole-5-carboxylate
CID 97182598
propan-2-yl (4S,5R,6R)-4-(4-ethylphenyl)-6-hydroxy-6-methyl-3-oxo-2,4,5,7-tetrahydro-1H-indazole-5-carboxylate
CID 97182574
methyl (4S,5S,6R)-4-(4-chlorophenyl)-6-hydroxy-6-methyl-3-oxo-2,4,5,7-tetrahydro-1H-indazole-5-carboxylate
CID 11895694
methyl (4S,5S,6S)-4-(4-ethoxyphenyl)-6-hydroxy-6-methyl-3-oxo-2,4,5,7-tetrahydro-1H-indazole-5-carboxylate
CID 7307501
propan-2-yl (4R,5R,6S)-6-hydroxy-4-(4-methoxyphenyl)-6-methyl-3-oxo-2,4,5,7-tetrahydro-1H-indazole-5-carboxylate
CID 98829836
propan-2-yl (4R,5S,6R)-6-hydroxy-4-(4-methoxyphenyl)-6-methyl-3-oxo-2,4,5,7-tetrahydro-1H-indazole-5-carboxylate
CID 97182614
ethyl (4R,5S,6R)-4-(3,4-dimethoxyphenyl)-6-hydroxy-6-methyl-3-oxo-2,4,5,7-tetrahydro-1H-indazole-5-carboxylate
CID 7420374

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (4R,5R,6R)-4-(4-tert-butylphenyl)-6-hydroxy-6-methyl-3-oxo-2,4,5,7-tetrahydro-1H-indazole-5-carboxylate?
The IUPAC name of prop-2-enyl (4R,5R,6R)-4-(4-tert-butylphenyl)-6-hydroxy-6-methyl-3-oxo-2,4,5,7-tetrahydro-1H-indazole-5-carboxylate (CID 98427797) is prop-2-enyl (4R,5R,6R)-4-(4-tert-butylphenyl)-6-hydroxy-6-methyl-3-oxo-2,4,5,7-tetrahydro-1H-indazole-5-carboxylate.
What is the SMILES notation for prop-2-enyl (4R,5R,6R)-4-(4-tert-butylphenyl)-6-hydroxy-6-methyl-3-oxo-2,4,5,7-tetrahydro-1H-indazole-5-carboxylate?
The canonical SMILES for prop-2-enyl (4R,5R,6R)-4-(4-tert-butylphenyl)-6-hydroxy-6-methyl-3-oxo-2,4,5,7-tetrahydro-1H-indazole-5-carboxylate is C=CCOC(=O)[C@@H]1[C@H](c2ccc(C(C)(C)C)cc2)c2c([nH][nH]c2=O)C[C@@]1(C)O.
What is the InChIKey of prop-2-enyl (4R,5R,6R)-4-(4-tert-butylphenyl)-6-hydroxy-6-methyl-3-oxo-2,4,5,7-tetrahydro-1H-indazole-5-carboxylate?
The InChIKey is RXEFEKFVTCJSBE-TVTNDZMWSA-N. The full InChI is InChI=1S/C22H28N2O4/c1-6-11-28-20(26)18-16(13-7-9-14(10-8-13)21(2,3)4)17-15(12-22(18,5)27)23-24-19(17)25/h6-10,16,18,27H,1,11-12H2,2-5H3,(H2,23,24,25)/t16-,18+,22-/m1/s1.
What are the key properties of prop-2-enyl (4R,5R,6R)-4-(4-tert-butylphenyl)-6-hydroxy-6-methyl-3-oxo-2,4,5,7-tetrahydro-1H-indazole-5-carboxylate?
prop-2-enyl (4R,5R,6R)-4-(4-tert-butylphenyl)-6-hydroxy-6-methyl-3-oxo-2,4,5,7-tetrahydro-1H-indazole-5-carboxylate has a molecular weight of 384.48 g/mol, XLogP of 2.78, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl (4R,5R,6R)-4-(4-tert-butylphenyl)-6-hydroxy-6-methyl-3-oxo-2,4,5,7-tetrahydro-1H-indazole-5-carboxylate is sourced from PubChem (CID 98427797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).