ethyl 5-(3-acetamido-5-oxo-1H-pyrazol-2-yl)-4-fluoro-2-methylbenzoate

C15H16FN3O4 — CID 157022640

IUPACethyl 5-(3-acetamido-5-oxo-1H-pyrazol-2-yl)-4-fluoro-2-methylbenzoate
SMILESCCOC(=O)c1cc(-n2[nH]c(=O)cc2NC(C)=O)c(F)cc1C
InChIInChI=1S/C15H16FN3O4/c1-4-23-15(22)10-6-12(11(16)5-8(10)2)19-13(17-9(3)20)7-14(21)18-19/h5-7H,4H2,1-3H3,(H,17,20)(H,18,21)
InChIKeyGRADTVFRUDHVMJ-UHFFFAOYSA-N
MW321.31 g/mol
LogP1.75
Rot. Bonds4

About ethyl 5-(3-acetamido-5-oxo-1H-pyrazol-2-yl)-4-fluoro-2-methylbenzoate

ethyl 5-(3-acetamido-5-oxo-1H-pyrazol-2-yl)-4-fluoro-2-methylbenzoate (PubChem CID 157022640) has the molecular formula C15H16FN3O4 and a molecular weight of 321.31 g/mol. Its IUPAC name is ethyl 5-(3-acetamido-5-oxo-1H-pyrazol-2-yl)-4-fluoro-2-methylbenzoate.

Molecular Properties

Compound Nameethyl 5-(3-acetamido-5-oxo-1H-pyrazol-2-yl)-4-fluoro-2-methylbenzoate
PubChem CID157022640
Molecular FormulaC15H16FN3O4
Molecular Weight321.31 g/mol
Exact Mass321.11
IUPAC Nameethyl 5-(3-acetamido-5-oxo-1H-pyrazol-2-yl)-4-fluoro-2-methylbenzoate
SMILESCCOC(=O)c1cc(-n2[nH]c(=O)cc2NC(C)=O)c(F)cc1C
InChIInChI=1S/C15H16FN3O4/c1-4-23-15(22)10-6-12(11(16)5-8(10)2)19-13(17-9(3)20)7-14(21)18-19/h5-7H,4H2,1-3H3,(H,17,20)(H,18,21)
InChIKeyGRADTVFRUDHVMJ-UHFFFAOYSA-N
XLogP1.75
TPSA93.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.31
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze ethyl 5-(3-acetamido-5-oxo-1H-pyrazol-2-yl)-4-fluoro-2-methylbenzoate 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 ethyl 5-(3-acetamido-5-oxo-1H-pyrazol-2-yl)-4-fluoro-2-methylbenzoate?
The IUPAC name of ethyl 5-(3-acetamido-5-oxo-1H-pyrazol-2-yl)-4-fluoro-2-methylbenzoate (CID 157022640) is ethyl 5-(3-acetamido-5-oxo-1H-pyrazol-2-yl)-4-fluoro-2-methylbenzoate.
What is the SMILES notation for ethyl 5-(3-acetamido-5-oxo-1H-pyrazol-2-yl)-4-fluoro-2-methylbenzoate?
The canonical SMILES for ethyl 5-(3-acetamido-5-oxo-1H-pyrazol-2-yl)-4-fluoro-2-methylbenzoate is CCOC(=O)c1cc(-n2[nH]c(=O)cc2NC(C)=O)c(F)cc1C.
What is the InChIKey of ethyl 5-(3-acetamido-5-oxo-1H-pyrazol-2-yl)-4-fluoro-2-methylbenzoate?
The InChIKey is GRADTVFRUDHVMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16FN3O4/c1-4-23-15(22)10-6-12(11(16)5-8(10)2)19-13(17-9(3)20)7-14(21)18-19/h5-7H,4H2,1-3H3,(H,17,20)(H,18,21).
What are the key properties of ethyl 5-(3-acetamido-5-oxo-1H-pyrazol-2-yl)-4-fluoro-2-methylbenzoate?
ethyl 5-(3-acetamido-5-oxo-1H-pyrazol-2-yl)-4-fluoro-2-methylbenzoate has a molecular weight of 321.31 g/mol, XLogP of 1.75, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(3-acetamido-5-oxo-1H-pyrazol-2-yl)-4-fluoro-2-methylbenzoate is sourced from PubChem (CID 157022640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).