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

C23H25N3O5 — CID 16533769

IUPAC[1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 3-phenoxypropanoate
SMILESCc1c(NC(=O)C(C)OC(=O)CCOc2ccccc2)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C23H25N3O5/c1-16-21(23(29)26(25(16)3)18-10-6-4-7-11-18)24-22(28)17(2)31-20(27)14-15-30-19-12-8-5-9-13-19/h4-13,17H,14-15H2,1-3H3,(H,24,28)
InChIKeyCFLQCFPXEMNIAM-UHFFFAOYSA-N
MW423.47 g/mol
LogP2.82
Rot. Bonds8

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

[1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 3-phenoxypropanoate (PubChem CID 16533769) has the molecular formula C23H25N3O5 and a molecular weight of 423.47 g/mol. Its IUPAC name is [1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 3-phenoxypropanoate.

Molecular Properties

Compound Name[1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 3-phenoxypropanoate
PubChem CID16533769
Molecular FormulaC23H25N3O5
Molecular Weight423.47 g/mol
Exact Mass423.18
IUPAC Name[1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 3-phenoxypropanoate
SMILESCc1c(NC(=O)C(C)OC(=O)CCOc2ccccc2)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C23H25N3O5/c1-16-21(23(29)26(25(16)3)18-10-6-4-7-11-18)24-22(28)17(2)31-20(27)14-15-30-19-12-8-5-9-13-19/h4-13,17H,14-15H2,1-3H3,(H,24,28)
InChIKeyCFLQCFPXEMNIAM-UHFFFAOYSA-N
XLogP2.82
TPSA91.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.47
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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] 3-phenoxypropanoate?
The IUPAC name of [1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 3-phenoxypropanoate (CID 16533769) is [1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 3-phenoxypropanoate.
What is the SMILES notation for [1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 3-phenoxypropanoate?
The canonical SMILES for [1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 3-phenoxypropanoate is Cc1c(NC(=O)C(C)OC(=O)CCOc2ccccc2)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] 3-phenoxypropanoate?
The InChIKey is CFLQCFPXEMNIAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O5/c1-16-21(23(29)26(25(16)3)18-10-6-4-7-11-18)24-22(28)17(2)31-20(27)14-15-30-19-12-8-5-9-13-19/h4-13,17H,14-15H2,1-3H3,(H,24,28).
What are the key properties of [1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 3-phenoxypropanoate?
[1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 3-phenoxypropanoate has a molecular weight of 423.47 g/mol, XLogP of 2.82, 8 rotatable bonds, 1 hydrogen bond donors, and 7 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] 3-phenoxypropanoate is sourced from PubChem (CID 16533769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).