methyl 2-benzyl-4-[3-(5-fluoro-2-hydroxyphenyl)-1H-pyrazol-5-yl]-4-oxobutanoate

C21H19FN2O4 — CID 161392110

IUPACmethyl 2-benzyl-4-[3-(5-fluoro-2-hydroxyphenyl)-1H-pyrazol-5-yl]-4-oxobutanoate
SMILESCOC(=O)C(CC(=O)c1cc(-c2cc(F)ccc2O)n[nH]1)Cc1ccccc1
InChIInChI=1S/C21H19FN2O4/c1-28-21(27)14(9-13-5-3-2-4-6-13)10-20(26)18-12-17(23-24-18)16-11-15(22)7-8-19(16)25/h2-8,11-12,14,25H,9-10H2,1H3,(H,23,24)
InChIKeyAFKCRRQXKHTNCU-UHFFFAOYSA-N
MW382.39 g/mol
LogP3.53
Rot. Bonds7

About methyl 2-benzyl-4-[3-(5-fluoro-2-hydroxyphenyl)-1H-pyrazol-5-yl]-4-oxobutanoate

methyl 2-benzyl-4-[3-(5-fluoro-2-hydroxyphenyl)-1H-pyrazol-5-yl]-4-oxobutanoate (PubChem CID 161392110) has the molecular formula C21H19FN2O4 and a molecular weight of 382.39 g/mol. Its IUPAC name is methyl 2-benzyl-4-[3-(5-fluoro-2-hydroxyphenyl)-1H-pyrazol-5-yl]-4-oxobutanoate.

Molecular Properties

Compound Namemethyl 2-benzyl-4-[3-(5-fluoro-2-hydroxyphenyl)-1H-pyrazol-5-yl]-4-oxobutanoate
PubChem CID161392110
Molecular FormulaC21H19FN2O4
Molecular Weight382.39 g/mol
Exact Mass382.13
IUPAC Namemethyl 2-benzyl-4-[3-(5-fluoro-2-hydroxyphenyl)-1H-pyrazol-5-yl]-4-oxobutanoate
SMILESCOC(=O)C(CC(=O)c1cc(-c2cc(F)ccc2O)n[nH]1)Cc1ccccc1
InChIInChI=1S/C21H19FN2O4/c1-28-21(27)14(9-13-5-3-2-4-6-13)10-20(26)18-12-17(23-24-18)16-11-15(22)7-8-19(16)25/h2-8,11-12,14,25H,9-10H2,1H3,(H,23,24)
InChIKeyAFKCRRQXKHTNCU-UHFFFAOYSA-N
XLogP3.53
TPSA92.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.39
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl (2R)-2-benzyl-4-(2,6-dihydroxy-4-methylphenyl)-4-oxobutanoate
CID 158294371
methyl 2-[[3-(5-fluoro-2-hydroxyphenyl)-1H-pyrazole-5-carbonyl]amino]-4-methylsulfanylbutanoate
CID 155106329
methyl 2-[[3-(5-fluoro-2-hydroxyphenyl)-1H-pyrazole-5-carbonyl]amino]-4-methylsulfonylbutanoate
CID 155106298
methyl 2-benzyl-5-methyl-4-oxohexanoate
CID 58307925
methyl 2-[(4-fluorobenzoyl)amino]-3-phenylpropanoate
CID 531401
propan-2-yl (2R,4R)-4-[[3-(5-fluoro-2-methoxyphenyl)-1H-pyrazole-5-carbonyl]amino]-2-hydroxy-5-(4-phenylphenyl)pentanoate
CID 67969799
methyl 2-benzyl-4-oxobutanoate
CID 10608348
methyl (2R,5S)-2-benzyl-4-oxo-6-phenyl-5-[(2-phenylacetyl)amino]hexanoate
CID 162042256
4-fluoro-2-(5-propyl-1H-pyrazol-3-yl)phenol
CID 145330919
N-[[3-(5-fluoro-2-hydroxyphenyl)-1H-pyrazol-5-yl]methyl]-2-(trifluoromethoxy)benzamide
CID 156574687
3-(2-fluorophenyl)-1H-pyrazole-5-carboxamide
CID 175702087
3-(5-fluoro-2-methylsulfanylphenyl)-1H-pyrazole-5-carboxylic acid
CID 117383381

Frequently Asked Questions

What is the IUPAC name of methyl 2-benzyl-4-[3-(5-fluoro-2-hydroxyphenyl)-1H-pyrazol-5-yl]-4-oxobutanoate?
The IUPAC name of methyl 2-benzyl-4-[3-(5-fluoro-2-hydroxyphenyl)-1H-pyrazol-5-yl]-4-oxobutanoate (CID 161392110) is methyl 2-benzyl-4-[3-(5-fluoro-2-hydroxyphenyl)-1H-pyrazol-5-yl]-4-oxobutanoate.
What is the SMILES notation for methyl 2-benzyl-4-[3-(5-fluoro-2-hydroxyphenyl)-1H-pyrazol-5-yl]-4-oxobutanoate?
The canonical SMILES for methyl 2-benzyl-4-[3-(5-fluoro-2-hydroxyphenyl)-1H-pyrazol-5-yl]-4-oxobutanoate is COC(=O)C(CC(=O)c1cc(-c2cc(F)ccc2O)n[nH]1)Cc1ccccc1.
What is the InChIKey of methyl 2-benzyl-4-[3-(5-fluoro-2-hydroxyphenyl)-1H-pyrazol-5-yl]-4-oxobutanoate?
The InChIKey is AFKCRRQXKHTNCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN2O4/c1-28-21(27)14(9-13-5-3-2-4-6-13)10-20(26)18-12-17(23-24-18)16-11-15(22)7-8-19(16)25/h2-8,11-12,14,25H,9-10H2,1H3,(H,23,24).
What are the key properties of methyl 2-benzyl-4-[3-(5-fluoro-2-hydroxyphenyl)-1H-pyrazol-5-yl]-4-oxobutanoate?
methyl 2-benzyl-4-[3-(5-fluoro-2-hydroxyphenyl)-1H-pyrazol-5-yl]-4-oxobutanoate has a molecular weight of 382.39 g/mol, XLogP of 3.53, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-benzyl-4-[3-(5-fluoro-2-hydroxyphenyl)-1H-pyrazol-5-yl]-4-oxobutanoate is sourced from PubChem (CID 161392110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).