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

C22H20N4O4 — CID 46680843

IUPAC[2-(2-benzoylhydrazinyl)-2-oxoethyl] 1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylate
SMILESO=C(COC(=O)c1nn(-c2ccccc2)c2c1CCC2)NNC(=O)c1ccccc1
InChIInChI=1S/C22H20N4O4/c27-19(23-24-21(28)15-8-3-1-4-9-15)14-30-22(29)20-17-12-7-13-18(17)26(25-20)16-10-5-2-6-11-16/h1-6,8-11H,7,12-14H2,(H,23,27)(H,24,28)
InChIKeyGFWQVSHYIFGKFZ-UHFFFAOYSA-N
MW404.43 g/mol
LogP1.98
Rot. Bonds5

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

[2-(2-benzoylhydrazinyl)-2-oxoethyl] 1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylate (PubChem CID 46680843) has the molecular formula C22H20N4O4 and a molecular weight of 404.43 g/mol. Its IUPAC name is [2-(2-benzoylhydrazinyl)-2-oxoethyl] 1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylate.

Molecular Properties

Compound Name[2-(2-benzoylhydrazinyl)-2-oxoethyl] 1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylate
PubChem CID46680843
Molecular FormulaC22H20N4O4
Molecular Weight404.43 g/mol
Exact Mass404.15
IUPAC Name[2-(2-benzoylhydrazinyl)-2-oxoethyl] 1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylate
SMILESO=C(COC(=O)c1nn(-c2ccccc2)c2c1CCC2)NNC(=O)c1ccccc1
InChIInChI=1S/C22H20N4O4/c27-19(23-24-21(28)15-8-3-1-4-9-15)14-30-22(29)20-17-12-7-13-18(17)26(25-20)16-10-5-2-6-11-16/h1-6,8-11H,7,12-14H2,(H,23,27)(H,24,28)
InChIKeyGFWQVSHYIFGKFZ-UHFFFAOYSA-N
XLogP1.98
TPSA102.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.43
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N'-benzoyl-1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbohydrazide
CID 46682483
ethyl 1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylate
CID 14576148
[2-(2-methoxy-5-methylanilino)-2-oxoethyl] 1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylate
CID 46681069
[2-[(1-ethoxycarbonylpiperidin-4-yl)amino]-2-oxoethyl] 1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylate
CID 46681221
[2-(2,5-diethoxyanilino)-2-oxoethyl] 1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylate
CID 55485296
N'-[2-(2-cyanophenoxy)acetyl]-1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbohydrazide
CID 24586964
1,3-thiazol-2-ylmethyl 1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylate
CID 47588176
[2-(benzylcarbamoylamino)-2-oxoethyl] 1-(4-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylate
CID 42025429
[2-(2-methyl-3-nitroanilino)-2-oxoethyl] 1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylate
CID 46681202
[2-(2-bromo-4-nitroanilino)-2-oxoethyl] 1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylate
CID 55485291
N'-(2-fluorobenzoyl)-1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbohydrazide
CID 17421166
3-cyanopropyl 1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylate
CID 46680776

Frequently Asked Questions

What is the IUPAC name of [2-(2-benzoylhydrazinyl)-2-oxoethyl] 1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylate?
The IUPAC name of [2-(2-benzoylhydrazinyl)-2-oxoethyl] 1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylate (CID 46680843) is [2-(2-benzoylhydrazinyl)-2-oxoethyl] 1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylate.
What is the SMILES notation for [2-(2-benzoylhydrazinyl)-2-oxoethyl] 1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylate?
The canonical SMILES for [2-(2-benzoylhydrazinyl)-2-oxoethyl] 1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylate is O=C(COC(=O)c1nn(-c2ccccc2)c2c1CCC2)NNC(=O)c1ccccc1.
What is the InChIKey of [2-(2-benzoylhydrazinyl)-2-oxoethyl] 1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylate?
The InChIKey is GFWQVSHYIFGKFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O4/c27-19(23-24-21(28)15-8-3-1-4-9-15)14-30-22(29)20-17-12-7-13-18(17)26(25-20)16-10-5-2-6-11-16/h1-6,8-11H,7,12-14H2,(H,23,27)(H,24,28).
What are the key properties of [2-(2-benzoylhydrazinyl)-2-oxoethyl] 1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylate?
[2-(2-benzoylhydrazinyl)-2-oxoethyl] 1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylate has a molecular weight of 404.43 g/mol, XLogP of 1.98, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-benzoylhydrazinyl)-2-oxoethyl] 1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylate is sourced from PubChem (CID 46680843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).