ethyl (4R,5R,6S)-4-[4-(dimethylamino)phenyl]-6-hydroxy-6-methyl-3-oxo-2,4,5,7-tetrahydro-1H-indazole-5-carboxylate

C19H25N3O4 — CID 124826611

IUPACethyl (4R,5R,6S)-4-[4-(dimethylamino)phenyl]-6-hydroxy-6-methyl-3-oxo-2,4,5,7-tetrahydro-1H-indazole-5-carboxylate
SMILESCCOC(=O)[C@@H]1[C@H](c2ccc(N(C)C)cc2)c2c([nH][nH]c2=O)C[C@]1(C)O
InChIInChI=1S/C19H25N3O4/c1-5-26-18(24)16-14(11-6-8-12(9-7-11)22(3)4)15-13(10-19(16,2)25)20-21-17(15)23/h6-9,14,16,25H,5,10H2,1-4H3,(H2,20,21,23)/t14-,16+,19+/m1/s1
InChIKeyPSTXTNUXOQBKLG-ALKREAHSSA-N
MW359.43 g/mol
LogP1.39
Rot. Bonds4

About ethyl (4R,5R,6S)-4-[4-(dimethylamino)phenyl]-6-hydroxy-6-methyl-3-oxo-2,4,5,7-tetrahydro-1H-indazole-5-carboxylate

ethyl (4R,5R,6S)-4-[4-(dimethylamino)phenyl]-6-hydroxy-6-methyl-3-oxo-2,4,5,7-tetrahydro-1H-indazole-5-carboxylate (PubChem CID 124826611) has the molecular formula C19H25N3O4 and a molecular weight of 359.43 g/mol. Its IUPAC name is ethyl (4R,5R,6S)-4-[4-(dimethylamino)phenyl]-6-hydroxy-6-methyl-3-oxo-2,4,5,7-tetrahydro-1H-indazole-5-carboxylate.

Molecular Properties

Compound Nameethyl (4R,5R,6S)-4-[4-(dimethylamino)phenyl]-6-hydroxy-6-methyl-3-oxo-2,4,5,7-tetrahydro-1H-indazole-5-carboxylate
PubChem CID124826611
Molecular FormulaC19H25N3O4
Molecular Weight359.43 g/mol
Exact Mass359.18
IUPAC Nameethyl (4R,5R,6S)-4-[4-(dimethylamino)phenyl]-6-hydroxy-6-methyl-3-oxo-2,4,5,7-tetrahydro-1H-indazole-5-carboxylate
SMILESCCOC(=O)[C@@H]1[C@H](c2ccc(N(C)C)cc2)c2c([nH][nH]c2=O)C[C@]1(C)O
InChIInChI=1S/C19H25N3O4/c1-5-26-18(24)16-14(11-6-8-12(9-7-11)22(3)4)15-13(10-19(16,2)25)20-21-17(15)23/h6-9,14,16,25H,5,10H2,1-4H3,(H2,20,21,23)/t14-,16+,19+/m1/s1
InChIKeyPSTXTNUXOQBKLG-ALKREAHSSA-N
XLogP1.39
TPSA98.42 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.43
LogP ≤ 51.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (4R,5R,6S)-4-[4-(dimethylamino)phenyl]-6-hydroxy-6-methyl-3-oxo-2,4,5,7-tetrahydro-1H-indazole-5-carboxylate?
The IUPAC name of 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) is ethyl (4R,5R,6S)-4-[4-(dimethylamino)phenyl]-6-hydroxy-6-methyl-3-oxo-2,4,5,7-tetrahydro-1H-indazole-5-carboxylate.
What is the SMILES notation for ethyl (4R,5R,6S)-4-[4-(dimethylamino)phenyl]-6-hydroxy-6-methyl-3-oxo-2,4,5,7-tetrahydro-1H-indazole-5-carboxylate?
The canonical SMILES for ethyl (4R,5R,6S)-4-[4-(dimethylamino)phenyl]-6-hydroxy-6-methyl-3-oxo-2,4,5,7-tetrahydro-1H-indazole-5-carboxylate is CCOC(=O)[C@@H]1[C@H](c2ccc(N(C)C)cc2)c2c([nH][nH]c2=O)C[C@]1(C)O.
What is the InChIKey of ethyl (4R,5R,6S)-4-[4-(dimethylamino)phenyl]-6-hydroxy-6-methyl-3-oxo-2,4,5,7-tetrahydro-1H-indazole-5-carboxylate?
The InChIKey is PSTXTNUXOQBKLG-ALKREAHSSA-N. The full InChI is InChI=1S/C19H25N3O4/c1-5-26-18(24)16-14(11-6-8-12(9-7-11)22(3)4)15-13(10-19(16,2)25)20-21-17(15)23/h6-9,14,16,25H,5,10H2,1-4H3,(H2,20,21,23)/t14-,16+,19+/m1/s1.
What are the key properties of ethyl (4R,5R,6S)-4-[4-(dimethylamino)phenyl]-6-hydroxy-6-methyl-3-oxo-2,4,5,7-tetrahydro-1H-indazole-5-carboxylate?
ethyl (4R,5R,6S)-4-[4-(dimethylamino)phenyl]-6-hydroxy-6-methyl-3-oxo-2,4,5,7-tetrahydro-1H-indazole-5-carboxylate has a molecular weight of 359.43 g/mol, XLogP of 1.39, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4R,5R,6S)-4-[4-(dimethylamino)phenyl]-6-hydroxy-6-methyl-3-oxo-2,4,5,7-tetrahydro-1H-indazole-5-carboxylate is sourced from PubChem (CID 124826611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).