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

C24H22N4O4 — CID 4227897

IUPAC[1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] quinoline-2-carboxylate
SMILESCc1c(NC(=O)C(C)OC(=O)c2ccc3ccccc3n2)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C24H22N4O4/c1-15-21(23(30)28(27(15)3)18-10-5-4-6-11-18)26-22(29)16(2)32-24(31)20-14-13-17-9-7-8-12-19(17)25-20/h4-14,16H,1-3H3,(H,26,29)
InChIKeyMIXFEXYCMILSON-UHFFFAOYSA-N
MW430.46 g/mol
LogP3.22
Rot. Bonds5

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

[1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] quinoline-2-carboxylate (PubChem CID 4227897) has the molecular formula C24H22N4O4 and a molecular weight of 430.46 g/mol. Its IUPAC name is [1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] quinoline-2-carboxylate.

Molecular Properties

Compound Name[1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] quinoline-2-carboxylate
PubChem CID4227897
Molecular FormulaC24H22N4O4
Molecular Weight430.46 g/mol
Exact Mass430.16
IUPAC Name[1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] quinoline-2-carboxylate
SMILESCc1c(NC(=O)C(C)OC(=O)c2ccc3ccccc3n2)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C24H22N4O4/c1-15-21(23(30)28(27(15)3)18-10-5-4-6-11-18)26-22(29)16(2)32-24(31)20-14-13-17-9-7-8-12-19(17)25-20/h4-14,16H,1-3H3,(H,26,29)
InChIKeyMIXFEXYCMILSON-UHFFFAOYSA-N
XLogP3.22
TPSA95.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.46
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] quinoline-2-carboxylate with MolForge

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Related Compounds

[(2R)-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 4-hydroxybenzoate
CID 7776821
[(2R)-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] pyridine-4-carboxylate
CID 7783629
[(2R)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] quinoline-2-carboxylate
CID 8647578
[(2R)-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 3-hydroxybenzoate
CID 7789752
[(2R)-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 4-phenylbenzoate
CID 26889513
[(2R)-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 2,5-dimethylbenzoate
CID 7743757
[1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 2-(4-methylphenyl)quinoline-4-carboxylate
CID 23991298
[(2S)-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 2-naphthalen-1-ylquinoline-4-carboxylate
CID 2642286
[(2S)-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 2-phenylacetate
CID 2386609
[(2S)-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 2-hydroxy-3-methylbenzoate
CID 7415989
[(2R)-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 3-bromobenzoate
CID 41022172
[(2S)-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 5-bromofuran-2-carboxylate
CID 2477575

Frequently Asked Questions

What is the IUPAC name of [1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] quinoline-2-carboxylate?
The IUPAC name of [1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] quinoline-2-carboxylate (CID 4227897) is [1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] quinoline-2-carboxylate.
What is the SMILES notation for [1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] quinoline-2-carboxylate?
The canonical SMILES for [1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] quinoline-2-carboxylate is Cc1c(NC(=O)C(C)OC(=O)c2ccc3ccccc3n2)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] quinoline-2-carboxylate?
The InChIKey is MIXFEXYCMILSON-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N4O4/c1-15-21(23(30)28(27(15)3)18-10-5-4-6-11-18)26-22(29)16(2)32-24(31)20-14-13-17-9-7-8-12-19(17)25-20/h4-14,16H,1-3H3,(H,26,29).
What are the key properties of [1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] quinoline-2-carboxylate?
[1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] quinoline-2-carboxylate has a molecular weight of 430.46 g/mol, XLogP of 3.22, 5 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] quinoline-2-carboxylate is sourced from PubChem (CID 4227897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).