[1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 2-(4-fluorophenyl)acetate

C22H22FN3O4 — CID 16524091

IUPAC[1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 2-(4-fluorophenyl)acetate
SMILESCc1c(NC(=O)C(C)OC(=O)Cc2ccc(F)cc2)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C22H22FN3O4/c1-14-20(22(29)26(25(14)3)18-7-5-4-6-8-18)24-21(28)15(2)30-19(27)13-16-9-11-17(23)12-10-16/h4-12,15H,13H2,1-3H3,(H,24,28)
InChIKeyFLQILEIYSKROLA-UHFFFAOYSA-N
MW411.43 g/mol
LogP2.74
Rot. Bonds6

About [1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 2-(4-fluorophenyl)acetate

[1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 2-(4-fluorophenyl)acetate (PubChem CID 16524091) has the molecular formula C22H22FN3O4 and a molecular weight of 411.43 g/mol. Its IUPAC name is [1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 2-(4-fluorophenyl)acetate.

Molecular Properties

Compound Name[1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 2-(4-fluorophenyl)acetate
PubChem CID16524091
Molecular FormulaC22H22FN3O4
Molecular Weight411.43 g/mol
Exact Mass411.16
IUPAC Name[1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 2-(4-fluorophenyl)acetate
SMILESCc1c(NC(=O)C(C)OC(=O)Cc2ccc(F)cc2)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C22H22FN3O4/c1-14-20(22(29)26(25(14)3)18-7-5-4-6-8-18)24-21(28)15(2)30-19(27)13-16-9-11-17(23)12-10-16/h4-12,15H,13H2,1-3H3,(H,24,28)
InChIKeyFLQILEIYSKROLA-UHFFFAOYSA-N
XLogP2.74
TPSA82.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.43
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 2-(4-fluorophenyl)acetate?
The IUPAC name of [1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 2-(4-fluorophenyl)acetate (CID 16524091) is [1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 2-(4-fluorophenyl)acetate.
What is the SMILES notation for [1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 2-(4-fluorophenyl)acetate?
The canonical SMILES for [1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 2-(4-fluorophenyl)acetate is Cc1c(NC(=O)C(C)OC(=O)Cc2ccc(F)cc2)c(=O)n(-c2ccccc2)n1C.
What is the InChIKey of [1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 2-(4-fluorophenyl)acetate?
The InChIKey is FLQILEIYSKROLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN3O4/c1-14-20(22(29)26(25(14)3)18-7-5-4-6-8-18)24-21(28)15(2)30-19(27)13-16-9-11-17(23)12-10-16/h4-12,15H,13H2,1-3H3,(H,24,28).
What are the key properties of [1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 2-(4-fluorophenyl)acetate?
[1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 2-(4-fluorophenyl)acetate has a molecular weight of 411.43 g/mol, XLogP of 2.74, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 2-(4-fluorophenyl)acetate is sourced from PubChem (CID 16524091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).