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

C24H28BrN3O4 — CID 5226113

IUPAC[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] 3-bromoadamantane-1-carboxylate
SMILESCc1c(NC(=O)COC(=O)C23CC4CC(CC(Br)(C4)C2)C3)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C24H28BrN3O4/c1-15-20(21(30)28(27(15)2)18-6-4-3-5-7-18)26-19(29)13-32-22(31)23-9-16-8-17(10-23)12-24(25,11-16)14-23/h3-7,16-17H,8-14H2,1-2H3,(H,26,29)
InChIKeyLDRCIHXZZDBUEH-UHFFFAOYSA-N
MW502.41 g/mol
LogP3.70
Rot. Bonds5

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

[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] 3-bromoadamantane-1-carboxylate (PubChem CID 5226113) has the molecular formula C24H28BrN3O4 and a molecular weight of 502.41 g/mol. Its IUPAC name is [2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] 3-bromoadamantane-1-carboxylate.

Molecular Properties

Compound Name[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] 3-bromoadamantane-1-carboxylate
PubChem CID5226113
Molecular FormulaC24H28BrN3O4
Molecular Weight502.41 g/mol
Exact Mass501.13
IUPAC Name[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] 3-bromoadamantane-1-carboxylate
SMILESCc1c(NC(=O)COC(=O)C23CC4CC(CC(Br)(C4)C2)C3)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C24H28BrN3O4/c1-15-20(21(30)28(27(15)2)18-6-4-3-5-7-18)26-19(29)13-32-22(31)23-9-16-8-17(10-23)12-24(25,11-16)14-23/h3-7,16-17H,8-14H2,1-2H3,(H,26,29)
InChIKeyLDRCIHXZZDBUEH-UHFFFAOYSA-N
XLogP3.70
TPSA82.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.41
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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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-bromoadamantane-1-carboxylate?
The IUPAC name of [2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] 3-bromoadamantane-1-carboxylate (CID 5226113) is [2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] 3-bromoadamantane-1-carboxylate.
What is the SMILES notation for [2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] 3-bromoadamantane-1-carboxylate?
The canonical SMILES for [2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] 3-bromoadamantane-1-carboxylate is Cc1c(NC(=O)COC(=O)C23CC4CC(CC(Br)(C4)C2)C3)c(=O)n(-c2ccccc2)n1C.
What is the InChIKey of [2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] 3-bromoadamantane-1-carboxylate?
The InChIKey is LDRCIHXZZDBUEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28BrN3O4/c1-15-20(21(30)28(27(15)2)18-6-4-3-5-7-18)26-19(29)13-32-22(31)23-9-16-8-17(10-23)12-24(25,11-16)14-23/h3-7,16-17H,8-14H2,1-2H3,(H,26,29).
What are the key properties of [2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] 3-bromoadamantane-1-carboxylate?
[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] 3-bromoadamantane-1-carboxylate has a molecular weight of 502.41 g/mol, XLogP of 3.70, 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-bromoadamantane-1-carboxylate is sourced from PubChem (CID 5226113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).