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

C21H21N3O4 — CID 2563187

IUPAC[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] 3-methylbenzoate
SMILESCc1cccc(C(=O)OCC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)c1
InChIInChI=1S/C21H21N3O4/c1-14-8-7-9-16(12-14)21(27)28-13-18(25)22-19-15(2)23(3)24(20(19)26)17-10-5-4-6-11-17/h4-12H,13H2,1-3H3,(H,22,25)
InChIKeyLETXECOXCZBZCY-UHFFFAOYSA-N
MW379.42 g/mol
LogP2.59
Rot. Bonds5

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

[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] 3-methylbenzoate (PubChem CID 2563187) has the molecular formula C21H21N3O4 and a molecular weight of 379.42 g/mol. Its IUPAC name is [2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] 3-methylbenzoate.

Molecular Properties

Compound Name[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] 3-methylbenzoate
PubChem CID2563187
Molecular FormulaC21H21N3O4
Molecular Weight379.42 g/mol
Exact Mass379.15
IUPAC Name[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] 3-methylbenzoate
SMILESCc1cccc(C(=O)OCC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)c1
InChIInChI=1S/C21H21N3O4/c1-14-8-7-9-16(12-14)21(27)28-13-18(25)22-19-15(2)23(3)24(20(19)26)17-10-5-4-6-11-17/h4-12H,13H2,1-3H3,(H,22,25)
InChIKeyLETXECOXCZBZCY-UHFFFAOYSA-N
XLogP2.59
TPSA82.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.42
LogP ≤ 52.59
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] 3-methylbenzoate?
The IUPAC name of [2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] 3-methylbenzoate (CID 2563187) is [2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] 3-methylbenzoate.
What is the SMILES notation for [2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] 3-methylbenzoate?
The canonical SMILES for [2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] 3-methylbenzoate is Cc1cccc(C(=O)OCC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)c1.
What is the InChIKey of [2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] 3-methylbenzoate?
The InChIKey is LETXECOXCZBZCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O4/c1-14-8-7-9-16(12-14)21(27)28-13-18(25)22-19-15(2)23(3)24(20(19)26)17-10-5-4-6-11-17/h4-12H,13H2,1-3H3,(H,22,25).
What are the key properties of [2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] 3-methylbenzoate?
[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] 3-methylbenzoate has a molecular weight of 379.42 g/mol, XLogP of 2.59, 5 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] 3-methylbenzoate is sourced from PubChem (CID 2563187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).