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

C23H23N3O4 — CID 46681069

IUPAC[2-(2-methoxy-5-methylanilino)-2-oxoethyl] 1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylate
SMILESCOc1ccc(C)cc1NC(=O)COC(=O)c1nn(-c2ccccc2)c2c1CCC2
InChIInChI=1S/C23H23N3O4/c1-15-11-12-20(29-2)18(13-15)24-21(27)14-30-23(28)22-17-9-6-10-19(17)26(25-22)16-7-4-3-5-8-16/h3-5,7-8,11-13H,6,9-10,14H2,1-2H3,(H,24,27)
InChIKeyMYLRXEVUGNYTSG-UHFFFAOYSA-N
MW405.45 g/mol
LogP3.47
Rot. Bonds6

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

[2-(2-methoxy-5-methylanilino)-2-oxoethyl] 1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylate (PubChem CID 46681069) has the molecular formula C23H23N3O4 and a molecular weight of 405.45 g/mol. Its IUPAC name is [2-(2-methoxy-5-methylanilino)-2-oxoethyl] 1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylate.

Molecular Properties

Compound Name[2-(2-methoxy-5-methylanilino)-2-oxoethyl] 1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylate
PubChem CID46681069
Molecular FormulaC23H23N3O4
Molecular Weight405.45 g/mol
Exact Mass405.17
IUPAC Name[2-(2-methoxy-5-methylanilino)-2-oxoethyl] 1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylate
SMILESCOc1ccc(C)cc1NC(=O)COC(=O)c1nn(-c2ccccc2)c2c1CCC2
InChIInChI=1S/C23H23N3O4/c1-15-11-12-20(29-2)18(13-15)24-21(27)14-30-23(28)22-17-9-6-10-19(17)26(25-22)16-7-4-3-5-8-16/h3-5,7-8,11-13H,6,9-10,14H2,1-2H3,(H,24,27)
InChIKeyMYLRXEVUGNYTSG-UHFFFAOYSA-N
XLogP3.47
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.45
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(2,5-diethoxyanilino)-2-oxoethyl] 1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylate
CID 55485296
[2-(2-methyl-3-nitroanilino)-2-oxoethyl] 1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylate
CID 46681202
ethyl 1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylate
CID 14576148
[2-(2-benzoylhydrazinyl)-2-oxoethyl] 1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylate
CID 46680843
[2-(2-bromo-4-nitroanilino)-2-oxoethyl] 1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylate
CID 55485291
[2-(2-methoxy-5-methylanilino)-2-oxoethyl] 2-methoxybenzoate
CID 2715006
[2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 1-(4-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylate
CID 46694041
N-(2,4-dimethoxyphenyl)-1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide
CID 17399023
N-(2-methoxy-5-methylphenyl)-1,5-diphenyl-1,2,4-triazole-3-carboxamide
CID 4799422
[2-(2-methoxy-5-methylanilino)-2-oxoethyl] 4-(2-oxopyrrolidin-1-yl)benzoate
CID 2127028
[2-(5-acetamido-2-methoxyanilino)-2-oxoethyl] 4-oxo-3-phenylphthalazine-1-carboxylate
CID 55398318
[2-(2-chloro-4-methylanilino)-2-oxoethyl] 4-methoxy-1-phenylpyrazole-3-carboxylate
CID 8703385

Frequently Asked Questions

What is the IUPAC name of [2-(2-methoxy-5-methylanilino)-2-oxoethyl] 1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylate?
The IUPAC name of [2-(2-methoxy-5-methylanilino)-2-oxoethyl] 1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylate (CID 46681069) is [2-(2-methoxy-5-methylanilino)-2-oxoethyl] 1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylate.
What is the SMILES notation for [2-(2-methoxy-5-methylanilino)-2-oxoethyl] 1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylate?
The canonical SMILES for [2-(2-methoxy-5-methylanilino)-2-oxoethyl] 1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylate is COc1ccc(C)cc1NC(=O)COC(=O)c1nn(-c2ccccc2)c2c1CCC2.
What is the InChIKey of [2-(2-methoxy-5-methylanilino)-2-oxoethyl] 1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylate?
The InChIKey is MYLRXEVUGNYTSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O4/c1-15-11-12-20(29-2)18(13-15)24-21(27)14-30-23(28)22-17-9-6-10-19(17)26(25-22)16-7-4-3-5-8-16/h3-5,7-8,11-13H,6,9-10,14H2,1-2H3,(H,24,27).
What are the key properties of [2-(2-methoxy-5-methylanilino)-2-oxoethyl] 1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylate?
[2-(2-methoxy-5-methylanilino)-2-oxoethyl] 1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylate has a molecular weight of 405.45 g/mol, XLogP of 3.47, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methoxy-5-methylanilino)-2-oxoethyl] 1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylate is sourced from PubChem (CID 46681069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).