[2-(4-ethoxyanilino)-2-oxoethyl] 1-(4-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carboxylate

C24H24FN3O4 — CID 16581145

IUPAC[2-(4-ethoxyanilino)-2-oxoethyl] 1-(4-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carboxylate
SMILESCCOc1ccc(NC(=O)COC(=O)c2nn(-c3ccc(F)cc3)c3c2CCCC3)cc1
InChIInChI=1S/C24H24FN3O4/c1-2-31-19-13-9-17(10-14-19)26-22(29)15-32-24(30)23-20-5-3-4-6-21(20)28(27-23)18-11-7-16(25)8-12-18/h7-14H,2-6,15H2,1H3,(H,26,29)
InChIKeyJFQNHOCHGPRHIA-UHFFFAOYSA-N
MW437.47 g/mol
LogP4.08
Rot. Bonds7

About [2-(4-ethoxyanilino)-2-oxoethyl] 1-(4-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carboxylate

[2-(4-ethoxyanilino)-2-oxoethyl] 1-(4-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carboxylate (PubChem CID 16581145) has the molecular formula C24H24FN3O4 and a molecular weight of 437.47 g/mol. Its IUPAC name is [2-(4-ethoxyanilino)-2-oxoethyl] 1-(4-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carboxylate.

Molecular Properties

Compound Name[2-(4-ethoxyanilino)-2-oxoethyl] 1-(4-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carboxylate
PubChem CID16581145
Molecular FormulaC24H24FN3O4
Molecular Weight437.47 g/mol
Exact Mass437.18
IUPAC Name[2-(4-ethoxyanilino)-2-oxoethyl] 1-(4-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carboxylate
SMILESCCOc1ccc(NC(=O)COC(=O)c2nn(-c3ccc(F)cc3)c3c2CCCC3)cc1
InChIInChI=1S/C24H24FN3O4/c1-2-31-19-13-9-17(10-14-19)26-22(29)15-32-24(30)23-20-5-3-4-6-21(20)28(27-23)18-11-7-16(25)8-12-18/h7-14H,2-6,15H2,1H3,(H,26,29)
InChIKeyJFQNHOCHGPRHIA-UHFFFAOYSA-N
XLogP4.08
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.47
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-[4-(diethylcarbamoyl)anilino]-2-oxoethyl] 1-(4-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylate
CID 46694303
N-[4-[2-(ethylamino)-2-oxoethoxy]phenyl]-1-(4-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 30859959
[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-(2,5-diethoxyanilino)-2-oxoethyl] 1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylate
CID 55485296
[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
N'-[2-(2-ethoxyphenoxy)acetyl]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carbohydrazide
CID 24605294
[2-(benzylcarbamoylamino)-2-oxoethyl] 1-(4-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylate
CID 42025429
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-[ethyl-[(3-fluorophenyl)methyl]amino]-2-oxoethyl] 1-(4-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carboxylate
CID 16612249

Frequently Asked Questions

What is the IUPAC name of [2-(4-ethoxyanilino)-2-oxoethyl] 1-(4-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carboxylate?
The IUPAC name of [2-(4-ethoxyanilino)-2-oxoethyl] 1-(4-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carboxylate (CID 16581145) is [2-(4-ethoxyanilino)-2-oxoethyl] 1-(4-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carboxylate.
What is the SMILES notation for [2-(4-ethoxyanilino)-2-oxoethyl] 1-(4-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carboxylate?
The canonical SMILES for [2-(4-ethoxyanilino)-2-oxoethyl] 1-(4-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carboxylate is CCOc1ccc(NC(=O)COC(=O)c2nn(-c3ccc(F)cc3)c3c2CCCC3)cc1.
What is the InChIKey of [2-(4-ethoxyanilino)-2-oxoethyl] 1-(4-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carboxylate?
The InChIKey is JFQNHOCHGPRHIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24FN3O4/c1-2-31-19-13-9-17(10-14-19)26-22(29)15-32-24(30)23-20-5-3-4-6-21(20)28(27-23)18-11-7-16(25)8-12-18/h7-14H,2-6,15H2,1H3,(H,26,29).
What are the key properties of [2-(4-ethoxyanilino)-2-oxoethyl] 1-(4-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carboxylate?
[2-(4-ethoxyanilino)-2-oxoethyl] 1-(4-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carboxylate has a molecular weight of 437.47 g/mol, XLogP of 4.08, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-ethoxyanilino)-2-oxoethyl] 1-(4-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carboxylate is sourced from PubChem (CID 16581145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).