[2-(4-fluoroanilino)-2-oxoethyl] 4-(5-methylpyrazol-1-yl)benzoate

C19H16FN3O3 — CID 7997180

IUPAC[2-(4-fluoroanilino)-2-oxoethyl] 4-(5-methylpyrazol-1-yl)benzoate
SMILESCc1ccnn1-c1ccc(C(=O)OCC(=O)Nc2ccc(F)cc2)cc1
InChIInChI=1S/C19H16FN3O3/c1-13-10-11-21-23(13)17-8-2-14(3-9-17)19(25)26-12-18(24)22-16-6-4-15(20)5-7-16/h2-11H,12H2,1H3,(H,22,24)
InChIKeyTZILINGKQWNYMW-UHFFFAOYSA-N
MW353.35 g/mol
LogP3.12
Rot. Bonds5

About [2-(4-fluoroanilino)-2-oxoethyl] 4-(5-methylpyrazol-1-yl)benzoate

[2-(4-fluoroanilino)-2-oxoethyl] 4-(5-methylpyrazol-1-yl)benzoate (PubChem CID 7997180) has the molecular formula C19H16FN3O3 and a molecular weight of 353.35 g/mol. Its IUPAC name is [2-(4-fluoroanilino)-2-oxoethyl] 4-(5-methylpyrazol-1-yl)benzoate.

Molecular Properties

Compound Name[2-(4-fluoroanilino)-2-oxoethyl] 4-(5-methylpyrazol-1-yl)benzoate
PubChem CID7997180
Molecular FormulaC19H16FN3O3
Molecular Weight353.35 g/mol
Exact Mass353.12
IUPAC Name[2-(4-fluoroanilino)-2-oxoethyl] 4-(5-methylpyrazol-1-yl)benzoate
SMILESCc1ccnn1-c1ccc(C(=O)OCC(=O)Nc2ccc(F)cc2)cc1
InChIInChI=1S/C19H16FN3O3/c1-13-10-11-21-23(13)17-8-2-14(3-9-17)19(25)26-12-18(24)22-16-6-4-15(20)5-7-16/h2-11H,12H2,1H3,(H,22,24)
InChIKeyTZILINGKQWNYMW-UHFFFAOYSA-N
XLogP3.12
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.35
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-(4-fluoroanilino)-2-oxoethyl] 4-(5-methylpyrazol-1-yl)benzoate?
The IUPAC name of [2-(4-fluoroanilino)-2-oxoethyl] 4-(5-methylpyrazol-1-yl)benzoate (CID 7997180) is [2-(4-fluoroanilino)-2-oxoethyl] 4-(5-methylpyrazol-1-yl)benzoate.
What is the SMILES notation for [2-(4-fluoroanilino)-2-oxoethyl] 4-(5-methylpyrazol-1-yl)benzoate?
The canonical SMILES for [2-(4-fluoroanilino)-2-oxoethyl] 4-(5-methylpyrazol-1-yl)benzoate is Cc1ccnn1-c1ccc(C(=O)OCC(=O)Nc2ccc(F)cc2)cc1.
What is the InChIKey of [2-(4-fluoroanilino)-2-oxoethyl] 4-(5-methylpyrazol-1-yl)benzoate?
The InChIKey is TZILINGKQWNYMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16FN3O3/c1-13-10-11-21-23(13)17-8-2-14(3-9-17)19(25)26-12-18(24)22-16-6-4-15(20)5-7-16/h2-11H,12H2,1H3,(H,22,24).
What are the key properties of [2-(4-fluoroanilino)-2-oxoethyl] 4-(5-methylpyrazol-1-yl)benzoate?
[2-(4-fluoroanilino)-2-oxoethyl] 4-(5-methylpyrazol-1-yl)benzoate has a molecular weight of 353.35 g/mol, XLogP of 3.12, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-fluoroanilino)-2-oxoethyl] 4-(5-methylpyrazol-1-yl)benzoate is sourced from PubChem (CID 7997180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).