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

C23H25N3O4 — CID 4157753

IUPAC[1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 3-phenylpropanoate
SMILESCc1c(NC(=O)C(C)OC(=O)CCc2ccccc2)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C23H25N3O4/c1-16-21(23(29)26(25(16)3)19-12-8-5-9-13-19)24-22(28)17(2)30-20(27)15-14-18-10-6-4-7-11-18/h4-13,17H,14-15H2,1-3H3,(H,24,28)
InChIKeyNEQWHYIAARRYAX-UHFFFAOYSA-N
MW407.47 g/mol
LogP2.99
Rot. Bonds7

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

[1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 3-phenylpropanoate (PubChem CID 4157753) has the molecular formula C23H25N3O4 and a molecular weight of 407.47 g/mol. Its IUPAC name is [1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 3-phenylpropanoate.

Molecular Properties

Compound Name[1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 3-phenylpropanoate
PubChem CID4157753
Molecular FormulaC23H25N3O4
Molecular Weight407.47 g/mol
Exact Mass407.18
IUPAC Name[1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 3-phenylpropanoate
SMILESCc1c(NC(=O)C(C)OC(=O)CCc2ccccc2)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C23H25N3O4/c1-16-21(23(29)26(25(16)3)19-12-8-5-9-13-19)24-22(28)17(2)30-20(27)15-14-18-10-6-4-7-11-18/h4-13,17H,14-15H2,1-3H3,(H,24,28)
InChIKeyNEQWHYIAARRYAX-UHFFFAOYSA-N
XLogP2.99
TPSA82.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.47
LogP ≤ 52.99
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] 3-phenylpropanoate?
The IUPAC name of [1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 3-phenylpropanoate (CID 4157753) is [1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 3-phenylpropanoate.
What is the SMILES notation for [1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 3-phenylpropanoate?
The canonical SMILES for [1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 3-phenylpropanoate is Cc1c(NC(=O)C(C)OC(=O)CCc2ccccc2)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-phenylpropanoate?
The InChIKey is NEQWHYIAARRYAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O4/c1-16-21(23(29)26(25(16)3)19-12-8-5-9-13-19)24-22(28)17(2)30-20(27)15-14-18-10-6-4-7-11-18/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-phenylpropanoate?
[1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 3-phenylpropanoate has a molecular weight of 407.47 g/mol, XLogP of 2.99, 7 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] 3-phenylpropanoate is sourced from PubChem (CID 4157753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).