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

C18H19FN2O4 — CID 124720343

IUPACprop-2-enyl (4R,5R,6S)-4-(4-fluorophenyl)-6-hydroxy-6-methyl-3-oxo-2,4,5,7-tetrahydro-1H-indazole-5-carboxylate
SMILESC=CCOC(=O)[C@@H]1[C@H](c2ccc(F)cc2)c2c([nH][nH]c2=O)C[C@]1(C)O
InChIInChI=1S/C18H19FN2O4/c1-3-8-25-17(23)15-13(10-4-6-11(19)7-5-10)14-12(9-18(15,2)24)20-21-16(14)22/h3-7,13,15,24H,1,8-9H2,2H3,(H2,20,21,22)/t13-,15+,18+/m1/s1
InChIKeyKKHJGBIRUSYQPY-XUWXXGDYSA-N
MW346.36 g/mol
LogP1.63
Rot. Bonds4

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

prop-2-enyl (4R,5R,6S)-4-(4-fluorophenyl)-6-hydroxy-6-methyl-3-oxo-2,4,5,7-tetrahydro-1H-indazole-5-carboxylate (PubChem CID 124720343) has the molecular formula C18H19FN2O4 and a molecular weight of 346.36 g/mol. Its IUPAC name is prop-2-enyl (4R,5R,6S)-4-(4-fluorophenyl)-6-hydroxy-6-methyl-3-oxo-2,4,5,7-tetrahydro-1H-indazole-5-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl (4R,5R,6S)-4-(4-fluorophenyl)-6-hydroxy-6-methyl-3-oxo-2,4,5,7-tetrahydro-1H-indazole-5-carboxylate
PubChem CID124720343
Molecular FormulaC18H19FN2O4
Molecular Weight346.36 g/mol
Exact Mass346.13
IUPAC Nameprop-2-enyl (4R,5R,6S)-4-(4-fluorophenyl)-6-hydroxy-6-methyl-3-oxo-2,4,5,7-tetrahydro-1H-indazole-5-carboxylate
SMILESC=CCOC(=O)[C@@H]1[C@H](c2ccc(F)cc2)c2c([nH][nH]c2=O)C[C@]1(C)O
InChIInChI=1S/C18H19FN2O4/c1-3-8-25-17(23)15-13(10-4-6-11(19)7-5-10)14-12(9-18(15,2)24)20-21-16(14)22/h3-7,13,15,24H,1,8-9H2,2H3,(H2,20,21,22)/t13-,15+,18+/m1/s1
InChIKeyKKHJGBIRUSYQPY-XUWXXGDYSA-N
XLogP1.63
TPSA95.18 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.36
LogP ≤ 51.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (4R,5R,6S)-4-(4-fluorophenyl)-6-hydroxy-6-methyl-3-oxo-2,4,5,7-tetrahydro-1H-indazole-5-carboxylate?
The IUPAC name of 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) is prop-2-enyl (4R,5R,6S)-4-(4-fluorophenyl)-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,6S)-4-(4-fluorophenyl)-6-hydroxy-6-methyl-3-oxo-2,4,5,7-tetrahydro-1H-indazole-5-carboxylate?
The canonical SMILES for prop-2-enyl (4R,5R,6S)-4-(4-fluorophenyl)-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(F)cc2)c2c([nH][nH]c2=O)C[C@]1(C)O.
What is the InChIKey of prop-2-enyl (4R,5R,6S)-4-(4-fluorophenyl)-6-hydroxy-6-methyl-3-oxo-2,4,5,7-tetrahydro-1H-indazole-5-carboxylate?
The InChIKey is KKHJGBIRUSYQPY-XUWXXGDYSA-N. The full InChI is InChI=1S/C18H19FN2O4/c1-3-8-25-17(23)15-13(10-4-6-11(19)7-5-10)14-12(9-18(15,2)24)20-21-16(14)22/h3-7,13,15,24H,1,8-9H2,2H3,(H2,20,21,22)/t13-,15+,18+/m1/s1.
What are the key properties of prop-2-enyl (4R,5R,6S)-4-(4-fluorophenyl)-6-hydroxy-6-methyl-3-oxo-2,4,5,7-tetrahydro-1H-indazole-5-carboxylate?
prop-2-enyl (4R,5R,6S)-4-(4-fluorophenyl)-6-hydroxy-6-methyl-3-oxo-2,4,5,7-tetrahydro-1H-indazole-5-carboxylate has a molecular weight of 346.36 g/mol, XLogP of 1.63, 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,6S)-4-(4-fluorophenyl)-6-hydroxy-6-methyl-3-oxo-2,4,5,7-tetrahydro-1H-indazole-5-carboxylate is sourced from PubChem (CID 124720343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).