3-ethoxy-2-[[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]methyl]-3-oxopropanoic acid

C16H17FN2O4 — CID 90922776

IUPAC3-ethoxy-2-[[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]methyl]-3-oxopropanoic acid
SMILESCCOC(=O)C(Cc1cnn(Cc2ccccc2F)c1)C(=O)O
InChIInChI=1S/C16H17FN2O4/c1-2-23-16(22)13(15(20)21)7-11-8-18-19(9-11)10-12-5-3-4-6-14(12)17/h3-6,8-9,13H,2,7,10H2,1H3,(H,20,21)
InChIKeyBBGQNHONEAHHPX-UHFFFAOYSA-N
MW320.32 g/mol
LogP1.88
Rot. Bonds7

About 3-ethoxy-2-[[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]methyl]-3-oxopropanoic acid

3-ethoxy-2-[[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]methyl]-3-oxopropanoic acid (PubChem CID 90922776) has the molecular formula C16H17FN2O4 and a molecular weight of 320.32 g/mol. Its IUPAC name is 3-ethoxy-2-[[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]methyl]-3-oxopropanoic acid.

Molecular Properties

Compound Name3-ethoxy-2-[[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]methyl]-3-oxopropanoic acid
PubChem CID90922776
Molecular FormulaC16H17FN2O4
Molecular Weight320.32 g/mol
Exact Mass320.12
IUPAC Name3-ethoxy-2-[[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]methyl]-3-oxopropanoic acid
SMILESCCOC(=O)C(Cc1cnn(Cc2ccccc2F)c1)C(=O)O
InChIInChI=1S/C16H17FN2O4/c1-2-23-16(22)13(15(20)21)7-11-8-18-19(9-11)10-12-5-3-4-6-14(12)17/h3-6,8-9,13H,2,7,10H2,1H3,(H,20,21)
InChIKeyBBGQNHONEAHHPX-UHFFFAOYSA-N
XLogP1.88
TPSA81.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.32
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-2-[[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]methyl]-3-oxopropanoic acid?
The IUPAC name of 3-ethoxy-2-[[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]methyl]-3-oxopropanoic acid (CID 90922776) is 3-ethoxy-2-[[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]methyl]-3-oxopropanoic acid.
What is the SMILES notation for 3-ethoxy-2-[[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]methyl]-3-oxopropanoic acid?
The canonical SMILES for 3-ethoxy-2-[[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]methyl]-3-oxopropanoic acid is CCOC(=O)C(Cc1cnn(Cc2ccccc2F)c1)C(=O)O.
What is the InChIKey of 3-ethoxy-2-[[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]methyl]-3-oxopropanoic acid?
The InChIKey is BBGQNHONEAHHPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17FN2O4/c1-2-23-16(22)13(15(20)21)7-11-8-18-19(9-11)10-12-5-3-4-6-14(12)17/h3-6,8-9,13H,2,7,10H2,1H3,(H,20,21).
What are the key properties of 3-ethoxy-2-[[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]methyl]-3-oxopropanoic acid?
3-ethoxy-2-[[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]methyl]-3-oxopropanoic acid has a molecular weight of 320.32 g/mol, XLogP of 1.88, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-2-[[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]methyl]-3-oxopropanoic acid is sourced from PubChem (CID 90922776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).