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

C18H21FN2O4 — CID 97182598

IUPACpropan-2-yl (4R,5S,6R)-4-(4-fluorophenyl)-6-hydroxy-6-methyl-3-oxo-2,4,5,7-tetrahydro-1H-indazole-5-carboxylate
SMILESCC(C)OC(=O)[C@H]1[C@H](c2ccc(F)cc2)c2c([nH][nH]c2=O)C[C@@]1(C)O
InChIInChI=1S/C18H21FN2O4/c1-9(2)25-17(23)15-13(10-4-6-11(19)7-5-10)14-12(8-18(15,3)24)20-21-16(14)22/h4-7,9,13,15,24H,8H2,1-3H3,(H2,20,21,22)/t13-,15-,18-/m1/s1
InChIKeyHSCYOJPAYHEMHB-DDUZABMNSA-N
MW348.37 g/mol
LogP1.85
Rot. Bonds3

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

propan-2-yl (4R,5S,6R)-4-(4-fluorophenyl)-6-hydroxy-6-methyl-3-oxo-2,4,5,7-tetrahydro-1H-indazole-5-carboxylate (PubChem CID 97182598) has the molecular formula C18H21FN2O4 and a molecular weight of 348.37 g/mol. Its IUPAC name is propan-2-yl (4R,5S,6R)-4-(4-fluorophenyl)-6-hydroxy-6-methyl-3-oxo-2,4,5,7-tetrahydro-1H-indazole-5-carboxylate.

Molecular Properties

Compound Namepropan-2-yl (4R,5S,6R)-4-(4-fluorophenyl)-6-hydroxy-6-methyl-3-oxo-2,4,5,7-tetrahydro-1H-indazole-5-carboxylate
PubChem CID97182598
Molecular FormulaC18H21FN2O4
Molecular Weight348.37 g/mol
Exact Mass348.15
IUPAC Namepropan-2-yl (4R,5S,6R)-4-(4-fluorophenyl)-6-hydroxy-6-methyl-3-oxo-2,4,5,7-tetrahydro-1H-indazole-5-carboxylate
SMILESCC(C)OC(=O)[C@H]1[C@H](c2ccc(F)cc2)c2c([nH][nH]c2=O)C[C@@]1(C)O
InChIInChI=1S/C18H21FN2O4/c1-9(2)25-17(23)15-13(10-4-6-11(19)7-5-10)14-12(8-18(15,3)24)20-21-16(14)22/h4-7,9,13,15,24H,8H2,1-3H3,(H2,20,21,22)/t13-,15-,18-/m1/s1
InChIKeyHSCYOJPAYHEMHB-DDUZABMNSA-N
XLogP1.85
TPSA95.18 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.37
LogP ≤ 51.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl (4R,5S,6R)-4-(4-fluorophenyl)-6-hydroxy-6-methyl-3-oxo-2,4,5,7-tetrahydro-1H-indazole-5-carboxylate?
The IUPAC name of 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) is propan-2-yl (4R,5S,6R)-4-(4-fluorophenyl)-6-hydroxy-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)-4-(4-fluorophenyl)-6-hydroxy-6-methyl-3-oxo-2,4,5,7-tetrahydro-1H-indazole-5-carboxylate?
The canonical SMILES for propan-2-yl (4R,5S,6R)-4-(4-fluorophenyl)-6-hydroxy-6-methyl-3-oxo-2,4,5,7-tetrahydro-1H-indazole-5-carboxylate is CC(C)OC(=O)[C@H]1[C@H](c2ccc(F)cc2)c2c([nH][nH]c2=O)C[C@@]1(C)O.
What is the InChIKey of propan-2-yl (4R,5S,6R)-4-(4-fluorophenyl)-6-hydroxy-6-methyl-3-oxo-2,4,5,7-tetrahydro-1H-indazole-5-carboxylate?
The InChIKey is HSCYOJPAYHEMHB-DDUZABMNSA-N. The full InChI is InChI=1S/C18H21FN2O4/c1-9(2)25-17(23)15-13(10-4-6-11(19)7-5-10)14-12(8-18(15,3)24)20-21-16(14)22/h4-7,9,13,15,24H,8H2,1-3H3,(H2,20,21,22)/t13-,15-,18-/m1/s1.
What are the key properties of propan-2-yl (4R,5S,6R)-4-(4-fluorophenyl)-6-hydroxy-6-methyl-3-oxo-2,4,5,7-tetrahydro-1H-indazole-5-carboxylate?
propan-2-yl (4R,5S,6R)-4-(4-fluorophenyl)-6-hydroxy-6-methyl-3-oxo-2,4,5,7-tetrahydro-1H-indazole-5-carboxylate has a molecular weight of 348.37 g/mol, XLogP of 1.85, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (4R,5S,6R)-4-(4-fluorophenyl)-6-hydroxy-6-methyl-3-oxo-2,4,5,7-tetrahydro-1H-indazole-5-carboxylate is sourced from PubChem (CID 97182598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).