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

C25H30BrN3O4 — CID 4994208

IUPAC[1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 3-bromoadamantane-1-carboxylate
SMILESCc1c(NC(=O)C(C)OC(=O)C23CC4CC(CC(Br)(C4)C2)C3)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C25H30BrN3O4/c1-15-20(22(31)29(28(15)3)19-7-5-4-6-8-19)27-21(30)16(2)33-23(32)24-10-17-9-18(11-24)13-25(26,12-17)14-24/h4-8,16-18H,9-14H2,1-3H3,(H,27,30)
InChIKeyGXOSCFZSASJFSO-UHFFFAOYSA-N
MW516.44 g/mol
LogP4.09
Rot. Bonds5

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

[1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 3-bromoadamantane-1-carboxylate (PubChem CID 4994208) has the molecular formula C25H30BrN3O4 and a molecular weight of 516.44 g/mol. Its IUPAC name is [1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 3-bromoadamantane-1-carboxylate.

Molecular Properties

Compound Name[1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 3-bromoadamantane-1-carboxylate
PubChem CID4994208
Molecular FormulaC25H30BrN3O4
Molecular Weight516.44 g/mol
Exact Mass515.14
IUPAC Name[1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 3-bromoadamantane-1-carboxylate
SMILESCc1c(NC(=O)C(C)OC(=O)C23CC4CC(CC(Br)(C4)C2)C3)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C25H30BrN3O4/c1-15-20(22(31)29(28(15)3)19-7-5-4-6-8-19)27-21(30)16(2)33-23(32)24-10-17-9-18(11-24)13-25(26,12-17)14-24/h4-8,16-18H,9-14H2,1-3H3,(H,27,30)
InChIKeyGXOSCFZSASJFSO-UHFFFAOYSA-N
XLogP4.09
TPSA82.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.44
LogP ≤ 54.09
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 [1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 3-bromoadamantane-1-carboxylate?
The IUPAC name of [1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 3-bromoadamantane-1-carboxylate (CID 4994208) is [1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 3-bromoadamantane-1-carboxylate.
What is the SMILES notation for [1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 3-bromoadamantane-1-carboxylate?
The canonical SMILES for [1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 3-bromoadamantane-1-carboxylate is Cc1c(NC(=O)C(C)OC(=O)C23CC4CC(CC(Br)(C4)C2)C3)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-bromoadamantane-1-carboxylate?
The InChIKey is GXOSCFZSASJFSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30BrN3O4/c1-15-20(22(31)29(28(15)3)19-7-5-4-6-8-19)27-21(30)16(2)33-23(32)24-10-17-9-18(11-24)13-25(26,12-17)14-24/h4-8,16-18H,9-14H2,1-3H3,(H,27,30).
What are the key properties of [1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 3-bromoadamantane-1-carboxylate?
[1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 3-bromoadamantane-1-carboxylate has a molecular weight of 516.44 g/mol, XLogP of 4.09, 5 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-bromoadamantane-1-carboxylate is sourced from PubChem (CID 4994208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).