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

C21H20ClN3O4 — CID 2428713

IUPAC[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] 2-(4-chlorophenyl)acetate
SMILESCc1c(NC(=O)COC(=O)Cc2ccc(Cl)cc2)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C21H20ClN3O4/c1-14-20(21(28)25(24(14)2)17-6-4-3-5-7-17)23-18(26)13-29-19(27)12-15-8-10-16(22)11-9-15/h3-11H,12-13H2,1-2H3,(H,23,26)
InChIKeyTWVHRGXXQPDSBX-UHFFFAOYSA-N
MW413.86 g/mol
LogP2.86
Rot. Bonds6

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

[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] 2-(4-chlorophenyl)acetate (PubChem CID 2428713) has the molecular formula C21H20ClN3O4 and a molecular weight of 413.86 g/mol. Its IUPAC name is [2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] 2-(4-chlorophenyl)acetate.

Molecular Properties

Compound Name[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] 2-(4-chlorophenyl)acetate
PubChem CID2428713
Molecular FormulaC21H20ClN3O4
Molecular Weight413.86 g/mol
Exact Mass413.11
IUPAC Name[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] 2-(4-chlorophenyl)acetate
SMILESCc1c(NC(=O)COC(=O)Cc2ccc(Cl)cc2)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C21H20ClN3O4/c1-14-20(21(28)25(24(14)2)17-6-4-3-5-7-17)23-18(26)13-29-19(27)12-15-8-10-16(22)11-9-15/h3-11H,12-13H2,1-2H3,(H,23,26)
InChIKeyTWVHRGXXQPDSBX-UHFFFAOYSA-N
XLogP2.86
TPSA82.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.86
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] 2-(4-chlorophenyl)acetate?
The IUPAC name of [2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] 2-(4-chlorophenyl)acetate (CID 2428713) is [2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] 2-(4-chlorophenyl)acetate.
What is the SMILES notation for [2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] 2-(4-chlorophenyl)acetate?
The canonical SMILES for [2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] 2-(4-chlorophenyl)acetate is Cc1c(NC(=O)COC(=O)Cc2ccc(Cl)cc2)c(=O)n(-c2ccccc2)n1C.
What is the InChIKey of [2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] 2-(4-chlorophenyl)acetate?
The InChIKey is TWVHRGXXQPDSBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN3O4/c1-14-20(21(28)25(24(14)2)17-6-4-3-5-7-17)23-18(26)13-29-19(27)12-15-8-10-16(22)11-9-15/h3-11H,12-13H2,1-2H3,(H,23,26).
What are the key properties of [2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] 2-(4-chlorophenyl)acetate?
[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] 2-(4-chlorophenyl)acetate has a molecular weight of 413.86 g/mol, XLogP of 2.86, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] 2-(4-chlorophenyl)acetate is sourced from PubChem (CID 2428713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).