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

C16H17FN2O4 — CID 5300011

IUPACmethyl 4-(3-fluorophenyl)-6-hydroxy-6-methyl-3-oxo-2,4,5,7-tetrahydro-1H-indazole-5-carboxylate
SMILESCOC(=O)C1C(c2cccc(F)c2)c2c([nH][nH]c2=O)CC1(C)O
InChIInChI=1S/C16H17FN2O4/c1-16(22)7-10-12(14(20)19-18-10)11(13(16)15(21)23-2)8-4-3-5-9(17)6-8/h3-6,11,13,22H,7H2,1-2H3,(H2,18,19,20)
InChIKeyRSGFIMJQUXHBNS-UHFFFAOYSA-N
MW320.32 g/mol
LogP1.07
Rot. Bonds2

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

methyl 4-(3-fluorophenyl)-6-hydroxy-6-methyl-3-oxo-2,4,5,7-tetrahydro-1H-indazole-5-carboxylate (PubChem CID 5300011) has the molecular formula C16H17FN2O4 and a molecular weight of 320.32 g/mol. Its IUPAC name is methyl 4-(3-fluorophenyl)-6-hydroxy-6-methyl-3-oxo-2,4,5,7-tetrahydro-1H-indazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-(3-fluorophenyl)-6-hydroxy-6-methyl-3-oxo-2,4,5,7-tetrahydro-1H-indazole-5-carboxylate
PubChem CID5300011
Molecular FormulaC16H17FN2O4
Molecular Weight320.32 g/mol
Exact Mass320.12
IUPAC Namemethyl 4-(3-fluorophenyl)-6-hydroxy-6-methyl-3-oxo-2,4,5,7-tetrahydro-1H-indazole-5-carboxylate
SMILESCOC(=O)C1C(c2cccc(F)c2)c2c([nH][nH]c2=O)CC1(C)O
InChIInChI=1S/C16H17FN2O4/c1-16(22)7-10-12(14(20)19-18-10)11(13(16)15(21)23-2)8-4-3-5-9(17)6-8/h3-6,11,13,22H,7H2,1-2H3,(H2,18,19,20)
InChIKeyRSGFIMJQUXHBNS-UHFFFAOYSA-N
XLogP1.07
TPSA95.18 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.32
LogP ≤ 51.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze methyl 4-(3-fluorophenyl)-6-hydroxy-6-methyl-3-oxo-2,4,5,7-tetrahydro-1H-indazole-5-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 4-(3-fluorophenyl)-6-hydroxy-6-methyl-3-oxo-2,4,5,7-tetrahydro-1H-indazole-5-carboxylate?
The IUPAC name of methyl 4-(3-fluorophenyl)-6-hydroxy-6-methyl-3-oxo-2,4,5,7-tetrahydro-1H-indazole-5-carboxylate (CID 5300011) is methyl 4-(3-fluorophenyl)-6-hydroxy-6-methyl-3-oxo-2,4,5,7-tetrahydro-1H-indazole-5-carboxylate.
What is the SMILES notation for methyl 4-(3-fluorophenyl)-6-hydroxy-6-methyl-3-oxo-2,4,5,7-tetrahydro-1H-indazole-5-carboxylate?
The canonical SMILES for methyl 4-(3-fluorophenyl)-6-hydroxy-6-methyl-3-oxo-2,4,5,7-tetrahydro-1H-indazole-5-carboxylate is COC(=O)C1C(c2cccc(F)c2)c2c([nH][nH]c2=O)CC1(C)O.
What is the InChIKey of methyl 4-(3-fluorophenyl)-6-hydroxy-6-methyl-3-oxo-2,4,5,7-tetrahydro-1H-indazole-5-carboxylate?
The InChIKey is RSGFIMJQUXHBNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17FN2O4/c1-16(22)7-10-12(14(20)19-18-10)11(13(16)15(21)23-2)8-4-3-5-9(17)6-8/h3-6,11,13,22H,7H2,1-2H3,(H2,18,19,20).
What are the key properties of methyl 4-(3-fluorophenyl)-6-hydroxy-6-methyl-3-oxo-2,4,5,7-tetrahydro-1H-indazole-5-carboxylate?
methyl 4-(3-fluorophenyl)-6-hydroxy-6-methyl-3-oxo-2,4,5,7-tetrahydro-1H-indazole-5-carboxylate has a molecular weight of 320.32 g/mol, XLogP of 1.07, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(3-fluorophenyl)-6-hydroxy-6-methyl-3-oxo-2,4,5,7-tetrahydro-1H-indazole-5-carboxylate is sourced from PubChem (CID 5300011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).