[1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 2-cyclohexyl-1,3-dioxoisoindole-5-carboxylate

C24H28N4O5 — CID 42899348

IUPAC[1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 2-cyclohexyl-1,3-dioxoisoindole-5-carboxylate
SMILESCC(OC(=O)c1ccc2c(c1)C(=O)N(C1CCCCC1)C2=O)C(=O)Nc1ccnn1C(C)C
InChIInChI=1S/C24H28N4O5/c1-14(2)28-20(11-12-25-28)26-21(29)15(3)33-24(32)16-9-10-18-19(13-16)23(31)27(22(18)30)17-7-5-4-6-8-17/h9-15,17H,4-8H2,1-3H3,(H,26,29)
InChIKeyUCLZFSSYUUWHJM-UHFFFAOYSA-N
MW452.51 g/mol
LogP3.58
Rot. Bonds6

About [1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 2-cyclohexyl-1,3-dioxoisoindole-5-carboxylate

[1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 2-cyclohexyl-1,3-dioxoisoindole-5-carboxylate (PubChem CID 42899348) has the molecular formula C24H28N4O5 and a molecular weight of 452.51 g/mol. Its IUPAC name is [1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 2-cyclohexyl-1,3-dioxoisoindole-5-carboxylate.

Molecular Properties

Compound Name[1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 2-cyclohexyl-1,3-dioxoisoindole-5-carboxylate
PubChem CID42899348
Molecular FormulaC24H28N4O5
Molecular Weight452.51 g/mol
Exact Mass452.21
IUPAC Name[1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 2-cyclohexyl-1,3-dioxoisoindole-5-carboxylate
SMILESCC(OC(=O)c1ccc2c(c1)C(=O)N(C1CCCCC1)C2=O)C(=O)Nc1ccnn1C(C)C
InChIInChI=1S/C24H28N4O5/c1-14(2)28-20(11-12-25-28)26-21(29)15(3)33-24(32)16-9-10-18-19(13-16)23(31)27(22(18)30)17-7-5-4-6-8-17/h9-15,17H,4-8H2,1-3H3,(H,26,29)
InChIKeyUCLZFSSYUUWHJM-UHFFFAOYSA-N
XLogP3.58
TPSA110.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.51
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

[(2R)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 2-cyclohexyl-1,3-dioxoisoindole-5-carboxylate
CID 26005883
[1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 2-cyclohexyl-1,3-dioxoisoindole-5-carboxylate
CID 46623988
[(2S)-1-amino-1-oxopropan-2-yl] 2-cyclohexyl-1,3-dioxoisoindole-5-carboxylate
CID 7738739
[(2S)-1-[[(1S,2S,3R)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 2-cyclohexyl-1,3-dioxoisoindole-5-carboxylate
CID 99845348
[(2R)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 3,4-diethoxybenzoate
CID 8708029
1-phenylethyl 2-cyclohexyl-1,3-dioxoisoindole-5-carboxylate
CID 16510789
[(2S)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 4-methylsulfanylbenzoate
CID 8507283
[(2R)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 4-methylsulfanylbenzoate
CID 8507281
[(2S)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 4-(1,3-dithiolan-2-yl)benzoate
CID 7744178
[(2R)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 4-benzoylbenzoate
CID 7203676
1-cyclopropylethyl 2-cyclopropyl-1,3-dioxoisoindole-5-carboxylate
CID 75417597
[(2S)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 4-methylsulfonylbenzoate
CID 7744572

Frequently Asked Questions

What is the IUPAC name of [1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 2-cyclohexyl-1,3-dioxoisoindole-5-carboxylate?
The IUPAC name of [1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 2-cyclohexyl-1,3-dioxoisoindole-5-carboxylate (CID 42899348) is [1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 2-cyclohexyl-1,3-dioxoisoindole-5-carboxylate.
What is the SMILES notation for [1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 2-cyclohexyl-1,3-dioxoisoindole-5-carboxylate?
The canonical SMILES for [1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 2-cyclohexyl-1,3-dioxoisoindole-5-carboxylate is CC(OC(=O)c1ccc2c(c1)C(=O)N(C1CCCCC1)C2=O)C(=O)Nc1ccnn1C(C)C.
What is the InChIKey of [1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 2-cyclohexyl-1,3-dioxoisoindole-5-carboxylate?
The InChIKey is UCLZFSSYUUWHJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O5/c1-14(2)28-20(11-12-25-28)26-21(29)15(3)33-24(32)16-9-10-18-19(13-16)23(31)27(22(18)30)17-7-5-4-6-8-17/h9-15,17H,4-8H2,1-3H3,(H,26,29).
What are the key properties of [1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 2-cyclohexyl-1,3-dioxoisoindole-5-carboxylate?
[1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 2-cyclohexyl-1,3-dioxoisoindole-5-carboxylate has a molecular weight of 452.51 g/mol, XLogP of 3.58, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 2-cyclohexyl-1,3-dioxoisoindole-5-carboxylate is sourced from PubChem (CID 42899348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).