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

C19H24N2O5 — CID 97182614

IUPACpropan-2-yl (4R,5S,6R)-6-hydroxy-4-(4-methoxyphenyl)-6-methyl-3-oxo-2,4,5,7-tetrahydro-1H-indazole-5-carboxylate
SMILESCOc1ccc([C@@H]2c3c([nH][nH]c3=O)C[C@@](C)(O)[C@H]2C(=O)OC(C)C)cc1
InChIInChI=1S/C19H24N2O5/c1-10(2)26-18(23)16-14(11-5-7-12(25-4)8-6-11)15-13(9-19(16,3)24)20-21-17(15)22/h5-8,10,14,16,24H,9H2,1-4H3,(H2,20,21,22)/t14-,16-,19-/m1/s1
InChIKeyHVZJRELUYWVPSK-IDHHARJASA-N
MW360.41 g/mol
LogP1.72
Rot. Bonds4

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

propan-2-yl (4R,5S,6R)-6-hydroxy-4-(4-methoxyphenyl)-6-methyl-3-oxo-2,4,5,7-tetrahydro-1H-indazole-5-carboxylate (PubChem CID 97182614) has the molecular formula C19H24N2O5 and a molecular weight of 360.41 g/mol. Its IUPAC name is propan-2-yl (4R,5S,6R)-6-hydroxy-4-(4-methoxyphenyl)-6-methyl-3-oxo-2,4,5,7-tetrahydro-1H-indazole-5-carboxylate.

Molecular Properties

Compound Namepropan-2-yl (4R,5S,6R)-6-hydroxy-4-(4-methoxyphenyl)-6-methyl-3-oxo-2,4,5,7-tetrahydro-1H-indazole-5-carboxylate
PubChem CID97182614
Molecular FormulaC19H24N2O5
Molecular Weight360.41 g/mol
Exact Mass360.17
IUPAC Namepropan-2-yl (4R,5S,6R)-6-hydroxy-4-(4-methoxyphenyl)-6-methyl-3-oxo-2,4,5,7-tetrahydro-1H-indazole-5-carboxylate
SMILESCOc1ccc([C@@H]2c3c([nH][nH]c3=O)C[C@@](C)(O)[C@H]2C(=O)OC(C)C)cc1
InChIInChI=1S/C19H24N2O5/c1-10(2)26-18(23)16-14(11-5-7-12(25-4)8-6-11)15-13(9-19(16,3)24)20-21-17(15)22/h5-8,10,14,16,24H,9H2,1-4H3,(H2,20,21,22)/t14-,16-,19-/m1/s1
InChIKeyHVZJRELUYWVPSK-IDHHARJASA-N
XLogP1.72
TPSA104.41 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.41
LogP ≤ 51.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl (4R,5S,6R)-6-hydroxy-4-(4-methoxyphenyl)-6-methyl-3-oxo-2,4,5,7-tetrahydro-1H-indazole-5-carboxylate?
The IUPAC name of 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) is propan-2-yl (4R,5S,6R)-6-hydroxy-4-(4-methoxyphenyl)-6-methyl-3-oxo-2,4,5,7-tetrahydro-1H-indazole-5-carboxylate.
What is the SMILES notation for propan-2-yl (4R,5S,6R)-6-hydroxy-4-(4-methoxyphenyl)-6-methyl-3-oxo-2,4,5,7-tetrahydro-1H-indazole-5-carboxylate?
The canonical SMILES for propan-2-yl (4R,5S,6R)-6-hydroxy-4-(4-methoxyphenyl)-6-methyl-3-oxo-2,4,5,7-tetrahydro-1H-indazole-5-carboxylate is COc1ccc([C@@H]2c3c([nH][nH]c3=O)C[C@@](C)(O)[C@H]2C(=O)OC(C)C)cc1.
What is the InChIKey of propan-2-yl (4R,5S,6R)-6-hydroxy-4-(4-methoxyphenyl)-6-methyl-3-oxo-2,4,5,7-tetrahydro-1H-indazole-5-carboxylate?
The InChIKey is HVZJRELUYWVPSK-IDHHARJASA-N. The full InChI is InChI=1S/C19H24N2O5/c1-10(2)26-18(23)16-14(11-5-7-12(25-4)8-6-11)15-13(9-19(16,3)24)20-21-17(15)22/h5-8,10,14,16,24H,9H2,1-4H3,(H2,20,21,22)/t14-,16-,19-/m1/s1.
What are the key properties of propan-2-yl (4R,5S,6R)-6-hydroxy-4-(4-methoxyphenyl)-6-methyl-3-oxo-2,4,5,7-tetrahydro-1H-indazole-5-carboxylate?
propan-2-yl (4R,5S,6R)-6-hydroxy-4-(4-methoxyphenyl)-6-methyl-3-oxo-2,4,5,7-tetrahydro-1H-indazole-5-carboxylate has a molecular weight of 360.41 g/mol, XLogP of 1.72, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (4R,5S,6R)-6-hydroxy-4-(4-methoxyphenyl)-6-methyl-3-oxo-2,4,5,7-tetrahydro-1H-indazole-5-carboxylate is sourced from PubChem (CID 97182614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).