2-fluoro-4-[2-[[2-hydroxy-2-(2-methylpyrazol-3-yl)ethyl]-methylamino]-2-oxoethyl]benzoic acid

C16H18FN3O4 — CID 166284699

IUPAC2-fluoro-4-[2-[[2-hydroxy-2-(2-methylpyrazol-3-yl)ethyl]-methylamino]-2-oxoethyl]benzoic acid
SMILESCN(CC(O)c1ccnn1C)C(=O)Cc1ccc(C(=O)O)c(F)c1
InChIInChI=1S/C16H18FN3O4/c1-19(9-14(21)13-5-6-18-20(13)2)15(22)8-10-3-4-11(16(23)24)12(17)7-10/h3-7,14,21H,8-9H2,1-2H3,(H,23,24)
InChIKeyUVXFBDMKVTWGMK-UHFFFAOYSA-N
MW335.34 g/mol
LogP0.99
Rot. Bonds6

About 2-fluoro-4-[2-[[2-hydroxy-2-(2-methylpyrazol-3-yl)ethyl]-methylamino]-2-oxoethyl]benzoic acid

2-fluoro-4-[2-[[2-hydroxy-2-(2-methylpyrazol-3-yl)ethyl]-methylamino]-2-oxoethyl]benzoic acid (PubChem CID 166284699) has the molecular formula C16H18FN3O4 and a molecular weight of 335.34 g/mol. Its IUPAC name is 2-fluoro-4-[2-[[2-hydroxy-2-(2-methylpyrazol-3-yl)ethyl]-methylamino]-2-oxoethyl]benzoic acid.

Molecular Properties

Compound Name2-fluoro-4-[2-[[2-hydroxy-2-(2-methylpyrazol-3-yl)ethyl]-methylamino]-2-oxoethyl]benzoic acid
PubChem CID166284699
Molecular FormulaC16H18FN3O4
Molecular Weight335.34 g/mol
Exact Mass335.13
IUPAC Name2-fluoro-4-[2-[[2-hydroxy-2-(2-methylpyrazol-3-yl)ethyl]-methylamino]-2-oxoethyl]benzoic acid
SMILESCN(CC(O)c1ccnn1C)C(=O)Cc1ccc(C(=O)O)c(F)c1
InChIInChI=1S/C16H18FN3O4/c1-19(9-14(21)13-5-6-18-20(13)2)15(22)8-10-3-4-11(16(23)24)12(17)7-10/h3-7,14,21H,8-9H2,1-2H3,(H,23,24)
InChIKeyUVXFBDMKVTWGMK-UHFFFAOYSA-N
XLogP0.99
TPSA95.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.34
LogP ≤ 50.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[2-[[2-hydroxy-2-(2-methylpyrazol-3-yl)ethyl]-methylamino]-2-oxoethyl]benzoic acid?
The IUPAC name of 2-fluoro-4-[2-[[2-hydroxy-2-(2-methylpyrazol-3-yl)ethyl]-methylamino]-2-oxoethyl]benzoic acid (CID 166284699) is 2-fluoro-4-[2-[[2-hydroxy-2-(2-methylpyrazol-3-yl)ethyl]-methylamino]-2-oxoethyl]benzoic acid.
What is the SMILES notation for 2-fluoro-4-[2-[[2-hydroxy-2-(2-methylpyrazol-3-yl)ethyl]-methylamino]-2-oxoethyl]benzoic acid?
The canonical SMILES for 2-fluoro-4-[2-[[2-hydroxy-2-(2-methylpyrazol-3-yl)ethyl]-methylamino]-2-oxoethyl]benzoic acid is CN(CC(O)c1ccnn1C)C(=O)Cc1ccc(C(=O)O)c(F)c1.
What is the InChIKey of 2-fluoro-4-[2-[[2-hydroxy-2-(2-methylpyrazol-3-yl)ethyl]-methylamino]-2-oxoethyl]benzoic acid?
The InChIKey is UVXFBDMKVTWGMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FN3O4/c1-19(9-14(21)13-5-6-18-20(13)2)15(22)8-10-3-4-11(16(23)24)12(17)7-10/h3-7,14,21H,8-9H2,1-2H3,(H,23,24).
What are the key properties of 2-fluoro-4-[2-[[2-hydroxy-2-(2-methylpyrazol-3-yl)ethyl]-methylamino]-2-oxoethyl]benzoic acid?
2-fluoro-4-[2-[[2-hydroxy-2-(2-methylpyrazol-3-yl)ethyl]-methylamino]-2-oxoethyl]benzoic acid has a molecular weight of 335.34 g/mol, XLogP of 0.99, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[2-[[2-hydroxy-2-(2-methylpyrazol-3-yl)ethyl]-methylamino]-2-oxoethyl]benzoic acid is sourced from PubChem (CID 166284699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).