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

C21H20FN3O3 — CID 8661312

IUPAC[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 2-(2-fluorophenyl)acetate
SMILESCc1nn(-c2ccccc2)c(C)c1NC(=O)COC(=O)Cc1ccccc1F
InChIInChI=1S/C21H20FN3O3/c1-14-21(15(2)25(24-14)17-9-4-3-5-10-17)23-19(26)13-28-20(27)12-16-8-6-7-11-18(16)22/h3-11H,12-13H2,1-2H3,(H,23,26)
InChIKeyHUIOVEKGGZYHCZ-UHFFFAOYSA-N
MW381.41 g/mol
LogP3.35
Rot. Bonds6

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

[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 2-(2-fluorophenyl)acetate (PubChem CID 8661312) has the molecular formula C21H20FN3O3 and a molecular weight of 381.41 g/mol. Its IUPAC name is [2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 2-(2-fluorophenyl)acetate.

Molecular Properties

Compound Name[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 2-(2-fluorophenyl)acetate
PubChem CID8661312
Molecular FormulaC21H20FN3O3
Molecular Weight381.41 g/mol
Exact Mass381.15
IUPAC Name[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 2-(2-fluorophenyl)acetate
SMILESCc1nn(-c2ccccc2)c(C)c1NC(=O)COC(=O)Cc1ccccc1F
InChIInChI=1S/C21H20FN3O3/c1-14-21(15(2)25(24-14)17-9-4-3-5-10-17)23-19(26)13-28-20(27)12-16-8-6-7-11-18(16)22/h3-11H,12-13H2,1-2H3,(H,23,26)
InChIKeyHUIOVEKGGZYHCZ-UHFFFAOYSA-N
XLogP3.35
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.41
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 2-(2-fluorophenyl)acetate?
The IUPAC name of [2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 2-(2-fluorophenyl)acetate (CID 8661312) is [2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 2-(2-fluorophenyl)acetate.
What is the SMILES notation for [2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 2-(2-fluorophenyl)acetate?
The canonical SMILES for [2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 2-(2-fluorophenyl)acetate is Cc1nn(-c2ccccc2)c(C)c1NC(=O)COC(=O)Cc1ccccc1F.
What is the InChIKey of [2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 2-(2-fluorophenyl)acetate?
The InChIKey is HUIOVEKGGZYHCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN3O3/c1-14-21(15(2)25(24-14)17-9-4-3-5-10-17)23-19(26)13-28-20(27)12-16-8-6-7-11-18(16)22/h3-11H,12-13H2,1-2H3,(H,23,26).
What are the key properties of [2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 2-(2-fluorophenyl)acetate?
[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 2-(2-fluorophenyl)acetate has a molecular weight of 381.41 g/mol, XLogP of 3.35, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 2-(2-fluorophenyl)acetate is sourced from PubChem (CID 8661312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).