[2-(2-bromo-4-nitroanilino)-2-oxoethyl] 1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylate

C21H17BrN4O5 — CID 55485291

IUPAC[2-(2-bromo-4-nitroanilino)-2-oxoethyl] 1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylate
SMILESO=C(COC(=O)c1nn(-c2ccccc2)c2c1CCC2)Nc1ccc([N+](=O)[O-])cc1Br
InChIInChI=1S/C21H17BrN4O5/c22-16-11-14(26(29)30)9-10-17(16)23-19(27)12-31-21(28)20-15-7-4-8-18(15)25(24-20)13-5-2-1-3-6-13/h1-3,5-6,9-11H,4,7-8,12H2,(H,23,27)
InChIKeySHLLDOPYEPIXCC-UHFFFAOYSA-N
MW485.29 g/mol
LogP3.83
Rot. Bonds6

About [2-(2-bromo-4-nitroanilino)-2-oxoethyl] 1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylate

[2-(2-bromo-4-nitroanilino)-2-oxoethyl] 1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylate (PubChem CID 55485291) has the molecular formula C21H17BrN4O5 and a molecular weight of 485.29 g/mol. Its IUPAC name is [2-(2-bromo-4-nitroanilino)-2-oxoethyl] 1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylate.

Molecular Properties

Compound Name[2-(2-bromo-4-nitroanilino)-2-oxoethyl] 1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylate
PubChem CID55485291
Molecular FormulaC21H17BrN4O5
Molecular Weight485.29 g/mol
Exact Mass484.04
IUPAC Name[2-(2-bromo-4-nitroanilino)-2-oxoethyl] 1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylate
SMILESO=C(COC(=O)c1nn(-c2ccccc2)c2c1CCC2)Nc1ccc([N+](=O)[O-])cc1Br
InChIInChI=1S/C21H17BrN4O5/c22-16-11-14(26(29)30)9-10-17(16)23-19(27)12-31-21(28)20-15-7-4-8-18(15)25(24-20)13-5-2-1-3-6-13/h1-3,5-6,9-11H,4,7-8,12H2,(H,23,27)
InChIKeySHLLDOPYEPIXCC-UHFFFAOYSA-N
XLogP3.83
TPSA116.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.29
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[2-(2-methyl-3-nitroanilino)-2-oxoethyl] 1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylate
CID 46681202
[2-(2-nitroanilino)-2-oxoethyl] 1-(4-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carboxylate
CID 30178402
[2-(2-methoxy-5-methylanilino)-2-oxoethyl] 1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylate
CID 46681069
[2-(2,5-diethoxyanilino)-2-oxoethyl] 1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylate
CID 55485296
[2-(2-bromo-4-nitroanilino)-2-oxoethyl] 1H-indazole-3-carboxylate
CID 35974949
[2-(2-benzoylhydrazinyl)-2-oxoethyl] 1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylate
CID 46680843
[2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 1-(4-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylate
CID 46694041
ethyl 1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylate
CID 14576148
[2-(2-bromo-4-nitroanilino)-2-oxoethyl] 1-benzyltriazole-4-carboxylate
CID 55516989
[2-(2-bromo-4-nitroanilino)-2-oxoethyl] 2-(2-cyanophenyl)benzoate
CID 27704595
[2-(2-bromo-4-nitroanilino)-2-oxoethyl] 3-phenylsulfanylpropanoate
CID 42962937
[2-(2-bromo-4-nitroanilino)-2-oxoethyl] 3-benzamidobutanoate
CID 46819835

Frequently Asked Questions

What is the IUPAC name of [2-(2-bromo-4-nitroanilino)-2-oxoethyl] 1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylate?
The IUPAC name of [2-(2-bromo-4-nitroanilino)-2-oxoethyl] 1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylate (CID 55485291) is [2-(2-bromo-4-nitroanilino)-2-oxoethyl] 1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylate.
What is the SMILES notation for [2-(2-bromo-4-nitroanilino)-2-oxoethyl] 1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylate?
The canonical SMILES for [2-(2-bromo-4-nitroanilino)-2-oxoethyl] 1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylate is O=C(COC(=O)c1nn(-c2ccccc2)c2c1CCC2)Nc1ccc([N+](=O)[O-])cc1Br.
What is the InChIKey of [2-(2-bromo-4-nitroanilino)-2-oxoethyl] 1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylate?
The InChIKey is SHLLDOPYEPIXCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17BrN4O5/c22-16-11-14(26(29)30)9-10-17(16)23-19(27)12-31-21(28)20-15-7-4-8-18(15)25(24-20)13-5-2-1-3-6-13/h1-3,5-6,9-11H,4,7-8,12H2,(H,23,27).
What are the key properties of [2-(2-bromo-4-nitroanilino)-2-oxoethyl] 1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylate?
[2-(2-bromo-4-nitroanilino)-2-oxoethyl] 1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylate has a molecular weight of 485.29 g/mol, XLogP of 3.83, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-bromo-4-nitroanilino)-2-oxoethyl] 1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylate is sourced from PubChem (CID 55485291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).