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

C22H23N3O4 — CID 5143027

IUPAC[1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 2-phenylacetate
SMILESCc1c(NC(=O)C(C)OC(=O)Cc2ccccc2)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C22H23N3O4/c1-15-20(22(28)25(24(15)3)18-12-8-5-9-13-18)23-21(27)16(2)29-19(26)14-17-10-6-4-7-11-17/h4-13,16H,14H2,1-3H3,(H,23,27)
InChIKeyATXGEYYUTYEQHW-UHFFFAOYSA-N
MW393.44 g/mol
LogP2.60
Rot. Bonds6

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

[1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 2-phenylacetate (PubChem CID 5143027) has the molecular formula C22H23N3O4 and a molecular weight of 393.44 g/mol. Its IUPAC name is [1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 2-phenylacetate.

Molecular Properties

Compound Name[1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 2-phenylacetate
PubChem CID5143027
Molecular FormulaC22H23N3O4
Molecular Weight393.44 g/mol
Exact Mass393.17
IUPAC Name[1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 2-phenylacetate
SMILESCc1c(NC(=O)C(C)OC(=O)Cc2ccccc2)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C22H23N3O4/c1-15-20(22(28)25(24(15)3)18-12-8-5-9-13-18)23-21(27)16(2)29-19(26)14-17-10-6-4-7-11-17/h4-13,16H,14H2,1-3H3,(H,23,27)
InChIKeyATXGEYYUTYEQHW-UHFFFAOYSA-N
XLogP2.60
TPSA82.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.44
LogP ≤ 52.60
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-phenylacetate?
The IUPAC name of [1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 2-phenylacetate (CID 5143027) is [1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 2-phenylacetate.
What is the SMILES notation for [1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 2-phenylacetate?
The canonical SMILES for [1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 2-phenylacetate is Cc1c(NC(=O)C(C)OC(=O)Cc2ccccc2)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-phenylacetate?
The InChIKey is ATXGEYYUTYEQHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O4/c1-15-20(22(28)25(24(15)3)18-12-8-5-9-13-18)23-21(27)16(2)29-19(26)14-17-10-6-4-7-11-17/h4-13,16H,14H2,1-3H3,(H,23,27).
What are the key properties of [1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 2-phenylacetate?
[1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 2-phenylacetate has a molecular weight of 393.44 g/mol, XLogP of 2.60, 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-phenylacetate is sourced from PubChem (CID 5143027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).