methyl 5-fluoro-2-[[(6S)-6-hydroxy-4,5,6,7-tetrahydroindazol-1-yl]methyl]benzoate

C16H17FN2O3 — CID 97307605

IUPACmethyl 5-fluoro-2-[[(6S)-6-hydroxy-4,5,6,7-tetrahydroindazol-1-yl]methyl]benzoate
SMILESCOC(=O)c1cc(F)ccc1Cn1ncc2c1C[C@@H](O)CC2
InChIInChI=1S/C16H17FN2O3/c1-22-16(21)14-6-12(17)4-2-11(14)9-19-15-7-13(20)5-3-10(15)8-18-19/h2,4,6,8,13,20H,3,5,7,9H2,1H3/t13-/m0/s1
InChIKeyUTNRJZLCHJMLMF-ZDUSSCGKSA-N
MW304.32 g/mol
LogP1.71
Rot. Bonds3

About methyl 5-fluoro-2-[[(6S)-6-hydroxy-4,5,6,7-tetrahydroindazol-1-yl]methyl]benzoate

methyl 5-fluoro-2-[[(6S)-6-hydroxy-4,5,6,7-tetrahydroindazol-1-yl]methyl]benzoate (PubChem CID 97307605) has the molecular formula C16H17FN2O3 and a molecular weight of 304.32 g/mol. Its IUPAC name is methyl 5-fluoro-2-[[(6S)-6-hydroxy-4,5,6,7-tetrahydroindazol-1-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 5-fluoro-2-[[(6S)-6-hydroxy-4,5,6,7-tetrahydroindazol-1-yl]methyl]benzoate
PubChem CID97307605
Molecular FormulaC16H17FN2O3
Molecular Weight304.32 g/mol
Exact Mass304.12
IUPAC Namemethyl 5-fluoro-2-[[(6S)-6-hydroxy-4,5,6,7-tetrahydroindazol-1-yl]methyl]benzoate
SMILESCOC(=O)c1cc(F)ccc1Cn1ncc2c1C[C@@H](O)CC2
InChIInChI=1S/C16H17FN2O3/c1-22-16(21)14-6-12(17)4-2-11(14)9-19-15-7-13(20)5-3-10(15)8-18-19/h2,4,6,8,13,20H,3,5,7,9H2,1H3/t13-/m0/s1
InChIKeyUTNRJZLCHJMLMF-ZDUSSCGKSA-N
XLogP1.71
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.32
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 5-fluoro-2-[[(6S)-6-hydroxy-4,5,6,7-tetrahydroindazol-1-yl]methyl]benzoate with MolForge

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Related Compounds

methyl 5-fluoro-2-(hydroxymethyl)benzoate
CID 99769873
methyl 2-[(3-cyclopentyl-2,5-dioxoimidazolidin-1-yl)methyl]-5-fluorobenzoate
CID 124559726
methyl 5-fluoro-2-[(3-formylpyrazol-1-yl)methyl]benzoate
CID 165453019
methyl 5-fluoro-2-[(4-formylimidazol-1-yl)methyl]benzoate
CID 165454218
methyl 2-(cyclopropylamino)-5-fluorobenzoate
CID 103439096
(6S)-1-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]-4,5,6,7-tetrahydroindazol-6-ol
CID 164629881
methyl 5-fluoro-2-[[methyl-[[(2R)-oxolan-2-yl]methyl]amino]methyl]benzoate
CID 95333409
methyl 2-(3-amino-2-bromo-3-oxopropyl)-5-fluorobenzoate
CID 112547272
methyl 2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-5-fluorobenzoate
CID 98436682
methyl 2-[[cyclopropyl-[[(3R)-oxolan-3-yl]methyl]amino]methyl]-5-fluorobenzoate
CID 96999438
methyl (5R)-1-[(2,6-dichlorophenyl)methyl]-4,5,6,7-tetrahydroindazole-5-carboxylate
CID 97246984
methyl 4-fluoro-2-(4-hydroxy-2-oxopyrrolidin-1-yl)benzoate
CID 168702189

Frequently Asked Questions

What is the IUPAC name of methyl 5-fluoro-2-[[(6S)-6-hydroxy-4,5,6,7-tetrahydroindazol-1-yl]methyl]benzoate?
The IUPAC name of methyl 5-fluoro-2-[[(6S)-6-hydroxy-4,5,6,7-tetrahydroindazol-1-yl]methyl]benzoate (CID 97307605) is methyl 5-fluoro-2-[[(6S)-6-hydroxy-4,5,6,7-tetrahydroindazol-1-yl]methyl]benzoate.
What is the SMILES notation for methyl 5-fluoro-2-[[(6S)-6-hydroxy-4,5,6,7-tetrahydroindazol-1-yl]methyl]benzoate?
The canonical SMILES for methyl 5-fluoro-2-[[(6S)-6-hydroxy-4,5,6,7-tetrahydroindazol-1-yl]methyl]benzoate is COC(=O)c1cc(F)ccc1Cn1ncc2c1C[C@@H](O)CC2.
What is the InChIKey of methyl 5-fluoro-2-[[(6S)-6-hydroxy-4,5,6,7-tetrahydroindazol-1-yl]methyl]benzoate?
The InChIKey is UTNRJZLCHJMLMF-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H17FN2O3/c1-22-16(21)14-6-12(17)4-2-11(14)9-19-15-7-13(20)5-3-10(15)8-18-19/h2,4,6,8,13,20H,3,5,7,9H2,1H3/t13-/m0/s1.
What are the key properties of methyl 5-fluoro-2-[[(6S)-6-hydroxy-4,5,6,7-tetrahydroindazol-1-yl]methyl]benzoate?
methyl 5-fluoro-2-[[(6S)-6-hydroxy-4,5,6,7-tetrahydroindazol-1-yl]methyl]benzoate has a molecular weight of 304.32 g/mol, XLogP of 1.71, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-fluoro-2-[[(6S)-6-hydroxy-4,5,6,7-tetrahydroindazol-1-yl]methyl]benzoate is sourced from PubChem (CID 97307605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).