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

C24H23FN4O4 — CID 33397224

IUPAC[2-(benzylcarbamoylamino)-2-oxoethyl] 1-(4-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carboxylate
SMILESO=C(COC(=O)c1nn(-c2ccc(F)cc2)c2c1CCCC2)NC(=O)NCc1ccccc1
InChIInChI=1S/C24H23FN4O4/c25-17-10-12-18(13-11-17)29-20-9-5-4-8-19(20)22(28-29)23(31)33-15-21(30)27-24(32)26-14-16-6-2-1-3-7-16/h1-3,6-7,10-13H,4-5,8-9,14-15H2,(H2,26,27,30,32)
InChIKeyMTMGSYRQEUDQOS-UHFFFAOYSA-N
MW450.47 g/mol
LogP3.07
Rot. Bonds6

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

[2-(benzylcarbamoylamino)-2-oxoethyl] 1-(4-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carboxylate (PubChem CID 33397224) has the molecular formula C24H23FN4O4 and a molecular weight of 450.47 g/mol. Its IUPAC name is [2-(benzylcarbamoylamino)-2-oxoethyl] 1-(4-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carboxylate.

Molecular Properties

Compound Name[2-(benzylcarbamoylamino)-2-oxoethyl] 1-(4-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carboxylate
PubChem CID33397224
Molecular FormulaC24H23FN4O4
Molecular Weight450.47 g/mol
Exact Mass450.17
IUPAC Name[2-(benzylcarbamoylamino)-2-oxoethyl] 1-(4-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carboxylate
SMILESO=C(COC(=O)c1nn(-c2ccc(F)cc2)c2c1CCCC2)NC(=O)NCc1ccccc1
InChIInChI=1S/C24H23FN4O4/c25-17-10-12-18(13-11-17)29-20-9-5-4-8-19(20)22(28-29)23(31)33-15-21(30)27-24(32)26-14-16-6-2-1-3-7-16/h1-3,6-7,10-13H,4-5,8-9,14-15H2,(H2,26,27,30,32)
InChIKeyMTMGSYRQEUDQOS-UHFFFAOYSA-N
XLogP3.07
TPSA102.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.47
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(benzylcarbamoylamino)-2-oxoethyl] 1-(4-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylate
CID 42025429
[2-(3-methylbutan-2-ylamino)-2-oxoethyl] 1-(4-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carboxylate
CID 55497545
[2-(2-nitroanilino)-2-oxoethyl] 1-(4-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carboxylate
CID 30178402
[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-[4-(diethylcarbamoyl)anilino]-2-oxoethyl] 1-(4-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylate
CID 46694303
1-(4-fluorophenyl)-N-[(4-methylphenyl)methyl]-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide
CID 42492084
[2-(2-benzoylhydrazinyl)-2-oxoethyl] 1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylate
CID 46680843
N-benzyl-1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide
CID 17492126
1-(4-fluorophenyl)-N-[[4-(methylcarbamoyl)phenyl]methyl]-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 30839353
[2-[ethyl-[(3-fluorophenyl)methyl]amino]-2-oxoethyl] 1-(4-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carboxylate
CID 16612249
1-(4-fluorophenyl)-N-[[3-(methylcarbamoyl)phenyl]methyl]-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 30859045

Frequently Asked Questions

What is the IUPAC name of [2-(benzylcarbamoylamino)-2-oxoethyl] 1-(4-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carboxylate?
The IUPAC name of [2-(benzylcarbamoylamino)-2-oxoethyl] 1-(4-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carboxylate (CID 33397224) is [2-(benzylcarbamoylamino)-2-oxoethyl] 1-(4-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carboxylate.
What is the SMILES notation for [2-(benzylcarbamoylamino)-2-oxoethyl] 1-(4-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carboxylate?
The canonical SMILES for [2-(benzylcarbamoylamino)-2-oxoethyl] 1-(4-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carboxylate is O=C(COC(=O)c1nn(-c2ccc(F)cc2)c2c1CCCC2)NC(=O)NCc1ccccc1.
What is the InChIKey of [2-(benzylcarbamoylamino)-2-oxoethyl] 1-(4-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carboxylate?
The InChIKey is MTMGSYRQEUDQOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23FN4O4/c25-17-10-12-18(13-11-17)29-20-9-5-4-8-19(20)22(28-29)23(31)33-15-21(30)27-24(32)26-14-16-6-2-1-3-7-16/h1-3,6-7,10-13H,4-5,8-9,14-15H2,(H2,26,27,30,32).
What are the key properties of [2-(benzylcarbamoylamino)-2-oxoethyl] 1-(4-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carboxylate?
[2-(benzylcarbamoylamino)-2-oxoethyl] 1-(4-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carboxylate has a molecular weight of 450.47 g/mol, XLogP of 3.07, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(benzylcarbamoylamino)-2-oxoethyl] 1-(4-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carboxylate is sourced from PubChem (CID 33397224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).