[2-[4-(diethylcarbamoyl)anilino]-2-oxoethyl] 1-(4-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylate

C26H27FN4O4 — CID 46694303

IUPAC[2-[4-(diethylcarbamoyl)anilino]-2-oxoethyl] 1-(4-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylate
SMILESCCN(CC)C(=O)c1ccc(NC(=O)COC(=O)c2nn(-c3ccc(F)cc3)c3c2CCC3)cc1
InChIInChI=1S/C26H27FN4O4/c1-3-30(4-2)25(33)17-8-12-19(13-9-17)28-23(32)16-35-26(34)24-21-6-5-7-22(21)31(29-24)20-14-10-18(27)11-15-20/h8-15H,3-7,16H2,1-2H3,(H,28,32)
InChIKeyPDNSVCGOVNRVKQ-UHFFFAOYSA-N
MW478.52 g/mol
LogP3.78
Rot. Bonds8

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

[2-[4-(diethylcarbamoyl)anilino]-2-oxoethyl] 1-(4-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylate (PubChem CID 46694303) has the molecular formula C26H27FN4O4 and a molecular weight of 478.52 g/mol. Its IUPAC name is [2-[4-(diethylcarbamoyl)anilino]-2-oxoethyl] 1-(4-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylate.

Molecular Properties

Compound Name[2-[4-(diethylcarbamoyl)anilino]-2-oxoethyl] 1-(4-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylate
PubChem CID46694303
Molecular FormulaC26H27FN4O4
Molecular Weight478.52 g/mol
Exact Mass478.20
IUPAC Name[2-[4-(diethylcarbamoyl)anilino]-2-oxoethyl] 1-(4-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylate
SMILESCCN(CC)C(=O)c1ccc(NC(=O)COC(=O)c2nn(-c3ccc(F)cc3)c3c2CCC3)cc1
InChIInChI=1S/C26H27FN4O4/c1-3-30(4-2)25(33)17-8-12-19(13-9-17)28-23(32)16-35-26(34)24-21-6-5-7-22(21)31(29-24)20-14-10-18(27)11-15-20/h8-15H,3-7,16H2,1-2H3,(H,28,32)
InChIKeyPDNSVCGOVNRVKQ-UHFFFAOYSA-N
XLogP3.78
TPSA93.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.52
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(4-ethoxyanilino)-2-oxoethyl] 1-(4-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carboxylate
CID 16581145
[2-[di(propan-2-yl)amino]-2-oxoethyl] 1-(4-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carboxylate
CID 16603476
[2-(3-methylbutan-2-ylamino)-2-oxoethyl] 1-(4-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carboxylate
CID 55497545
[2-[ethyl-[(3-fluorophenyl)methyl]amino]-2-oxoethyl] 1-(4-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carboxylate
CID 16612249
2-[ethyl-[1-(4-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]amino]acetic acid
CID 119206416
N-[4-(dimethylcarbamoyl)phenyl]-1-(4-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 41191360
[2-(benzylcarbamoylamino)-2-oxoethyl] 1-(4-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylate
CID 42025429
N-[4-[2-(ethylamino)-2-oxoethoxy]phenyl]-1-(4-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 30859959
1-(4-fluorophenyl)-N-methyl-N-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide
CID 25492258
[2-(2-nitroanilino)-2-oxoethyl] 1-(4-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carboxylate
CID 30178402
[2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 1-(4-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylate
CID 46694041
[2-(benzylcarbamoylamino)-2-oxoethyl] 1-(4-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carboxylate
CID 33397224

Frequently Asked Questions

What is the IUPAC name of [2-[4-(diethylcarbamoyl)anilino]-2-oxoethyl] 1-(4-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylate?
The IUPAC name of [2-[4-(diethylcarbamoyl)anilino]-2-oxoethyl] 1-(4-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylate (CID 46694303) is [2-[4-(diethylcarbamoyl)anilino]-2-oxoethyl] 1-(4-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylate.
What is the SMILES notation for [2-[4-(diethylcarbamoyl)anilino]-2-oxoethyl] 1-(4-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylate?
The canonical SMILES for [2-[4-(diethylcarbamoyl)anilino]-2-oxoethyl] 1-(4-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylate is CCN(CC)C(=O)c1ccc(NC(=O)COC(=O)c2nn(-c3ccc(F)cc3)c3c2CCC3)cc1.
What is the InChIKey of [2-[4-(diethylcarbamoyl)anilino]-2-oxoethyl] 1-(4-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylate?
The InChIKey is PDNSVCGOVNRVKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27FN4O4/c1-3-30(4-2)25(33)17-8-12-19(13-9-17)28-23(32)16-35-26(34)24-21-6-5-7-22(21)31(29-24)20-14-10-18(27)11-15-20/h8-15H,3-7,16H2,1-2H3,(H,28,32).
What are the key properties of [2-[4-(diethylcarbamoyl)anilino]-2-oxoethyl] 1-(4-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylate?
[2-[4-(diethylcarbamoyl)anilino]-2-oxoethyl] 1-(4-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylate has a molecular weight of 478.52 g/mol, XLogP of 3.78, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(diethylcarbamoyl)anilino]-2-oxoethyl] 1-(4-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylate is sourced from PubChem (CID 46694303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).